
  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
    2.3696   -2.5575    0.0000 C   0  0
    1.9484   -3.2638    0.0000 C   0  0
    2.3547   -3.9809    0.0000 C   0  0
    3.1806   -3.9877    0.0000 C   0  0
    3.5985   -3.2715    0.0000 C   0  0
    3.1898   -2.5572    0.0000 C   0  0
    3.2229   -1.1287    0.0000 N   0  0
    0.9986   -0.0458    0.0000 C   0  0
    0.9974   -0.8732    0.0000 C   0  0
    1.7122   -1.2860    0.0000 C   0  0
    1.7104    0.3670    0.0000 C   0  0
    3.2171    0.2165    0.0000 N   0  0
    2.4258   -0.0422    0.0000 C   0  0
    2.4284   -0.8753    0.0000 C   0  0
    3.7075   -0.4517    0.0000 C   0  0
    4.5325   -0.4471    0.0000 C   0  0
    4.9473   -1.1601    0.0000 C   0  0
    5.7715   -1.1557    0.0000 C   0  0
    6.1808   -0.4384    0.0000 C   0  0
    5.7598    0.2761    0.0000 C   0  0
    4.9369    0.2682    0.0000 C   0  0
    6.1657    0.9943    0.0000 C   0  0
    6.9907    1.0019    0.0000 C   0  0
    7.3966    1.7201    0.0000 C   0  0
    8.2215    1.7277    0.0000 N   0  0
    6.9775    2.4308    0.0000 O   0  0
    8.6406    1.0171    0.0000 O   0  0
    3.6187   -1.8525    0.0000 C   0  0
 12 13  1  0
 14  7  1  0
  7 15  1  0
 15 12  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
  4  5  1  0
 17 18  1  0
  9 10  1  0
 18 19  2  0
 10 14  2  0
 19 20  1  0
  2  3  1  0
 20 21  2  0
 21 16  1  0
 13 11  2  0
 20 22  1  0
 11  8  1  0
 22 23  2  0
 13 14  1  0
 23 24  1  0
  5  6  2  0
 24 25  1  0
  6  1  1  0
 24 26  2  0
  1  2  2  0
 25 27  1  0
  3  4  2  0
  7 28  1  0
 28  6  1  0
M  END

><pIC50 value against TTDS00095>
7.30102999566398

><pIC50 value against TTDR01167>
7.20065945054642

$$$$

          05080814042D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   -0.5669   -0.1444    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1495    0.2690    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1466    1.0995    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5687    1.5086    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2818    0.2685    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2805    1.0974    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0685    1.3548    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5568    0.6849    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0705    0.0136    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3222    2.1398    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3818    0.6861    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7953   -0.0278    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8596    1.5147    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5756    1.1049    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2885    1.5201    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0045    1.1103    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2854    2.3451    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7174    1.5255    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6186   -0.0275    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0320   -0.7405    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6205   -1.4566    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7913   -1.4551    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3815   -0.7415    0.0000 C   0  0  0  0  0  0           0  0  0
  8 11  1  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
  5  1  1  0     0  0
  3 13  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
 15 17  2  0     0  0
  7  8  1  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 12 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  2  0     0  0
  7 10  2  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.60205999132796

><pIC50 value against TTDR01167>
6.63827216398241

$$$$

          11280715012D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    2.1042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0167   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5375   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0250   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2500   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333    0.9083    0.0000 F   0  0  0  0  0  0           0  0  0
    9.9625   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8167   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -1.5250    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  1  1  0     0  0
  6  2  1  0     0  0
  7 18  1  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 11  2  0     0  0
 16 14  1  0     0  0
 17 13  1  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
  4  6  2  0     0  0
 15 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.26760624017703

><pIC50 value against TTDR01167>
8.26760624017703

$$$$

          11280715252D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    9.4625   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2042   -3.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5917   -4.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7667   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7875   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4125   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9542   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0292   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -1.2167    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 10  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  6  1  0     0  0
 10 14  2  0     0  0
 11 13  1  0     0  0
 12 15  1  0     0  0
 13 12  2  0     0  0
 14 12  1  0     0  0
 15 19  1  0     0  0
 16  4  1  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19 21  1  0     0  0
 20 16  1  0     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
 24 18  2  0     0  0
 25 17  1  0     0  0
 26 24  1  0     0  0
  7  5  2  0     0  0
 11  6  2  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.95860731484178

><pIC50 value against TTDR01167>
5.95860731484178

$$$$

          11280715202D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9958   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.7250   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1833   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  1  2  0     0  0
  7  5  1  0     0  0
  8 14  1  0     0  0
  9  7  1  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12  4  2  0     0  0
 13 10  2  0     0  0
 14 18  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17 11  1  0     0  0
 18 20  1  0     0  0
 19 17  1  0     0  0
 20 19  1  0     0  0
 21 16  2  0     0  0
 22 15  1  0     0  0
 23 21  1  0     0  0
 13  5  1  0     0  0
 23 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.67778070526608

><pIC50 value against TTDR01167>
6.67778070526608

$$$$

          05080814032D 1   1.00000     0.00000     0

 42 45  0     1  0            999 V2000
   11.6480   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4716   -0.7042    0.0000 C   0  0  3  0  0  0           0  0  0
   12.6531    0.1016    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4476    0.2902    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4445    1.1125    0.0000 C   0  0  1  0  0  0           0  0  0
   12.6331    1.2952    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4436    2.0930    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6395    1.1063    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6469    0.2846    0.0000 C   0  0  1  0  0  0           0  0  0
   11.4590    0.1083    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1346   -1.3509    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9552    2.7411    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0882    1.6295    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0964   -0.2207    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1828   -1.1135    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0527   -1.4138    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8091    1.2268    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5183    1.6497    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2392    1.2469    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9484    1.6699    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6693    1.2672    0.0000 S   0  0  0  0  0  0           0  0  0
   18.3785    1.6901    0.0000 S   0  0  0  0  0  0           0  0  0
   19.0995    1.2874    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1063    0.4612    0.0000 N   0  0  0  0  0  0           0  0  0
   19.8263    0.0586    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5365    0.4815    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5222    1.3114    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8015    1.7104    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0063   -0.2366    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2348    0.0575    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1077    0.8735    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3370    1.1677    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6955    0.6463    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8300   -0.1728    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6007   -0.4631    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0818    2.7775    0.0000 H   0  0  0  0  0  0           0  0  0
   11.4312    1.2900    0.0000 N   0  0  3  0  0  0           0  0  0
   11.6732    2.0602    0.0000 C   0  0  2  0  0  0           0  0  0
   11.0154    2.5284    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3669    2.0475    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6239    1.2822    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9216    1.5222    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  1  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
  1 11  2  0     0  0
 23 24  2  0     0  0
  1  2  1  0     0  0
 24 25  1  0     0  0
  7 12  2  0     0  0
 25 26  2  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
  5 13  1  1     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  3  4  1  0     0  0
  9 29  1  1     0  0
  4 14  2  0     0  0
 29 30  1  0     0  0
  4  5  1  0     0  0
 30 31  2  0     0  0
  2 15  1  0     0  0
 31 32  1  0     0  0
  5  6  1  0     0  0
 32 33  2  0     0  0
  2 16  1  0     0  0
 33 34  1  0     0  0
  6  7  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 13 17  1  0     0  0
 38 36  1  1     0  0
 37 38  1  0     0  0
  7 38  1  0     0  0
 17 18  1  0     0  0
 37  8  1  0     0  0
 18 19  1  0     0  0
  8  9  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 41 37  1  0     0  0
 19 20  1  0     0  0
  8 42  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.4089353929735

><pIC50 value against TTDR01167>
6.3936186348894

$$$$

  CDK    9/16/09,10:1

 25 26  0  0  0  0  0  0  0  0999 V2000
   -2.7848    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859    2.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    2.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547    2.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575    3.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729    3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132    2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286    1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2095    0.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981    1.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    2.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    2.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730    3.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183    2.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    2.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762    2.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900    2.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775    1.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5052    2.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0 
  6  1  1  0  0  0  0 
  4 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 14 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  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 
 11 12  2  0  0  0  0 
 22 24  2  0  0  0  0 
 12  7  1  0  0  0  0 
 23 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.04575749056067

><pIC50 value against TTDR01167>
8.04575749056067

$$$$

  SciTegic01161211212D

 19 19  0  0  0  0            999 V2000
    2.0145  -17.8292    0.0000 C   0  0
    2.7289  -18.2417    0.0000 C   0  0
    2.7289  -19.0667    0.0000 O   0  0
    3.4434  -17.8292    0.0000 N   0  0
    4.1579  -18.2417    0.0000 O   0  0
    1.3000  -18.2417    0.0000 C   0  0
    0.5855  -17.8292    0.0000 C   0  0
   -0.1289  -18.2417    0.0000 C   0  0
   -0.8434  -17.8292    0.0000 C   0  0
   -1.5579  -18.2417    0.0000 C   0  0
   -2.2724  -17.8292    0.0000 N   0  0
   -2.9868  -18.2417    0.0000 C   0  0
   -3.7013  -17.8292    0.0000 C   0  0
   -2.9868  -19.0667    0.0000 O   0  0
   -3.6998  -17.0031    0.0000 C   0  0
   -4.4134  -16.5907    0.0000 C   0  0
   -5.1289  -17.0032    0.0000 C   0  0
   -5.1262  -17.8325    0.0000 C   0  0
   -4.4120  -18.2412    0.0000 C   0  0
  9 10  1  0
  2  3  2  0
 10 11  1  0
  1  6  1  0
 11 12  1  0
  1  2  1  0
 12 13  1  0
  6  7  1  0
 12 14  2  0
  2  4  1  0
 13 15  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
 19 13  1  0
M  END

><pIC50 value against TTDS00095>
6.24565166428898

><pIC50 value against TTDR01167>
6.24565166428898

$$$$

  CDK    9/16/09,10:4

 34 36  0  0  0  0  0  0  0  0999 V2000
   -0.9442   -9.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267  -10.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207  -10.9864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848   -9.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023  -10.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138   -9.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313  -10.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -9.7229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603  -10.1302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670  -10.5424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -9.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548  -10.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322  -11.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497  -10.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263  -12.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087  -12.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027  -13.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131  -13.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074  -14.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893  -15.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245  -14.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153  -13.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369   -8.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452   -8.7640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530   -9.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960  -10.0905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778   -9.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -8.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -8.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7255   -9.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220  -10.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992  -10.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5505   -9.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9507   -8.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2  3  1  6  0  0  0 
 20 21  1  0  0  0  0 
  9 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  1 23  2  0  0  0  0 
  5  6  1  0  0  0  0 
  9 12  2  0  0  0  0 
  1  2  1  0  0  0  0 
  3 13  1  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 
 26  1  1  0  0  0  0 
  6  7  1  0  0  0  0 
 25 27  1  0  0  0  0 
 13 14  2  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 15  1  0  0  0  0 
 29 30  2  0  0  0  0 
  7  8  1  0  0  0  0 
 30 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
 30 33  1  0  0  0  0 
 16 17  1  0  0  0  0 
 33 34  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.30102999566398

><pIC50 value against TTDR01167>
6.31875876262441

$$$$

          11280715322D 1   1.00000     0.00000     0

 44 47  0     1  0            999 V2000
    6.2667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3750    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0667    0.1583    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4792    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6292   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5417   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4292   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -0.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3125   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9292    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9667   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -0.1250    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 17  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  4  1  0     0  0
 14 17  1  6     0  0
 18 10  1  0     0  0
 19  1  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22 12  2  0     0  0
 23 33  1  0     0  0
 24 23  2  0     0  0
 25  5  1  0     0  0
  7 26  1  6     0  0
 27  2  1  0     0  0
 28 23  1  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 13 31  1  1     0  0
 18 32  1  6     0  0
 33 38  1  0     0  0
 34 26  1  0     0  0
 35 26  1  0     0  0
 36 25  1  0     0  0
 37 28  1  0     0  0
 38 39  1  0     0  0
 39 32  1  0     0  0
 40 27  1  0     0  0
 41 42  1  0     0  0
 42 30  2  0     0  0
 43 40  1  0     0  0
 44 34  1  0     0  0
 43 31  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 41 29  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.13076828026902

><pIC50 value against TTDR01167>
7.13076828026902

$$$$

  CDK    12/20/10,14:45

 21 22  0  0  0  0  0  0  0  0999 V2000
   11.2458   -8.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0333   -8.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5167   -9.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2458   -9.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5292   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0292   -9.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3417   -9.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7500   -9.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5750   -9.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8167   -8.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5292   -7.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917   -9.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9875  -10.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2917   -7.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   -8.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8125  -10.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   -7.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3833   -8.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3833   -7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6708   -8.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6708   -7.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  2  1  0  0  0  0 
  4  1  2  0  0  0  0 
  5  1  1  0  0  0  0 
  6  4  1  0  0  0  0 
  7  3  1  0  0  0  0 
  8  7  2  0  0  0  0 
  9  8  1  0  0  0  0 
 10  5  1  0  0  0  0 
 11  5  2  0  0  0  0 
 12  9  2  0  0  0  0 
 13  9  1  0  0  0  0 
 14  2  1  0  0  0  0 
 15 10  1  0  0  0  0 
 16 13  1  0  0  0  0 
 17 15  1  0  0  0  0 
 18 15  2  0  0  0  0 
 19 17  2  0  0  0  0 
 20 18  1  0  0  0  0 
 21 19  1  0  0  0  0 
  3  6  2  0  0  0  0 
 20 21  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.25963731050576

><pIC50 value against TTDR01167>
7.52287874528034

$$$$

  SciTegic12131016252D

 22 23  0  0  0  0            999 V2000
   12.0287    0.3417    0.0000 C   0  0
   12.7432    0.7542    0.0000 N   0  0
   12.0287   -0.4833    0.0000 O   0  0
   13.4577    0.3417    0.0000 C   0  0
   14.1709    0.7584    0.0000 C   0  0
   14.8849    0.3466    0.0000 C   0  0
   14.8853   -0.4793    0.0000 C   0  0
   14.1658   -0.8916    0.0000 C   0  0
   13.4548   -0.4774    0.0000 C   0  0
    9.1708    0.3417    0.0000 C   0  0
    9.8853    0.7542    0.0000 C   0  0
    8.4564    0.7542    0.0000 C   0  0
    8.3689    1.5726    0.0000 C   0  0
    7.5620    1.7441    0.0000 C   0  0
    7.1495    1.0296    0.0000 N   0  0
    7.7015    0.4165    0.0000 O   0  0
    7.2264    2.4977    0.0000 C   0  0
    7.7113    3.1652    0.0000 O   0  0
    6.4059    2.5840    0.0000 N   0  0
    5.9210    1.9165    0.0000 O   0  0
   10.5998    0.3417    0.0000 C   0  0
   11.3142    0.7542    0.0000 C   0  0
  5  6  1  0
 10 12  1  0
 15 16  1  0
  1  2  1  0
 13 14  1  0
  6  7  2  0
  2  4  1  0
  7  8  1  0
 12 13  2  0
 14 15  2  0
 16 12  1  0
 14 17  1  0
  8  9  2  0
 17 18  2  0
  9  4  1  0
 17 19  1  0
  4  5  2  0
 19 20  1  0
  1  3  2  0
 11 21  1  0
 10 11  1  0
 21 22  1  0
 22  1  1  0
M  END

><pIC50 value against TTDS00095>
5.30539480106643

><pIC50 value against TTDR01167>
6.36653154442041

$$$$

  CDK    9/16/09,10:4

 33 35  0  0  0  0  0  0  0  0999 V2000
   -2.5074   -9.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -8.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -9.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029   -7.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733  -10.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678   -8.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -9.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -8.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788   -9.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903   -8.7422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -9.1496    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146   -9.5619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194   -8.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023   -9.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887   -8.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087   -7.8979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617   -9.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848  -10.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789  -11.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023  -10.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613  -11.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553  -12.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657  -12.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600  -13.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419  -14.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281  -13.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373  -12.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659   -8.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994   -7.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3521   -6.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -6.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6361   -7.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809   -8.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 29  1  0  0  0  0 
 28 17  1  0  0  0  0 
 17 15  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5 18  1  0  0  0  0 
  3  5  1  6  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  2  3  1  0  0  0  0 
 19 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  3  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
 11 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 11 14  2  0  0  0  0 
  2  4  2  0  0  0  0 
 28 29  2  0  0  0  0 
  1 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
 15 16  1  0  0  0  0 
 30 31  2  0  0  0  0 
  7  8  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.34678748622466

><pIC50 value against TTDR01167>
6.72124639904717

$$$$

  SciTegic01161211232D

 26 28  0  0  0  0            999 V2000
    0.7064    1.1580    0.0000 S   0  0
    1.3504    1.6725    0.0000 C   0  0
    1.0626    2.4457    0.0000 C   0  0
    0.2359    2.4085    0.0000 C   0  0
    0.0198    1.6132    0.0000 C   0  0
    2.0635    1.2576    0.0000 C   0  0
    2.0608    0.4326    0.0000 O   0  0
    2.7794    1.6677    0.0000 C   0  0
    3.4925    1.2528    0.0000 F   0  0
    2.7821    2.4927    0.0000 F   0  0
    3.4536    2.1477    0.0000 F   0  0
   -0.7523    1.3226    0.0000 C   0  0
   -1.4540    1.7562    0.0000 O   0  0
   -0.7763    0.4983    0.0000 N   0  0
   -1.5026    0.1069    0.0000 C   0  0
   -0.0742    0.0649    0.0000 C   0  0
   -2.2046    0.5403    0.0000 C   0  0
   -2.1780    1.3646    0.0000 C   0  0
   -2.8792    1.7978    0.0000 C   0  0
   -2.9263    0.1480    0.0000 C   0  0
   -3.6282    0.5775    0.0000 C   0  0
   -3.6061    1.4069    0.0000 C   0  0
   -4.3123    1.8389    0.0000 N   0  0
   -5.0410    1.4426    0.0000 C   0  0
   -5.0592    0.6099    0.0000 C   0  0
   -4.3523    0.1816    0.0000 N   0  0
 12 13  2  0
 12 14  1  0
  6  7  2  0
 14 15  1  0
  2  3  2  0
 14 16  1  0
  6  8  1  0
 15 17  1  0
  3  4  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
 19 22  2  0
  4  5  2  0
 21 20  2  0
 20 17  1  0
  8 10  1  0
  5  1  1  0
 21 22  1  0
  8 11  1  0
 22 23  1  0
  1  2  1  0
 23 24  2  0
  5 12  1  0
 24 25  1  0
  2  6  1  0
 25 26  2  0
 26 21  1  0
M  END

><pIC50 value against TTDS00095>
6.23657200643706

><pIC50 value against TTDR01167>
7.05060999335509

$$$$

          11280714502D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    5.2792   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5625   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -1.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1292   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4375    0.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042    0.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5625   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -2.7875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0125    0.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7042   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 16  1  0     0  0
  6 13  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 10  1  0     0  0
 13 11  2  0     0  0
 14  6  1  0     0  0
 15 18  1  0     0  0
 16 19  1  0     0  0
 17  3  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
 20 17  1  0     0  0
 21  9  1  0     0  0
 22 14  2  0     0  0
 23 14  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
 12  6  2  0     0  0
  5 15  1  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.50863830616573

><pIC50 value against TTDR01167>
6.50863830616573

$$$$

          11280715192D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
   -2.0833    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8000    1.0958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0833   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5125    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.7000    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.3708    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  4  1  0     0  0
  9  4  2  0     0  0
 10  6  1  0     0  0
 11 12  1  0     0  0
 12 10  1  0     0  0
 13  9  1  0     0  0
 14  8  2  0     0  0
 15 13  2  0     0  0
 14 15  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.43179827593301

><pIC50 value against TTDR01167>
6.43179827593301

$$$$

          11280715002D 1   1.00000     0.00000     0

 22 22  0     1  0            999 V2000
    1.8667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9833    0.0083    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8542   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2875   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2917   -1.6417    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -1.6417    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 16  1  0     0  0
  5 12  1  0     0  0
  6  1  2  0     0  0
  7  5  1  0     0  0
  8  4  2  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12 10  2  0     0  0
 13  4  1  0     0  0
 14 13  1  0     0  0
 15  2  1  0     0  0
 16 20  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 15  1  0     0  0
 20 22  1  0     0  0
 15 21  1  1     0  0
 22 19  1  0     0  0
  5 11  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.44490555142168

><pIC50 value against TTDR01167>
6.44490555142168

$$$$

  SciTegic01161211252D

 27 29  0  0  0  0            999 V2000
   13.4197  -13.4381    0.0000 N   0  0
   13.8683  -12.1699    0.0000 C   0  0
   13.0362  -12.1462    0.0000 N   0  0
   12.7573  -12.9314    0.0000 C   0  0
   14.1044  -12.9645    0.0000 C   0  0
   14.8161  -13.3818    0.0000 C   0  0
   14.8094  -14.2067    0.0000 C   0  0
   15.5207  -14.6231    0.0000 C   0  0
   16.2385  -14.2147    0.0000 C   0  0
   16.2405  -13.3854    0.0000 C   0  0
   15.5287  -12.9726    0.0000 C   0  0
   16.9559  -12.9744    0.0000 C   0  0
   17.6695  -13.3885    0.0000 C   0  0
   18.3848  -12.9775    0.0000 C   0  0
   19.0984  -13.3916    0.0000 N   0  0
   18.3866  -12.1525    0.0000 O   0  0
   19.0966  -14.2166    0.0000 O   0  0
   11.9664  -13.1660    0.0000 C   0  0
   14.3710  -11.5158    0.0000 C   0  0
   13.4000  -14.2629    0.0000 C   0  0  2  0  0  0
   12.6744  -14.6567    0.0000 C   0  0
   12.6528  -15.4778    0.0000 C   0  0
   13.3553  -15.9111    0.0000 C   0  0
   14.0812  -15.5171    0.0000 N   0  0
   14.1047  -14.6898    0.0000 C   0  0
   14.7841  -15.9489    0.0000 C   0  0
   14.7616  -16.7736    0.0000 C   0  0
 12 13  2  0
  3  4  2  0
 13 14  1  0
  6  7  2  0
 14 15  1  0
  2  3  1  0
 14 16  2  0
  7  8  1  0
 15 17  1  0
  4  1  1  0
  4 18  1  0
  8  9  2  0
  2 19  1  0
  1  5  1  0
 20  1  1  1
 20 21  1  0
  9 10  1  0
  5  2  2  0
 10 11  2  0
 11  6  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 10 12  1  0
 24 26  1  0
  5  6  1  0
 26 27  1  0
M  END

><pIC50 value against TTDS00095>
6.30102999566398

><pIC50 value against TTDR01167>
6.39794000867204

$$$$

  CDK    9/16/09,9:51

 24 25  0  0  0  0  0  0  0  0999 V2000
   11.7909  -27.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7897  -27.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5044  -28.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2206  -27.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2177  -27.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5026  -26.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9304  -26.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6414  -26.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3522  -25.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0699  -26.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7807  -25.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4984  -26.2099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738  -24.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2092  -25.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0751  -28.3099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3612  -27.8971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6429  -27.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7735  -27.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9525  -28.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448  -26.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9273  -26.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2090  -26.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2127  -27.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9307  -27.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
  2 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  3  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 16 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  2  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7

><pIC50 value against TTDR01167>
6.63236458020949

$$$$

  SciTegic01161211252D

 22 22  0  0  0  0            999 V2000
    2.8439   -4.2555    0.0000 C   0  0
    3.5563   -3.8395    0.0000 C   0  0
    4.2728   -4.2485    0.0000 C   0  0
    4.9852   -3.8324    0.0000 N   0  0
    4.2769   -5.0734    0.0000 O   0  0
    5.7017   -4.2413    0.0000 O   0  0
   -4.2961   -4.2853    0.0000 C   0  0
   -4.2974   -5.1130    0.0000 C   0  0
   -3.5844   -5.5258    0.0000 C   0  0
   -2.8651   -5.1124    0.0000 C   0  0
   -2.8682   -4.2814    0.0000 C   0  0
   -3.5864   -3.8725    0.0000 C   0  0
   -2.1559   -3.8652    0.0000 C   0  0
   -1.4393   -4.2742    0.0000 N   0  0
   -0.7269   -3.8582    0.0000 C   0  0
   -0.0104   -4.2672    0.0000 N   0  0
    0.7020   -3.8512    0.0000 C   0  0
   -2.1599   -3.0404    0.0000 O   0  0
   -0.7311   -3.0332    0.0000 O   0  0
    1.4184   -4.2601    0.0000 C   0  0
    2.1309   -3.8440    0.0000 C   0  0
   -5.0124   -5.5243    0.0000 Br  0  0
 14 15  1  0
 15 16  1  0
  8  9  1  0
 16 17  1  0
  3  5  2  0
 13 18  2  0
  9 10  2  0
 15 19  2  0
  2  3  1  0
 17 20  1  0
 10 11  1  0
 20 21  1  0
 21  1  1  0
  4  6  1  0
 11 12  2  0
 12  7  1  0
  1  2  1  0
 11 13  1  0
  3  4  1  0
 13 14  1  0
  7  8  2  0
  8 22  1  0
M  END

><pIC50 value against TTDS00095>
8.09691001300806

><pIC50 value against TTDR01167>
8.09691001300806

$$$$

  SciTegic10121214052D

 45 46  0  0  1  0            999 V2000
    0.1037    0.3606    0.0000 C   0  0
    0.1161   -0.4643    0.0000 N   0  0
    1.5337    0.3855    0.0000 N   0  0
    0.8249   -1.7036    0.0000 C   0  0
    0.8125    0.7917    0.0000 C   0  0  1  0  0  0
    2.9638   -0.4270    0.0000 N   0  0
    2.2425    0.8083    0.0000 C   0  0
    1.5462   -1.2933    0.0000 N   0  0
    2.9638   -1.2477    0.0000 C   0  0
    0.1161   -1.2933    0.0000 C   0  0  1  0  0  0
    2.9513    0.4062    0.0000 C   0  0  2  0  0  0
    3.6726    0.8290    0.0000 C   0  0
    4.3938    0.4186    0.0000 C   0  0
    2.2425   -1.6539    0.0000 C   0  0  2  0  0  0
   -0.6176    0.7792    0.0000 O   0  0
    5.1026    0.8414    0.0000 C   0  0
    0.8249   -2.5285    0.0000 O   0  0
    2.2301    1.6373    0.0000 O   0  0
    3.6726   -1.6705    0.0000 O   0  0
    4.3938   -0.4021    0.0000 O   0  0
    0.8000    1.6166    0.0000 C   0  0  2  0  0  0
    5.7990   -3.7555    0.0000 O   0  0
   -0.6176   -0.0539    0.0000 C   0  0
    5.8115   -2.9265    0.0000 C   0  0
   -0.6176   -1.7036    0.0000 C   0  0
    2.2301   -2.4788    0.0000 C   0  0
    5.8239    0.4477    0.0000 C   0  0
    5.0902    1.6746    0.0000 C   0  0
    5.3265    0.0497    0.0000 C   0  0
    6.5327   -2.5244    0.0000 C   0  0
    5.1026   -2.5161    0.0000 C   0  0
    0.0788    2.0145    0.0000 C   0  0
    1.5088    2.0352    0.0000 C   0  0
    2.9513   -2.8892    0.0000 C   0  0
   -1.3140   -0.4643    0.0000 C   0  0
    4.3814   -2.9099    0.0000 C   0  0
    3.6726   -2.4912    0.0000 C   0  0
    7.2415   -2.9389    0.0000 C   0  0
   -1.3140   -1.2933    0.0000 C   0  0
    0.0664    2.8435    0.0000 C   0  0
    0.0316    1.3852    0.0000 H   0  0
    0.0374   -2.1518    0.0000 H   0  0
    2.9890    1.2332    0.0000 H   0  0
    2.8123   -2.3547    0.0000 H   0  0
    0.7343    2.4915    0.0000 H   0  0
  2  1  1  0
  3  5  1  0
  4 10  1  0
  5  1  1  0
  6 11  1  0
  7  3  1  0
  8  4  1  0
  9  6  1  0
 10  2  1  0
 11  7  1  0
 11 12  1  6
 13 12  1  0
 14  8  1  0
 15  1  2  0
 16 13  1  0
 17  4  2  0
 18  7  2  0
 19  9  2  0
 20 13  2  0
  5 21  1  6
 22 24  2  0
 23  2  1  0
 24 31  1  0
 10 25  1  1
 14 26  1  6
 16 27  1  0
 16 28  1  0
 29 16  1  0
 30 24  1  0
 31 36  1  0
 32 21  1  0
 21 33  1  6
 34 26  1  0
 35 23  1  0
 36 37  1  0
 37 34  1  0
 38 30  1  0
 39 35  1  0
 40 32  1  0
 25 39  1  0
  9 14  1  0
  5 41  1  1
 10 42  1  6
 11 43  1  1
 14 44  1  1
 21 45  1  1
M  END

><pIC50 value against TTDS00095>
6.35261702988538

><pIC50 value against TTDR01167>
6.35261702988538

$$$$

  CDK    9/16/09,9:47

 24 25  0  0  0  0  0  0  0  0999 V2000
   18.7236  -12.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7224  -12.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4372  -13.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1537  -12.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1508  -12.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4354  -11.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8637  -11.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5797  -12.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8606  -10.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2927  -11.6466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.0087  -12.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7216  -11.6412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.0118  -12.8814    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.4376  -12.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1505  -11.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0076  -13.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2935  -12.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5787  -13.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2941  -12.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8653  -12.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1510  -13.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1499  -14.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8691  -14.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5804  -14.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  2  0  0  0  0 
  8 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.93554201077308

><pIC50 value against TTDR01167>
6.37571790416433

$$$$

  CDK    9/16/09,9:49

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.1772  -14.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645  -14.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502  -14.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499  -13.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645  -13.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546  -14.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549  -13.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795  -13.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955  -14.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767  -14.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535  -14.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542  -13.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757  -13.6351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803  -13.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059  -13.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104  -13.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360  -13.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4405  -13.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1662  -13.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193  -12.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874  -14.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331  -12.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207  -14.0843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319  -13.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572  -13.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218  -12.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714  -14.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888  -14.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579  -14.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846  -13.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  5  1  2  0  0  0  0 
 19 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 22  2  0  0  0  0 
 11  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
  1  6  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  6  7  2  0  0  0  0 
 27 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.2020403562628

><pIC50 value against TTDR01167>
7.5003129173816

$$$$

          11280715092D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    6.7417   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -2.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7417   -0.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4542   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3250   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  5  2  0     0  0
  5  3  1  0     0  0
  6 10  2  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  1  1  0     0  0
 10 14  1  0     0  0
 11 13  2  0     0  0
 12  4  1  0     0  0
 13 12  1  0     0  0
 14 12  2  0     0  0
 15  9  1  0     0  0
 16  7  1  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
  6 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.10347378251045

><pIC50 value against TTDR01167>
6.10347378251045

$$$$

  CDK    9/16/09,10:4

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.5150   -9.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2326  -10.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2385  -11.0003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440   -9.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6616  -10.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3731   -9.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0906  -10.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8021   -9.7367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5197  -10.1441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2264  -10.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9312   -9.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1142  -10.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5271  -11.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8095  -11.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5331  -12.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2505  -12.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2566  -13.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5463  -13.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5519  -14.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2699  -15.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9837  -14.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9746  -13.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4224   -8.9435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7633  -10.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2062   -9.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6154   -8.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3797   -9.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -8.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1759   -8.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318   -9.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172  -10.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395  -10.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2  3  1  6  0  0  0 
 20 21  1  0  0  0  0 
  9 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  1 23  2  0  0  0  0 
  5  6  1  0  0  0  0 
  9 12  2  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  2  0  0  0  0 
 24  1  1  0  0  0  0 
  1  2  1  0  0  0  0 
  3 13  1  0  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 14  2  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 15  1  0  0  0  0 
 29 30  2  0  0  0  0 
  7  8  1  0  0  0  0 
 30 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
 25 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.61978875828839

><pIC50 value against TTDR01167>
6.49485002168009

$$$$

          11280715002D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    2.1042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0167   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5375   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0250   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2500   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333    0.9083    0.0000 Br  0  0  0  0  0  0           0  0  0
    9.9625   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8167   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -1.5250    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  1  1  0     0  0
  6  2  1  0     0  0
  7 18  1  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 11  2  0     0  0
 16 14  1  0     0  0
 17 13  1  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
  4  6  2  0     0  0
 15 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.45593195564972

><pIC50 value against TTDR01167>
8.45593195564972

$$$$

          11280715342D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    0.4167    1.6583    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2667    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083    0.8333    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9792    2.8958    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9792    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0000   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9792    0.8333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7208    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917    2.0708    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7208   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042    1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3 23  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  9  2  0     0  0
  7  1  1  0     0  0
  8 19  1  0     0  0
  9 24  1  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12  2  2  0     0  0
 13 32  2  0     0  0
 14  5  2  0     0  0
 15  3  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 16  1  0     0  0
 19 17  2  0     0  0
 20  5  1  0     0  0
 21 15  1  0     0  0
 22 10  1  0     0  0
 23 11  1  0     0  0
 24 27  2  0     0  0
 25  4  1  0     0  0
 26 25  1  0     0  0
 27 31  1  0     0  0
 28 30  2  0     0  0
 29 20  1  0     0  0
 30 26  1  0     0  0
 31 26  2  0     0  0
 32 21  1  0     0  0
 33 35  2  0     0  0
 34 21  2  0     0  0
 35 34  1  0     0  0
 22  3  1  0     0  0
  8 18  2  0     0  0
 13 33  1  0     0  0
 24 28  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.24414800253336

><pIC50 value against TTDR01167>
6.24414800253336

$$$$

  CDK    9/16/09,9:57

 36 39  0  0  0  0  0  0  0  0999 V2000
   12.1366  -19.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0513  -18.2342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2421  -18.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8304  -18.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3853  -19.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0131  -18.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5258  -18.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7043  -18.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8491  -19.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5612  -19.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2732  -19.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9853  -19.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6973  -19.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4093  -19.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1215  -19.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8335  -19.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8511  -20.2912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1234  -20.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5682  -20.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2833  -20.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5702  -21.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8535  -21.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8535  -22.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5688  -23.1773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2857  -22.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2874  -21.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5677  -24.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6812  -19.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8615  -19.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3712  -19.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504  -19.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2186  -19.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7139  -20.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331  -20.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5506  -19.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2657  -19.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 17  1  6  0  0  0 
 28  6  1  0  0  0  0 
 15 18  2  0  0  0  0 
  4  6  1  0  0  0  0 
 17 19  1  0  0  0  0 
  3  4  2  0  0  0  0 
 19 20  2  0  0  0  0 
  1  9  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 26  1  0  0  0  0 
 22 23  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 
 11 12  1  0  0  0  0 
 24 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 28 29  2  0  0  0  0 
 12 13  1  0  0  0  0 
  6  7  2  0  0  0  0 
 29 30  1  0  0  0  0 
 13 14  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 
 14 15  1  0  0  0  0 
 32 33  1  0  0  0  0 
  7  8  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 29  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 35  1  0  0  0  0 
  8 30  2  0  0  0  0 
 35 36  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.79588001734407

><pIC50 value against TTDR01167>
5.85387196432176

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
    6.6173  -24.7357    0.0000 N   0  0
    6.6218  -23.3905    0.0000 N   0  0
    5.8286  -23.6430    0.0000 C   0  0
    5.8247  -24.4762    0.0000 C   0  0
    7.1071  -24.0625    0.0000 C   0  0
    7.9321  -24.0641    0.0000 C   0  0
    8.3414  -24.7803    0.0000 C   0  0
    9.1656  -24.7823    0.0000 C   0  0
    9.5804  -24.0681    0.0000 C   0  0
    9.1649  -23.3505    0.0000 C   0  0
    8.3420  -23.3520    0.0000 C   0  0
    9.5763  -22.6354    0.0000 C   0  0
   10.4013  -22.6341    0.0000 C   0  0
   10.8127  -21.9190    0.0000 C   0  0
   11.6377  -21.9178    0.0000 N   0  0
   10.3991  -21.2052    0.0000 O   0  0
   12.0513  -22.6316    0.0000 O   0  0
    5.1284  -23.2066    0.0000 C   0  0
    5.1109  -24.8904    0.0000 C   0  0
    7.0070  -25.4627    0.0000 C   0  0
    6.5716  -26.1634    0.0000 C   0  0
    5.1563  -22.3821    0.0000 C   0  0
    5.8849  -21.9991    0.0000 C   0  0
    5.9131  -21.1753    0.0000 C   0  0
    5.2124  -20.7381    0.0000 C   0  0
    4.4819  -21.1306    0.0000 C   0  0
    4.4573  -21.9532    0.0000 C   0  0
    5.7470  -26.1367    0.0000 N   0  0
    5.3624  -25.4093    0.0000 C   0  0
    4.5386  -25.3822    0.0000 C   0  0
    4.1023  -26.0835    0.0000 O   0  0
    4.4958  -26.8135    0.0000 C   0  0
    5.3183  -26.8370    0.0000 C   0  0
 14 16  2  0
  7  8  1  0
 15 17  1  0
  4  1  1  0
  3 18  1  0
  8  9  2  0
  4 19  1  0
  1  5  1  0
  1 20  1  0
  9 10  1  0
 21 20  1  0
  5  2  2  0
 18 22  1  0
 10 11  2  0
 22 23  2  0
 11  6  1  0
 23 24  1  0
 24 25  2  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  2  0
 27 22  1  0
 12 13  2  0
 21 28  1  0
  3  4  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  6  7  2  0
 30 31  1  0
 14 15  1  0
 31 32  1  0
  2  3  1  0
 32 33  1  0
 33 28  1  0
M  END

><pIC50 value against TTDS00095>
7.92081875395237

><pIC50 value against TTDR01167>
7.10237290870956

$$$$

  CDK    9/16/09,10:8

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.8544   -4.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7106   -5.7945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8935   -5.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -5.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1262   -4.5944    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5059   -6.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9443   -7.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5572   -8.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319   -8.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2951   -7.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2834   -4.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9978   -4.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5688   -4.5696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2834   -5.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7123   -4.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4267   -4.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1412   -4.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8557   -4.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6094   -4.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1614   -4.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7489   -3.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9420   -3.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0844   -2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9049   -2.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5994   -2.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2404   -1.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0 
 12 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 13 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
 14  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  2  0  0  0  0 
  3  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 12 13  1  0  0  0  0 
 25 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.5185573714977

><pIC50 value against TTDR01167>
7.16749108729376

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    0.9074   -2.0676    0.0000 N   0  0
    3.7539   -2.0303    0.0000 C   0  0
    4.9100   -2.7015    0.0000 N   0  0
    0.1865   -4.9266    0.0000 C   0  0
    2.3286   -3.6587    0.0000 N   0  0
    1.5953   -1.6450    0.0000 C   0  0
    0.9074   -4.4625    0.0000 N   0  0
   -0.5303   -3.6918    0.0000 N   0  0
    4.0896   -2.7886    0.0000 C   0  0
   -0.5303   -2.0800    0.0000 C   0  0
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    5.0757   -1.8936    0.0000 C   0  0
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   -0.5303   -4.5122    0.0000 C   0  0  2  0  0  0
   -0.5303   -2.8880    0.0000 C   0  0
    3.0330   -1.6325    0.0000 C   0  0
    1.6159   -4.9266    0.0000 C   0  0  2  0  0  0
    0.1865   -5.7470    0.0000 O   0  0
   -1.2637   -1.6823    0.0000 O   0  0
    1.5953   -0.8246    0.0000 O   0  0
    3.0372   -4.9266    0.0000 O   0  0
    5.8837   -5.7470    0.0000 C   0  0
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    5.4611   -3.3231    0.0000 O   0  0
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   -1.2389   -3.2733    0.0000 C   0  0
    6.5798   -6.1530    0.0000 O   0  0
    5.7967   -1.4958    0.0000 C   0  0
    4.3630   -0.6588    0.0000 C   0  0
   -1.2389   -4.9266    0.0000 C   0  0
    1.6077   -5.7470    0.0000 C   0  0
    5.1752   -6.1696    0.0000 C   0  0
   -0.5469   -0.4392    0.0000 C   0  0
    0.8743   -0.4268    0.0000 C   0  0
    5.4486   -4.1435    0.0000 C   0  0
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    4.4625   -5.7470    0.0000 C   0  0
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    3.7539   -6.1696    0.0000 C   0  0
    5.7967   -0.6588    0.0000 C   0  0
    5.0757   -0.2404    0.0000 C   0  0
   -0.5594    0.3936    0.0000 C   0  0
   -1.9598   -4.5122    0.0000 C   0  0
    0.8483   -1.2022    0.0000 H   0  0
    2.3658   -1.2283    0.0000 H   0  0
   -0.5282   -5.3372    0.0000 H   0  0
    2.2997   -5.3881    0.0000 H   0  0
    0.1594   -0.0203    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 34  1  0
 25 24  2  0
 26  3  1  0
 12 27  1  6
 28  8  1  0
 29 24  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 39  1  0
 35 27  1  0
 27 36  1  6
 37 26  1  0
 38 29  1  0
 39 43  1  0
 40 33  1  0
 41 28  1  0
 42 40  1  0
 43 42  1  0
 44 45  2  0
 45 31  1  0
 46 35  1  0
 47 41  1  0
 14  3  1  0
  4  7  1  0
 32 47  1  0
 44 30  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 27 52  1  1
M  END

><pIC50 value against TTDS00095>
8.15490195998574

><pIC50 value against TTDR01167>
8.15490195998574

$$$$

  SciTegic02211115552D

 22 24  0  0  0  0            999 V2000
   13.5986  -21.9375    0.0000 C   0  0
   13.5974  -22.7648    0.0000 C   0  0
   14.3122  -23.1777    0.0000 C   0  0
   14.3104  -21.5247    0.0000 C   0  0
   15.0258  -21.9338    0.0000 C   0  0
   15.0306  -22.7603    0.0000 C   0  0
   15.8181  -23.0111    0.0000 N   0  0
   15.8103  -21.6739    0.0000 C   0  0
   16.2956  -22.3380    0.0000 C   0  0
   17.1114  -22.2490    0.0000 C   0  0
   17.4430  -21.4965    0.0000 C   0  0
   16.9526  -20.8322    0.0000 C   0  0
   16.1385  -20.9246    0.0000 C   0  0
   16.0798  -23.7935    0.0000 C   0  0
   16.8882  -23.9581    0.0000 C   0  0
   17.1498  -24.7405    0.0000 C   0  0
   17.9583  -24.9051    0.0000 C   0  0
   18.2199  -25.6875    0.0000 C   0  0
   19.0283  -25.8522    0.0000 C   0  0
   19.2900  -26.6346    0.0000 N   0  0
   19.5751  -25.2344    0.0000 O   0  0
   18.7432  -27.2524    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
 13  8  1  0
  3  6  2  0
  7 14  1  0
  6  7  1  0
 14 15  1  0
  7  9  1  0
 15 16  1  0
  8  5  1  0
 16 17  1  0
  1  2  2  0
 17 18  1  0
  5  4  2  0
 18 19  1  0
  8  9  2  0
 19 20  1  0
  4  1  1  0
 19 21  2  0
  9 10  1  0
 20 22  1  0
M  END

><pIC50 value against TTDS00095>
5.51229613683627

><pIC50 value against TTDR01167>
7.38721614328026

$$$$

          11280715502D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    1.6955  -21.1334    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9873  -20.7129    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2645  -21.1135    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4182  -20.7327    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6793  -21.9610    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5979  -21.0634    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.6103  -21.8887    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9037  -22.3157    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9181  -23.1370    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6408  -23.5378    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3491  -23.1171    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3329  -22.2896    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3899  -22.3861    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1648  -21.0874    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4419  -20.6897    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4259  -19.8668    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1319  -19.4405    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8556  -19.8432    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8681  -20.6648    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6530  -24.3641    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.3748  -24.7666    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9436  -24.7879    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  7 12  2  0     0  0
  6  7  1  0     0  0
 19  6  1  0     0  0
  5 13  1  0     0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
  3 15  1  0     0  0
 15 16  1  0     0  0
  1  4  2  0     0  0
 16 17  2  0     0  0
  1  5  1  0     0  0
 17 18  1  0     0  0
  7  8  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  8  9  2  0     0  0
 10 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10 11  2  0     0  0
 20 22  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.06550154875643

><pIC50 value against TTDR01167>
5.06550154875643

$$$$

          05080814042D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   10.4206   -0.0527    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1370    0.3606    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1341    1.1912    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4188    1.6003    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7057    0.3602    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7070    1.1891    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9190    1.4464    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4307    0.7765    0.0000 N   0  0  3  0  0  0           0  0  0
    8.9170    0.1053    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6653    2.2315    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6057    0.7777    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1922    0.0639    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8471    1.6064    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5631    1.1966    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2760    1.6117    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9920    1.2019    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2729    2.4367    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7049    1.6171    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3689    0.0642    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9555   -0.6488    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3670   -1.3649    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1962   -1.3634    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6060   -0.6498    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9546   -2.0777    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1285   -2.0762    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7159   -2.7898    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1284   -3.5053    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9577   -3.5028    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3665   -2.7886    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
 15 17  2  0     0  0
  7  8  1  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 12 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  2  0     0  0
  7 10  2  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  8 11  1  0     0  0
  1  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  1  1  0     0  0
 26 27  2  0     0  0
  3 13  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
 21 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.65757731917779

><pIC50 value against TTDR01167>
6.1249387366083

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    0.0374    0.7353    0.0000 N   0  0
    2.8913    0.7560    0.0000 C   0  0
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   -0.6854   -2.1353    0.0000 C   0  0
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    0.7270    1.1424    0.0000 C   0  0
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   -1.4041   -0.8890    0.0000 N   0  0
    3.2278   -0.0042    0.0000 C   0  0
   -1.4083    0.7186    0.0000 C   0  0
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   -0.7062    1.1424    0.0000 C   0  0  2  0  0  0
    1.4456    0.7353    0.0000 C   0  0  2  0  0  0
    4.2165    0.9056    0.0000 C   0  0
    3.5020    1.3086    0.0000 C   0  0
   -1.4041   -1.7323    0.0000 C   0  0  2  0  0  0
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    2.1685    1.1548    0.0000 C   0  0
    0.7477   -2.1353    0.0000 C   0  0  2  0  0  0
   -0.6854   -2.9578    0.0000 O   0  0
   -2.1269    1.1216    0.0000 O   0  0
    0.7270    1.9773    0.0000 O   0  0
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    4.3162   -3.3773    0.0000 C   0  0
    4.3037   -4.1791    0.0000 O   0  0
    4.6028   -0.5234    0.0000 O   0  0
   -0.7062    1.9649    0.0000 C   0  0  2  0  0  0
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   -2.1144   -0.4736    0.0000 C   0  0
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   -0.9658    2.7416    0.0000 H   0  0
  2 18  1  0
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 11  5  1  0
 12  1  1  0
 13  6  1  0
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 15  2  1  0
 16  8  1  0
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 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
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 26  3  1  0
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 29  8  1  0
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 14  3  1  0
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 19 51  1  1
 27 52  1  1
M  END

><pIC50 value against TTDS00095>
6.62893213772826

><pIC50 value against TTDR01167>
6.62893213772826

$$$$

  SciTegic01161211262D

 13 13  0  0  0  0            999 V2000
    4.5145   -2.8583    0.0000 C   0  0
    5.2289   -3.2708    0.0000 C   0  0
    5.2289   -4.0958    0.0000 O   0  0
    5.9434   -2.8583    0.0000 N   0  0
    6.6579   -3.2708    0.0000 O   0  0
    3.8000   -3.2708    0.0000 C   0  0
    3.0855   -2.8583    0.0000 C   0  0
    2.3711   -3.2708    0.0000 C   0  0
    1.6572   -2.8552    0.0000 C   0  0
    0.9432   -3.2670    0.0000 C   0  0
    0.9427   -4.0929    0.0000 C   0  0
    1.6622   -4.5052    0.0000 C   0  0
    2.3733   -4.0910    0.0000 C   0  0
  6  7  1  0
  2  4  1  0
  7  8  1  0
  8  9  2  0
  4  5  1  0
  9 10  1  0
  2  3  2  0
 10 11  2  0
  1  6  1  0
 11 12  1  0
  1  2  1  0
 12 13  2  0
 13  8  1  0
M  END

><pIC50 value against TTDS00095>
6.53017798402184

><pIC50 value against TTDR01167>
6.82390874094432

$$$$

          11280715382D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.3583   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3625    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4000   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4000    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4 10  2  0     0  0
  5  1  2  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  1  1  0     0  0
 12 15  1  0     0  0
 13 19  2  0     0  0
 14  8  2  0     0  0
 15 18  1  0     0  0
 16 11  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 19 14  1  0     0  0
 13  4  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.56863623584101

><pIC50 value against TTDR01167>
8.31875876262441

$$$$

  SciTegic01091216402D

 36 36  0  0  0  0            999 V2000
   -1.4641    0.0309    0.0000 N   0  0
   -1.4641   -0.8106    0.0000 C   0  0
   -0.7445   -1.2291    0.0000 C   0  0  2  0  0  0
   -0.0124   -0.8106    0.0000 N   0  0
    1.4767    0.0017    0.0000 C   0  0  2  0  0  0
    1.4433   -0.8106    0.0000 C   0  0
    0.7154   -1.2291    0.0000 C   0  0
   -0.7431    1.2149    0.0000 C   0  0
   -0.0186    1.6283    0.0000 C   0  0
    0.7128    1.2149    0.0000 N   0  0
   -1.4528    1.6347    0.0000 N   0  0
   -2.1719    1.2235    0.0000 C   0  0
   -2.1805    0.4464    0.0000 C   0  0  1  0  0  0
    1.4265    1.6379    0.0000 C   0  0  2  0  0  0
    2.1496    1.2301    0.0000 C   0  0
    2.1597    0.4463    0.0000 O   0  0
   -0.0205    2.4533    0.0000 O   0  0
   -0.7728    0.4597    0.0000 C   0  0
   -0.0320    0.0967    0.0000 C   0  0
   -2.8832    1.6414    0.0000 O   0  0
   -2.1792   -1.2219    0.0000 O   0  0
   -0.7476   -2.0541    0.0000 C   0  0
   -1.4636   -2.4639    0.0000 C   0  0
   -0.0347   -2.4692    0.0000 C   0  0
    0.7154   -2.0541    0.0000 O   0  0
    2.8593    1.6508    0.0000 O   0  0
    1.4176    2.4629    0.0000 C   0  0
    2.1276    2.8831    0.0000 C   0  0
    0.6988    2.8677    0.0000 C   0  0
   -2.8977    0.0386    0.0000 C   0  0
   -2.9031   -0.7863    0.0000 S   0  0
    2.1874   -0.4081    0.0000 C   0  0
    2.1879   -1.2331    0.0000 C   0  0
    2.9026   -1.6451    0.0000 C   0  0
    2.9031   -2.4701    0.0000 C   0  0
    2.1889   -2.8831    0.0000 S   0  0
  8 18  2  0
  2  3  1  0
 18 19  1  0
  3  4  1  0
 12 20  2  0
  5  6  1  0
  2 21  2  0
  6  7  1  0
  3 22  1  6
  7  4  1  0
 22 23  1  0
  8  9  1  0
 22 24  1  0
  9 10  1  0
  7 25  2  0
 11 12  1  0
 15 26  2  0
  8 11  1  0
 14 27  1  1
  1 13  1  0
 27 28  1  0
 12 13  1  0
 27 29  1  0
 14 15  1  0
 13 30  1  6
 10 14  1  0
 30 31  1  0
  5 16  1  0
  5 32  1  1
 15 16  1  0
 32 33  2  0
 33 34  1  0
  9 17  2  0
 34 35  1  0
  1  2  1  0
 35 36  1  0
M  END

><pIC50 value against TTDS00095>
8.27572413039921

><pIC50 value against TTDR01167>
6.48148606012211

$$$$

          11280715302D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    3.0167   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7375   -1.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8792   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5500   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7458   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2708   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3625   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5333   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1083   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1167   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9083   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 16  1  0     0  0
  8 12  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12 10  2  0     0  0
 13  9  1  0     0  0
 14 15  1  0     0  0
 15 18  1  0     0  0
 16  8  1  0     0  0
 17  7  1  0     0  0
 18 17  1  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
 13  8  2  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.16115090926274

><pIC50 value against TTDR01167>
7.16115090926274

$$$$

  CDK    9/16/09,9:45

 34 36  0  0  0  0  0  0  0  0999 V2000
    8.2551   -1.0671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0482   -0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0741   -0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2977    0.2650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897   -0.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7867    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4972   -0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2128    0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2144    1.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4946    1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7865    1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9300    1.6335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6454    1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3610    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6453    0.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0763    1.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7918    1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5073    1.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2181    1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9336    1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6491    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3644    1.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6492    2.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0800    1.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0690    1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719    1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0432    2.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035    0.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6180    2.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3898    3.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5920    3.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226    3.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9585    4.0072    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  1  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  3  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
  4 25  1  0  0  0  0 
  9 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 28  1  0  0  0  0 
  6  7  2  0  0  0  0 
 27 29  2  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 30 31  2  0  0  0  0 
 13 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  7  8  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 27  1  0  0  0  0 
 14 16  1  0  0  0  0 
 30 34  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.15552282425432

><pIC50 value against TTDR01167>
8.3767507096021

$$$$

          08180812482D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    4.8444   -2.2416    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8432   -3.0690    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5581   -3.4819    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2745   -3.0685    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2716   -2.2380    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5563   -1.8289    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1284   -3.4809    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1278   -4.3059    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4130   -4.7179    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8419   -4.7190    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8413   -5.5440    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5567   -4.3071    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2709   -4.7201    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6989   -4.3048    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9841   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6995   -3.4798    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2699   -4.3037    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5551   -4.7156    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1590   -4.3025    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8738   -4.7145    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5880   -4.3014    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3028   -4.7133    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0169   -4.3003    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3034   -5.5383    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7317   -4.7122    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9846   -1.8228    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7391   -2.1530    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0673   -0.9995    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8736   -0.8248    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2844   -1.5379    0.0000 C   0  0  0  0  0  0           0  0  0
 15 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 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  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 10 12  1  0     0  0
 23 25  1  0     0  0
  6  1  1  0     0  0
  5 26  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 27 30  1  0     0  0
 29 28  1  0     0  0
 28 26  1  0     0  0
  9 14  1  0     0  0
  2  7  1  0     0  0
 29 30  2  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  2  0     0  0
  8  7  1  1     0  0
M  END

><pIC50 value against TTDS00095>
5.58335949266172

><pIC50 value against TTDR01167>
5.34775365899668

$$$$

  CDK    9/16/09,9:47

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0652    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7789   -0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4925    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771    1.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493   -0.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2054    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9214    1.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2023    2.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6343    1.4826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0633    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3534    0.2478    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7793    1.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4922    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 10 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.37468754903833

><pIC50 value against TTDR01167>
6.95860731484177

$$$$

          11280715252D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -0.2583   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0083   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4667   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6292   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1667   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -0.5250    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  8  1  0     0  0
  7  3  1  0     0  0
  8 12  2  0     0  0
  9  4  2  0     0  0
 10 11  1  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13 12  1  0     0  0
 14 18  1  0     0  0
 15  4  1  0     0  0
 16  6  2  0     0  0
 17 10  2  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
 23 16  1  0     0  0
 24 17  1  0     0  0
  5  7  2  0     0  0
 10  6  1  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.2839966563652

><pIC50 value against TTDR01167>
6.2839966563652

$$$$

  CDK    9/16/09,9:47

 20 20  0  0  0  0  0  0  0  0999 V2000
    8.2486  -26.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2474  -27.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9622  -28.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787  -27.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6758  -26.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9604  -26.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3887  -26.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1047  -26.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3856  -25.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8177  -26.5591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5337  -26.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2466  -26.5537    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368  -27.7939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9626  -26.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6755  -26.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5326  -28.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8185  -27.8095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1037  -28.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895  -27.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030  -29.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.14752000636314

><pIC50 value against TTDR01167>
6.46092390120722

$$$$

  CDK    9/16/09,10:5

 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.8181  -10.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193  -10.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044  -11.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120  -10.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091  -10.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062   -9.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -9.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381  -10.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -9.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670  -10.0439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -8.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799   -9.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341  -11.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347  -12.1226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495  -12.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636  -12.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784  -12.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938  -12.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1002  -12.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1075  -13.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900  -13.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6787  -13.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235  -13.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5386  -13.3522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8265  -14.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5416  -12.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  9 11  2  0  0  0  0 
 20 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 10 12  1  0  0  0  0 
 23 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 24 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.73992861201492

><pIC50 value against TTDR01167>
7.0268721464003

$$$$

          11280715302D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    5.4542   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -1.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1750   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8583    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10 11  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13  7  1  0     0  0
 14 17  1  0     0  0
 15  2  1  0     0  0
 16 15  1  0     0  0
 17 16  1  0     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
 12 10  2  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.35654732351381

><pIC50 value against TTDR01167>
7.35654732351381

$$$$

  SciTegic10121214052D

 50 53  0  0  1  0            999 V2000
    1.8767    0.0582    0.0000 N   0  0
    4.7353    0.0749    0.0000 C   0  0
    5.8963   -0.5909    0.0000 N   0  0
    1.1527   -2.8129    0.0000 C   0  0
    3.3081   -1.5522    0.0000 N   0  0
    2.5841    0.4619    0.0000 C   0  0
    1.8767   -2.3469    0.0000 N   0  0
    0.4494   -1.5728    0.0000 N   0  0
    5.0724   -0.6783    0.0000 C   0  0
    0.4287    0.0457    0.0000 C   0  0
    3.3081   -2.4135    0.0000 C   0  0
    1.1402    0.4619    0.0000 C   0  0  2  0  0  0
    3.2873    0.0582    0.0000 C   0  0  2  0  0  0
    6.0669    0.2330    0.0000 C   0  0
    5.3596    0.6324    0.0000 C   0  0
    0.4494   -2.4135    0.0000 C   0  0  2  0  0  0
    0.4287   -0.7657    0.0000 C   0  0
    4.0113    0.4827    0.0000 C   0  0
    2.6007   -2.8129    0.0000 C   0  0  2  0  0  0
    1.1527   -3.6368    0.0000 O   0  0
   -0.2954    0.4452    0.0000 O   0  0
    2.5633    1.3066    0.0000 O   0  0
    4.0321   -2.8129    0.0000 O   0  0
    6.4539   -1.2026    0.0000 O   0  0
    6.1668   -4.8685    0.0000 O   0  0
    1.1402    1.2858    0.0000 C   0  0  2  0  0  0
    6.1668   -4.0613    0.0000 C   0  0
   -0.2705   -1.1527    0.0000 C   0  0
    6.7909    0.6324    0.0000 C   0  0
    5.3596    1.4564    0.0000 C   0  0
   -0.2705   -2.8129    0.0000 C   0  0
    2.5841   -3.6368    0.0000 C   0  0
    5.4594   -3.6368    0.0000 C   0  0
    0.4162    1.6935    0.0000 C   0  0
    6.8700   -3.6576    0.0000 C   0  0
    1.8475    1.7060    0.0000 C   0  0
    6.4539   -2.0390    0.0000 C   0  0
    3.3081   -4.0613    0.0000 C   0  0
    4.7353   -4.0613    0.0000 C   0  0
   -0.9820   -1.5728    0.0000 C   0  0
    4.0321   -3.6368    0.0000 C   0  0
    6.7909    1.4731    0.0000 C   0  0
    6.0669    1.8808    0.0000 C   0  0
    0.4162    2.5175    0.0000 C   0  0
   -0.9820   -2.4135    0.0000 C   0  0
    1.8224    0.9258    0.0000 H   0  0
    3.3414    0.8814    0.0000 H   0  0
    0.4453   -3.2385    0.0000 H   0  0
    3.2795   -3.2819    0.0000 H   0  0
    1.1306    2.1107    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24  3  1  0
 25 27  2  0
 12 26  1  6
 27 33  1  0
 28  8  1  0
 29 14  2  0
 30 15  2  0
 16 31  1  1
 19 32  1  6
 33 39  1  0
 34 26  1  0
 35 27  1  0
 26 36  1  6
 37 24  1  0
 38 32  1  0
 39 41  1  0
 40 28  1  0
 41 38  1  0
 42 43  2  0
 43 30  1  0
 44 34  1  0
 45 40  1  0
 14  3  1  0
  4  7  1  0
 31 45  1  0
 42 29  1  0
 12 46  1  1
 13 47  1  1
 16 48  1  6
 19 49  1  1
 26 50  1  1
M  END

><pIC50 value against TTDS00095>
8.69897000433602

><pIC50 value against TTDR01167>
8.69897000433602

$$$$

  CDK    9/16/09,9:44

 21 22  0  0  0  0  0  0  0  0999 V2000
   15.1017   -7.7273    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9267   -7.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1816   -6.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5142   -6.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8468   -6.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4136   -8.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0781   -9.1504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0595   -6.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4463   -7.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8868   -5.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6672   -5.0828    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6882   -5.6872    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0864   -6.0831    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5630   -9.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2274  -10.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2577   -9.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4076  -10.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0720  -11.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5571  -12.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815  -11.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7133  -11.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0 
 10 11  1  0  0  0  0 
  1  2  1  0  0  0  0 
 10 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 14  1  0  0  0  0 
  2  6  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2  3  2  0  0  0  0 
  7 16  1  0  0  0  0 
  3  4  1  0  0  0  0 
 15 17  2  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  5  8  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  1  0  0  0  0 
  8 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 15  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.50863830616573

><pIC50 value against TTDR01167>
6.30980391997149

$$$$

  SciTegic02021212262D

 25 26  0  0  0  0            999 V2000
    2.9440    1.6883    0.0000 C   0  0
    2.2295    1.2758    0.0000 C   0  0
    1.5150    1.6883    0.0000 C   0  0
    2.9440    2.5133    0.0000 O   0  0
    3.6585    1.2758    0.0000 N   0  0
    4.3729    1.6883    0.0000 O   0  0
   -1.8979    0.8633    0.0000 C   0  0
   -1.4130    1.5308    0.0000 N   0  0
   -0.6284    1.2758    0.0000 C   0  0
   -0.6284    0.4508    0.0000 C   0  0
   -1.4130    0.1959    0.0000 N   0  0
    0.0861    1.6883    0.0000 C   0  0
    0.8006    1.2758    0.0000 C   0  0
    0.8006    0.4508    0.0000 C   0  0
    0.0861    0.0383    0.0000 C   0  0
   -1.6679   -0.5887    0.0000 C   0  0
   -2.4749   -0.7603    0.0000 C   0  0
   -2.7298   -1.5449    0.0000 N   0  0
   -3.5368   -1.7164    0.0000 C   0  0
   -3.7503   -2.5133    0.0000 C   0  0
   -4.1202   -1.1331    0.0000 C   0  0
   -2.7229    0.8633    0.0000 C   0  0
   -3.1354    1.5778    0.0000 C   0  0
   -3.9604    1.5778    0.0000 C   0  0
   -4.3729    2.2923    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 12  2  0
 16 17  1  0
 19 20  1  0
 19 21  1  0
 18 19  1  0
 17 18  1  0
 11 16  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7 22  1  0
  3 13  1  0
M  END

><pIC50 value against TTDS00095>
7.58502665202918

><pIC50 value against TTDR01167>
6.64781748188864

$$$$

  SciTegic01161211242D

 41 43  0  0  0  0            999 V2000
   -3.5958   -7.2917    0.0000 N   0  0
   -2.8814   -6.8792    0.0000 C   0  0  2  0  0  0
   -2.1669   -7.2917    0.0000 C   0  0
   -2.8814   -6.0542    0.0000 C   0  0
   -2.1669   -8.1167    0.0000 O   0  0
   -1.4524   -6.8792    0.0000 N   0  0
   -0.7379   -7.2917    0.0000 C   0  0  1  0  0  0
   -0.0235   -6.8792    0.0000 C   0  0
   -0.7379   -8.1167    0.0000 C   0  0
   -1.4524   -8.5292    0.0000 N   0  0
   -0.0235   -8.5292    0.0000 O   0  0
    0.6910   -7.2917    0.0000 C   0  0
    1.4055   -6.8792    0.0000 C   0  0
    2.1199   -7.2917    0.0000 C   0  0
    2.8344   -6.8792    0.0000 C   0  0
    3.5489   -7.2917    0.0000 C   0  0
    3.5489   -8.1167    0.0000 O   0  0
   -1.4524   -9.3542    0.0000 C   0  0  2  0  0  0
   -2.1669   -9.7667    0.0000 C   0  0
   -0.7379   -9.7667    0.0000 C   0  0
   -0.7379  -10.5917    0.0000 C   0  0
   -0.3193  -11.8625    0.0000 N   0  0
   -0.0645  -11.0779    0.0000 C   0  0
   -1.1444  -11.8625    0.0000 C   0  0
   -1.3961  -11.0774    0.0000 C   0  0
   -2.2003  -10.9042    0.0000 C   0  0
   -2.7535  -11.5151    0.0000 C   0  0
   -2.4970  -12.3020    0.0000 C   0  0
   -1.6935  -12.4715    0.0000 C   0  0
   -2.8814   -9.3542    0.0000 N   0  0
   -2.1669  -10.5917    0.0000 O   0  0
   -3.5958   -9.7667    0.0000 C   0  0  1  0  0  0
   -3.5958  -10.5917    0.0000 C   0  0
   -4.3103  -11.0042    0.0000 C   0  0
   -4.3103  -11.8292    0.0000 C   0  0
   -5.0248  -10.5917    0.0000 C   0  0
   -4.3103   -9.3542    0.0000 C   0  0
   -4.3103   -8.5292    0.0000 C   0  0
   -4.9655   -8.1656    0.0000 O   0  0
    4.2633   -6.8792    0.0000 N   0  0
    4.9778   -7.2917    0.0000 O   0  0
 20 21  1  0
 21 25  1  0
  9 11  2  0
  3  6  1  0
 24 22  1  0
 22 23  1  0
 23 21  2  0
  8 12  1  0
  1  2  1  0
 24 25  2  0
 12 13  1  0
 25 26  1  0
  6  7  1  0
 26 27  2  0
 13 14  1  0
 27 28  1  0
  2  4  1  1
 28 29  2  0
 29 24  1  0
 14 15  1  0
 19 30  1  0
  7  8  1  1
 19 31  2  0
 15 16  1  0
 30 32  1  0
 32 33  1  1
 16 17  2  0
 33 34  1  0
  7  9  1  0
 34 35  1  0
 10 18  1  0
 34 36  1  0
  3  5  2  0
 32 37  1  0
 18 19  1  0
 37 38  1  0
 38  1  1  0
  9 10  1  0
 38 39  2  0
 18 20  1  1
 16 40  1  0
  2  3  1  0
 40 41  1  0
M  END

><pIC50 value against TTDS00095>
8.69897000433602

><pIC50 value against TTDR01167>
7.50863830616573

$$$$

          01230816042D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
   -4.1995    0.7156    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7929   -0.0050    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9674   -0.0121    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5476    0.7006    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9593    1.4219    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7834    1.4255    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7227    0.6950    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2460    0.0222    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4596    0.2718    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4540    1.0968    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2368    1.3571    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2168    1.5771    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0035    1.2779    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7533    1.6221    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9807    0.4533    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3962    1.2825    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0970    1.7179    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8244    1.3288    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5252    1.7642    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2526    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9534    1.8104    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6808    1.4213    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9267    2.6350    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3816    1.8567    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2169   -0.7139    0.0000 N   0  3  0  0  0  0           0  0  0
   -3.8110   -1.4321    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0419   -0.7063    0.0000 O   0  5  0  0  0  0           0  0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  4  7  1  0     0  0
 13 15  2  0     0  0
 10 11  2  0     0  0
 14 16  1  0     0  0
  3  4  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
  7  8  2  0     0  0
 21 22  1  0     0  0
  9 10  1  0     0  0
 21 23  2  0     0  0
 11  7  1  0     0  0
 22 24  1  0     0  0
  5  6  2  0     0  0
 10 12  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 25 27  1  0     0  0
  2 25  1  0     0  0
M  CHG  2  25   1  27  -1
M  END

><pIC50 value against TTDS00095>
8.07058107428571

><pIC50 value against TTDR01167>
8.43179827593301

$$$$

          11280715302D 1   1.00000     0.00000     0

 27 29  0     1  0            999 V2000
   -3.9958   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6000   -3.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8708   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1833   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    0.8833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9583   -1.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7542   -0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9000   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -1.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9000   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5333   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2458   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0125   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0750   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4542   -2.0000    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  7  1  0     0  0
  6  4  2  0     0  0
  7  8  2  0     0  0
  8 13  1  0     0  0
  9  1  1  0     0  0
 10  5  2  0     0  0
 11 16  1  0     0  0
 12  5  1  0     0  0
 13 17  1  0     0  0
 14 11  1  0     0  0
 15 14  1  0     0  0
 16  9  1  0     0  0
 17 21  2  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 15  2  0     0  0
 21 15  1  0     0  0
 22 25  1  0     0  0
 23  4  1  0     0  0
 24  6  1  0     0  0
 16 25  1  6     0  0
 26 23  2  0     0  0
 27 26  1  0     0  0
  6  2  1  0     0  0
 24 27  2  0     0  0
 13 18  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.56863623584101

><pIC50 value against TTDR01167>
7.56863623584101

$$$$

          11280715002D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    1.8750    1.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1250    1.5208    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5750    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    2.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3042    2.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042    1.1833    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0167    1.1833    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7375    1.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9542    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.5167    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  1  0     0  0
  7 16  1  0     0  0
  8  6  2  0     0  0
  9  7  2  0     0  0
 10  6  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15  5  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 21  1  0     0  0
 19 17  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
 22 14  2  0     0  0
 23 15  2  0     0  0
  5  3  2  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.13548891894161

><pIC50 value against TTDR01167>
6.13548891894161

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -5.1708   -2.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5625   -1.3792    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.4333   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3708   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7458   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167    0.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2625    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9833   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7000   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1708   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.8333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1708    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8208   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5792   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6417   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.0250   -1.3250    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  5  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 11  1  0     0  0
  9  6  2  0     0  0
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 11 16  1  0     0  0
 12  2  1  0     0  0
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 26 22  2  0     0  0
  2  4  1  0     0  0
 21 25  2  0     0  0
 17 11  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.42021640338319

><pIC50 value against TTDR01167>
7.42021640338319

$$$$

  SciTegic01161211223D

 24 25  0  0  0  0            999 V2000
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 10 11  1  0
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 21 23  2  0
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M  END

><pIC50 value against TTDS00095>
6.57675412606319

><pIC50 value against TTDR01167>
6.57675412606319

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDS00095>
8.20065945054642

><pIC50 value against TTDR01167>
7

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
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M  END

><pIC50 value against TTDS00095>
7.07058107428571

><pIC50 value against TTDR01167>
7.07058107428571

$$$$

          11280715252D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    9.5542   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
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M  END

><pIC50 value against TTDS00095>
5.74472749489669

><pIC50 value against TTDR01167>
5.74472749489669

$$$$

  CDK    9/16/09,9:56

 63 66  0  0  0  0  0  0  0  0999 V2000
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 34 35  1  0  0  0  0 
  7  8  1  0  0  0  0 
 35 36  1  6  0  0  0 
 12 18  1  1  0  0  0 
 34 37  1  1  0  0  0 
  8  9  1  0  0  0  0 
 32 38  1  1  0  0  0 
 13 19  1  1  0  0  0 
 37 39  1  0  0  0  0 
  9 10  1  0  0  0  0 
 37 40  1  0  0  0  0 
  5 20  1  1  0  0  0 
 39 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
  5 21  1  0  0  0  0 
 42 43  1  0  0  0  0 
  1  2  1  0  0  0  0 
 43 44  2  0  0  0  0 
  6 22  1  6  0  0  0 
 44 45  1  0  0  0  0 
  4  6  1  0  0  0  0 
 45 46  2  0  0  0  0 
 46 41  1  0  0  0  0 
 22 23  1  0  0  0  0 
 30 47  1  6  0  0  0 
 48 49  2  0  0  0  0 
 13  5  1  0  0  0  0 
  1 24  2  0  0  0  0 
  2 58  1  1  0  0  0 
 10 11  1  0  0  0  0 
  3 25  1  6  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  2  0  0  0  0 
 52 48  1  0  0  0  0 
 44 48  1  0  0  0  0 
 12 13  1  0  0  0  0 
 50 53  1  0  0  0  0 
  7 26  1  6  0  0  0 
 53 54  1  0  0  0  0 
  5  6  1  0  0  0  0 
 54 55  1  0  0  0  0 
  8 27  1  6  0  0  0 
 55 56  1  0  0  0  0 
 12 14  1  0  0  0  0 
 56 57  1  0  0  0  0 
  9 28  1  1  0  0  0 
  2  3  1  0  0  0  0 
 57 59  1  0  0  0  0 
  9 29  1  0  0  0  0 
 59 60  1  0  0  0  0 
 14 15  1  0  0  0  0 
 60 61  1  0  0  0  0 
 27 30  1  0  0  0  0 
 60 62  2  0  0  0  0 
 30 31  1  0  0  0  0 
 61 63  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.97469413473523

><pIC50 value against TTDR01167>
6.9303319030884

$$$$

          11280714502D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    4.9000   -3.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -4.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7917   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -3.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4875   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4625   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -2.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6292   -1.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -0.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7500   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -3.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7917   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0375   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -4.9042    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  9  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  7  1  0     0  0
  9 16  1  0     0  0
 10  4  2  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13 14  1  0     0  0
 14 11  2  0     0  0
 15 18  1  0     0  0
 16 19  1  0     0  0
 17  3  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
 20 17  1  0     0  0
 21 12  1  0     0  0
 22  8  1  0     0  0
 23 13  1  0     0  0
 24 22  2  0     0  0
 25 23  2  0     0  0
  8 13  2  0     0  0
 15  9  1  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.95860731484178

><pIC50 value against TTDR01167>
5.95860731484178

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    1.8985   -0.7769    0.0000 N   0  0
    4.7524   -0.7395    0.0000 C   0  0
    5.9114   -1.4124    0.0000 N   0  0
    1.1757   -3.6432    0.0000 C   0  0
    3.3275   -2.3721    0.0000 N   0  0
    2.6088   -0.3531    0.0000 C   0  0
    1.8985   -3.1697    0.0000 N   0  0
    0.4736   -2.4053    0.0000 N   0  0
    5.0889   -1.4997    0.0000 C   0  0
    0.4528   -0.7893    0.0000 C   0  0
    3.3275   -3.2402    0.0000 C   0  0
    1.1632   -0.3739    0.0000 C   0  0  2  0  0  0
    3.3067   -0.7602    0.0000 C   0  0  2  0  0  0
    6.0817   -0.6107    0.0000 C   0  0
    5.3755   -0.1994    0.0000 C   0  0
    0.4736   -3.2278    0.0000 C   0  0  2  0  0  0
    0.4528   -1.5994    0.0000 C   0  0
    4.0296   -0.3407    0.0000 C   0  0
    2.6213   -3.6432    0.0000 C   0  0  2  0  0  0
    1.1757   -4.4658    0.0000 O   0  0
   -0.2617   -0.3863    0.0000 O   0  0
    2.5922    0.4694    0.0000 O   0  0
    4.0503   -3.6432    0.0000 O   0  0
    6.4680   -2.0356    0.0000 O   0  0
    1.1632    0.4569    0.0000 C   0  0  2  0  0  0
   -0.2451   -1.9857    0.0000 C   0  0
    6.1814   -5.6746    0.0000 N   0  0
    6.8045   -0.1994    0.0000 C   0  0
    5.3755    0.6314    0.0000 C   0  0
   -0.2451   -3.6432    0.0000 C   0  0
    2.6088   -4.4658    0.0000 C   0  0
    6.1814   -4.8853    0.0000 C   0  0
    0.4404    0.8557    0.0000 C   0  0
    1.8694    0.8724    0.0000 C   0  0
    6.4680   -2.8581    0.0000 C   0  0
    6.9042   -4.4658    0.0000 C   0  0
    5.4752   -4.4658    0.0000 C   0  0
    3.3275   -4.8853    0.0000 C   0  0
   -0.9554   -2.4053    0.0000 C   0  0
    4.7524   -4.8853    0.0000 C   0  0
    4.0503   -4.4658    0.0000 C   0  0
    6.8045    0.6314    0.0000 C   0  0
    6.0817    1.0551    0.0000 C   0  0
    0.4404    1.6907    0.0000 C   0  0
   -0.9554   -3.2278    0.0000 C   0  0
    7.5938   -4.8646    0.0000 C   0  0
    1.8454    0.0901    0.0000 H   0  0
    3.3658    0.0627    0.0000 H   0  0
    0.4694   -4.0528    0.0000 H   0  0
    3.3038   -4.1067    0.0000 H   0  0
    1.1518    1.2818    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24  3  1  0
 12 25  1  6
 26  8  1  0
 27 32  1  0
 28 14  2  0
 29 15  2  0
 16 30  1  1
 19 31  1  6
 32 37  1  0
 33 25  1  0
 25 34  1  6
 35 24  1  0
 36 32  1  0
 37 40  1  0
 38 31  1  0
 39 26  1  0
 40 41  1  0
 41 38  1  0
 42 43  2  0
 43 29  1  0
 44 33  1  0
 45 39  1  0
 46 36  1  0
 14  3  1  0
  4  7  1  0
 30 45  1  0
 42 28  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 25 51  1  1
M  END

><pIC50 value against TTDS00095>
6.84163750790475

><pIC50 value against TTDR01167>
6.84163750790475

$$$$

          11280715202D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
   -2.8000    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083    1.9208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5125    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    0.6833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167    1.1125    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.5125   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458   -0.1542    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  9  1  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9 10  1  0     0  0
 10 13  1  0     0  0
 11  8  1  0     0  0
 12 11  1  0     0  0
 13 12  1  0     0  0
 14  6  2  0     0  0
 15  7  1  0     0  0
 16 15  2  0     0  0
 14 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.44369749923271

><pIC50 value against TTDR01167>
6.44369749923271

$$$$

  CDK    9/16/09,10:4

 41 44  0  0  0  0  0  0  0  0999 V2000
   11.2025  -18.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9130  -18.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6305  -18.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9070  -17.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6366  -19.6084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3421  -18.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0595  -18.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7711  -18.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4885  -18.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2001  -18.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9176  -18.7522    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6242  -19.1644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3291  -18.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5121  -19.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5212  -18.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5012  -17.5005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7482  -18.6028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9250  -20.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9310  -20.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2076  -19.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6486  -21.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6545  -22.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9442  -22.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9499  -23.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6679  -23.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3818  -23.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3725  -22.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2440  -17.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7106  -17.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4216  -17.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9906  -17.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665  -17.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7726  -18.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086  -18.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312  -18.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4309  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9664  -15.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6892  -15.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767  -14.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3421  -15.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6222  -16.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  2  0  0  0  0 
  2  3  1  0  0  0  0 
 19 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  3  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
 11 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 11 14  2  0  0  0  0 
  2  4  2  0  0  0  0 
 28 29  2  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 30 31  2  0  0  0  0 
  7  8  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 16 29  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
 28 30  1  0  0  0  0 
 17 15  2  0  0  0  0 
  8  9  1  0  0  0  0 
 36 37  2  0  0  0  0 
  5 18  1  0  0  0  0 
 37 38  1  0  0  0  0 
  3  5  1  6  0  0  0 
 38 39  2  0  0  0  0 
 18 19  1  0  0  0  0 
 39 40  1  0  0  0  0 
  9 10  1  0  0  0  0 
 40 41  2  0  0  0  0 
 41 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.07058107428571

><pIC50 value against TTDR01167>
6.34678748622466

$$$$

          11280715142D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    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  4  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 18  1  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14  1  1  0     0  0
 15 12  1  0     0  0
 16  4  1  0     0  0
 17  6  1  0     0  0
 18 22  1  0     0  0
 19  8  2  0     0  0
 20 12  2  0     0  0
 21 14  1  0     0  0
 22 24  1  0     0  0
 23 16  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
 26 19  1  0     0  0
 27 26  2  0     0  0
  6  5  1  0     0  0
 17 25  2  0     0  0
 20 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.39794000867204

><pIC50 value against TTDR01167>
5

$$$$

          11280715302D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -3.1125   -2.1292    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3833   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6958   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3208   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0208   -3.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8167    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8208   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5333   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250    1.9958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417    0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9208   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6667   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5333   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5958   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9708   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  8  6  1  0     0  0
  9 10  2  0     0  0
 10 15  1  0     0  0
 11  8  1  0     0  0
 12  8  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15 19  2  0     0  0
 16 27  1  0     0  0
 17  3  1  0     0  0
 18 26  1  0     0  0
 19 23  1  0     0  0
 20 22  2  0     0  0
 21 14  1  0     0  0
 22 18  1  0     0  0
 23 18  2  0     0  0
 24  4  1  0     0  0
 25  5  1  0     0  0
 26 16  1  0     0  0
 27 17  1  0     0  0
 28 29  1  0     0  0
 29 24  2  0     0  0
  3  5  1  0     0  0
 11 12  1  0     0  0
 25 28  2  0     0  0
 20 15  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.07572071393812

><pIC50 value against TTDR01167>
7.07572071393812

$$$$

  SciTegic01161211252D

 26 28  0  0  0  0            999 V2000
   -6.0940   -3.0998    0.0000 C   0  0
   -6.0928   -3.9271    0.0000 C   0  0
   -5.3750   -4.3399    0.0000 C   0  0
   -5.3768   -2.6870    0.0000 C   0  0
   -3.8702   -2.8375    0.0000 N   0  0
   -4.6614   -3.0961    0.0000 C   0  0
   -4.6588   -3.9293    0.0000 C   0  0
   -3.8644   -4.1825    0.0000 N   0  0
   -3.3798   -3.5057    0.0000 C   0  0
   -2.5548   -3.5010    0.0000 C   0  0
   -2.1401   -4.2139    0.0000 C   0  0
   -1.3159   -4.2096    0.0000 C   0  0
   -0.9066   -3.4923    0.0000 C   0  0
   -1.3276   -2.7779    0.0000 C   0  0
   -2.1505   -2.7857    0.0000 C   0  0
   -0.9217   -2.0597    0.0000 C   0  0
   -0.0968   -2.0522    0.0000 C   0  0
    0.3091   -1.3339    0.0000 C   0  0
    1.1339   -1.3263    0.0000 N   0  0
   -0.1100   -0.6234    0.0000 O   0  0
    1.5530   -2.0370    0.0000 O   0  0
   -3.4653   -4.9046    0.0000 C   0  0
   -3.8912   -5.6112    0.0000 C   0  0
   -3.4921   -6.3332    0.0000 N   0  0
   -3.9179   -7.0398    0.0000 C   0  0
   -2.6673   -6.3487    0.0000 C   0  0
  2  3  1  0
 12 13  2  0
  3  7  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  6  4  2  0
 14 16  1  0
  5  6  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  2  0
 18 20  2  0
  4  1  1  0
 19 21  1  0
  9 10  1  0
  8 22  1  0
  6  7  1  0
 22 23  1  0
 10 11  2  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 24 26  1  0
M  END

><pIC50 value against TTDS00095>
7.20065945054642

><pIC50 value against TTDR01167>
7.10237290870956

$$$$

  CDK    9/16/09,9:57

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0528   -7.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805   -8.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -8.8567    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -8.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977   -7.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -8.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -9.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102   -8.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208   -7.9125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267   -9.0454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931   -7.6215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000   -8.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113   -8.3737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064   -9.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -8.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402   -8.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0337   -7.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392   -7.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623   -7.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -8.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571   -8.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633   -8.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1665   -9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577   -9.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543   -9.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -9.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
  6  7  2  0  0  0  0 
 13 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
  3  4  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 21  1  0  0  0  0 
 20 16  1  0  0  0  0 
  4  5  2  0  0  0  0 
  8 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
  8 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 23 24  2  0  0  0  0 
  2 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 20  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.08092190762393

><pIC50 value against TTDR01167>
6.44369749923271

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    1.6066   -0.5397    0.0000 N   0  0
    4.4587   -0.5148    0.0000 C   0  0
    5.6169   -1.1873    0.0000 N   0  0
    0.8967   -3.4042    0.0000 C   0  0
    3.0430   -2.1463    0.0000 N   0  0
    2.3041   -0.1287    0.0000 C   0  0
    1.6066   -2.9310    0.0000 N   0  0
    0.1744   -2.1671    0.0000 N   0  0
    4.7949   -1.2745    0.0000 C   0  0
    0.1619   -0.5604    0.0000 C   0  0
    3.0430   -3.0015    0.0000 C   0  0
    0.8760   -0.1370    0.0000 C   0  0  2  0  0  0
    3.0264   -0.5355    0.0000 C   0  0  2  0  0  0
    5.7830   -0.3736    0.0000 C   0  0
    5.0731    0.0332    0.0000 C   0  0
    0.1744   -3.0015    0.0000 C   0  0  2  0  0  0
    0.1744   -1.3617    0.0000 C   0  0
    3.7363   -0.1163    0.0000 C   0  0
    2.3207   -3.4042    0.0000 C   0  0  2  0  0  0
    0.8843   -4.2262    0.0000 O   0  0
   -0.5563   -0.1495    0.0000 O   0  0
    5.8660   -4.6247    0.0000 C   0  0
    5.1727   -4.2262    0.0000 C   0  0
    2.2958    0.7057    0.0000 O   0  0
    3.7529   -3.4042    0.0000 O   0  0
    5.1727   -3.4249    0.0000 O   0  0
    5.8577   -5.4343    0.0000 O   0  0
    6.1691   -1.7976    0.0000 O   0  0
    0.8635    0.6933    0.0000 C   0  0  2  0  0  0
   -0.5438   -1.7478    0.0000 C   0  0
    6.5053    0.0332    0.0000 C   0  0
    5.0731    0.8676    0.0000 C   0  0
   -0.5438   -3.3918    0.0000 C   0  0
    2.3207   -4.2262    0.0000 C   0  0
    6.5676   -4.2262    0.0000 C   0  0
    4.4587   -4.6455    0.0000 C   0  0
    0.1412    1.0918    0.0000 C   0  0
    1.5859    1.1084    0.0000 C   0  0
    6.1649   -2.6320    0.0000 C   0  0
    3.0306   -4.6455    0.0000 C   0  0
    3.7488   -4.2262    0.0000 C   0  0
   -1.2537   -2.1671    0.0000 C   0  0
    7.2651   -4.6247    0.0000 C   0  0
    5.7830    1.2786    0.0000 C   0  0
    6.5053    0.8676    0.0000 C   0  0
    0.1412    1.9138    0.0000 C   0  0
   -1.2537   -3.0015    0.0000 C   0  0
    1.5520    0.3359    0.0000 H   0  0
    3.0758    0.2880    0.0000 H   0  0
    0.1699   -3.8265    0.0000 H   0  0
    3.0096   -3.8581    0.0000 H   0  0
    0.8563    1.5183    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22 23  1  0
 23 36  1  0
 24  6  2  0
 25 11  2  0
 26 23  2  0
 27 22  2  0
 28  3  1  0
 12 29  1  6
 30  8  1  0
 31 14  2  0
 32 15  2  0
 16 33  1  1
 19 34  1  6
 35 22  1  0
 36 41  1  0
 37 29  1  0
 29 38  1  6
 39 28  1  0
 40 34  1  0
 41 40  1  0
 42 30  1  0
 43 35  1  0
 44 32  1  0
 45 44  2  0
 46 37  1  0
 47 42  1  0
 14  3  1  0
  4  7  1  0
 33 47  1  0
 45 31  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 29 52  1  1
M  END

><pIC50 value against TTDS00095>
7.74472749489669

><pIC50 value against TTDR01167>
7.74472749489669

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    1.4997    0.6065    0.0000 N   0  0
    4.3536    0.6314    0.0000 C   0  0
    5.5126   -0.0416    0.0000 N   0  0
    0.7769   -2.2599    0.0000 C   0  0
    2.9204   -1.0012    0.0000 N   0  0
    2.1976    1.0177    0.0000 C   0  0
    1.4997   -1.7946    0.0000 N   0  0
    0.0665   -1.0219    0.0000 N   0  0
    4.6901   -0.1288    0.0000 C   0  0
    0.0540    0.5857    0.0000 C   0  0
    2.9204   -1.8569    0.0000 C   0  0
    0.7602    1.0095    0.0000 C   0  0  2  0  0  0
    2.9079    0.6107    0.0000 C   0  0  2  0  0  0
    5.6746    0.7727    0.0000 C   0  0
    4.9643    1.1797    0.0000 C   0  0
    0.0665   -1.8569    0.0000 C   0  0  2  0  0  0
    0.0540   -0.2160    0.0000 C   0  0
    3.6308    1.0302    0.0000 C   0  0
    2.2100   -2.2599    0.0000 C   0  0  2  0  0  0
    0.7769   -3.0824    0.0000 O   0  0
   -0.6688    0.9928    0.0000 O   0  0
    6.4598   -3.0824    0.0000 C   0  0
    2.1851    1.8527    0.0000 O   0  0
    3.6432   -2.2599    0.0000 O   0  0
    6.4598   -2.2806    0.0000 O   0  0
    6.0610   -0.6522    0.0000 O   0  0
    0.7602    1.8320    0.0000 C   0  0  2  0  0  0
   -0.6480   -0.6024    0.0000 C   0  0
    7.1577   -3.4895    0.0000 O   0  0
    6.3974    1.1797    0.0000 C   0  0
    4.9643    2.0023    0.0000 C   0  0
   -0.6480   -2.2599    0.0000 C   0  0
    2.2059   -3.0824    0.0000 C   0  0
    5.7619   -3.4895    0.0000 C   0  0
    0.0374    2.2308    0.0000 C   0  0
    1.4623    2.2515    0.0000 C   0  0
    6.0610   -1.4872    0.0000 C   0  0
    5.0640   -3.0824    0.0000 C   0  0
    2.9204   -3.5061    0.0000 C   0  0
   -1.3584   -1.0219    0.0000 C   0  0
    3.6432   -3.0824    0.0000 C   0  0
    4.3536   -3.5061    0.0000 C   0  0
    6.3974    2.0147    0.0000 C   0  0
    5.6746    2.4260    0.0000 C   0  0
    0.0291    3.0616    0.0000 C   0  0
   -1.3584   -1.8569    0.0000 C   0  0
    1.4433    1.4721    0.0000 H   0  0
    2.9645    1.4338    0.0000 H   0  0
    0.0655   -2.6819    0.0000 H   0  0
    2.8969   -2.7169    0.0000 H   0  0
    0.7460    2.6569    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22 34  1  0
 23  6  2  0
 24 11  2  0
 25 22  2  0
 26  3  1  0
 12 27  1  6
 28  8  1  0
 29 22  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 38  1  0
 35 27  1  0
 27 36  1  6
 37 26  1  0
 38 42  1  0
 39 33  1  0
 40 28  1  0
 41 39  1  0
 42 41  1  0
 43 44  2  0
 44 31  1  0
 45 35  1  0
 46 40  1  0
 14  3  1  0
  4  7  1  0
 32 46  1  0
 43 30  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 27 51  1  1
M  END

><pIC50 value against TTDS00095>
6.07160414774329

><pIC50 value against TTDR01167>
6.07160414774329

$$$$

  CDK    9/16/09,9:47

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.7489  -27.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618  -27.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778  -27.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587  -26.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907  -27.3107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067  -27.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196  -27.3053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098  -28.5455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0357  -27.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0388  -28.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961  -27.4021    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463  -28.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616  -28.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678  -28.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708  -27.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849  -28.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998  -27.6056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841  -28.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138  -28.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287  -27.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263  -26.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404  -26.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5554  -26.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519  -27.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373  -28.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625  -26.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602  -25.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
 14  1  2  0  0  0  0 
  2  4  2  0  0  0  0 
 12 15  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  9  1  0  0  0  0 
 16 18  2  0  0  0  0 
  3  5  1  0  0  0  0 
 17 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1 11  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.05207638016827

><pIC50 value against TTDR01167>
6.75696195131371

$$$$

          11280715032D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    3.9625   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -2.6125    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6875   -2.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0917   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.3125    0.0000 O   0  5  0  0  0  0           0  0  0
    1.3417   -3.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9125   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -0.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -1.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9917   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  4  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9 18  2  0     0  0
 10  8  2  0     0  0
 11 10  1  0     0  0
 12  2  1  0     0  0
 13  2  2  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16 11  2  0     0  0
 17 19  2  0     0  0
 18 20  1  0     0  0
 19 14  1  0     0  0
 20 14  2  0     0  0
 21 11  1  0     0  0
 22  3  1  0     0  0
 23 21  1  0     0  0
  3  5  1  0     0  0
  9 17  1  0     0  0
M  CHG  2   2   1  12  -1
M  END

><pIC50 value against TTDS00095>
5.4089353929735

><pIC50 value against TTDR01167>
5.4089353929735

$$$$

  SciTegic01161211262D

109112  0  0  0  0            999 V2000
   -4.0875   -2.4250    0.0000 C   0  0
   -3.3750   -2.0125    0.0000 N   0  0
   -2.6625   -2.4208    0.0000 C   0  0
   -1.9500   -2.0083    0.0000 C   0  0
   -1.2375   -2.4167    0.0000 N   0  0
   -0.5250   -2.0042    0.0000 C   0  0
    0.1875   -2.4125    0.0000 C   0  0  1  0  0  0
    0.9000   -2.0000    0.0000 N   0  0
    1.6125   -2.4083    0.0000 C   0  0
    2.3250   -1.9958    0.0000 C   0  0  1  0  0  0
    3.0375   -2.4042    0.0000 N   0  0
    3.7500   -1.9917    0.0000 C   0  0
    4.4625   -2.4000    0.0000 C   0  0  1  0  0  0
    5.1750   -1.9875    0.0000 N   0  0
    5.8875   -2.3958    0.0000 C   0  0
    6.6000   -1.9833    0.0000 C   0  0  1  0  0  0
    7.3125   -2.3917    0.0000 N   0  0
    8.0250   -1.9792    0.0000 C   0  0
    8.7375   -2.3875    0.0000 C   0  0  1  0  0  0
    9.4500   -1.9750    0.0000 C   0  0
   10.1625   -2.3833    0.0000 C   0  0
   10.8750   -1.9708    0.0000 C   0  0  1  0  0  0
   -4.8025   -2.0134    0.0000 C   0  0
   -4.8035   -1.1884    0.0000 O   0  0
   -5.5164   -2.4267    0.0000 N   0  0
   -2.6607   -3.2458    0.0000 O   0  0
   -0.5268   -1.1792    0.0000 O   0  0
    0.1893   -3.2375    0.0000 C   0  0
   -0.5243   -3.6516    0.0000 C   0  0
    0.9047   -3.6484    0.0000 C   0  0
    1.6143   -3.2333    0.0000 O   0  0
    2.3232   -1.1708    0.0000 C   0  0
    3.0368   -0.7568    0.0000 C   0  0
    3.0349    0.0682    0.0000 C   0  0
    3.7485    0.4823    0.0000 C   0  0
    3.7467    1.3073    0.0000 N   0  0
    3.7482   -1.1667    0.0000 O   0  0
    4.4643   -3.2250    0.0000 C   0  0
    3.7507   -3.6391    0.0000 C   0  0
    3.7526   -4.4641    0.0000 C   0  0
    3.0390   -4.8781    0.0000 N   0  0
    3.0408   -5.7031    0.0000 C   0  0
    2.3272   -6.1172    0.0000 N   0  0
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    7.3099    0.0807    0.0000 C   0  0
    8.0235    0.4948    0.0000 C   0  0
    8.0217    1.3198    0.0000 N   0  0
    8.0232   -1.1542    0.0000 O   0  0
    8.7393   -3.2125    0.0000 C   0  0
    8.0257   -3.6266    0.0000 C   0  0
    8.0276   -4.4516    0.0000 C   0  0
    7.3140   -4.8656    0.0000 C   0  0
    7.3158   -5.6906    0.0000 N   0  0
   10.1643   -3.2083    0.0000 O   0  0
   11.5900   -2.3825    0.0000 N   0  0
   10.8740   -1.1458    0.0000 C   0  0
   11.5880   -0.7325    0.0000 C   0  0
   11.5870    0.0925    0.0000 C   0  0
   12.3010    0.5059    0.0000 C   0  0
   12.3000    1.3309    0.0000 N   0  0
   12.3039   -1.9691    0.0000 C   0  0
   13.0192   -2.3803    0.0000 C   0  0  2  0  0  0
   12.3030   -1.1441    0.0000 O   0  0
   13.2705   -3.1634    0.0000 C   0  0
   14.0955   -3.1682    0.0000 C   0  0
   14.3550   -2.3850    0.0000 C   0  0
   13.6903   -1.8964    0.0000 N   0  0
   13.6941   -1.0714    0.0000 C   0  0
   14.4104   -0.6622    0.0000 C   0  0
   12.9815   -0.6556    0.0000 O   0  0
   14.4142    0.1628    0.0000 N   0  0
   15.1306    0.5720    0.0000 C   0  0
   15.1344    1.3970    0.0000 O   0  0
   15.8432    0.1563    0.0000 C   0  0
   16.5595    0.5655    0.0000 N   0  0
   17.2721    0.1497    0.0000 C   0  0
   17.9885    0.5589    0.0000 C   0  0
   17.2683   -0.6753    0.0000 O   0  0
   18.7010    0.1431    0.0000 C   0  0
   19.4174    0.5523    0.0000 C   0  0
   20.1301    0.1367    0.0000 C   0  0
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   21.2076   -0.6511    0.0000 N   0  0
   21.4658    0.1326    0.0000 N   0  0
   20.8002    0.6201    0.0000 C   0  0
   22.1835    0.5401    0.0000 C   0  0
   22.8909    0.1194    0.0000 C   0  0
   23.6081    0.5256    0.0000 C   0  0
   23.6151    1.3515    0.0000 C   0  0
   22.8988    1.7695    0.0000 C   0  0
   22.1845    1.3609    0.0000 C   0  0
   24.3300    1.7637    0.0000 C   0  0
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   25.6653    1.7859    0.0000 N   0  0
   25.3972    2.5656    0.0000 N   0  0
   24.5724    2.5522    0.0000 N   0  0
   26.4903    1.7818    0.0000 C   0  0
   26.9063    2.4942    0.0000 C   0  0
   27.7313    2.4902    0.0000 C   0  0
   28.1473    3.2026    0.0000 C   0  0
   28.9723    3.1986    0.0000 C   0  0
   29.3883    3.9110    0.0000 C   0  0
   28.9793    4.6308    0.0000 O   0  0
   30.2133    3.9069    0.0000 N   0  0
   30.6223    3.1904    0.0000 O   0  0
   12.4292   -2.9625    0.0000 H   0  0
 54 55  1  0
  7 28  1  1
 55 56  1  0
  3  4  1  0
 21 57  2  0
 28 29  1  0
 22 58  1  0
 14 15  1  0
 22 59  1  6
 28 30  1  0
 59 60  1  0
  7  8  1  0
 60 61  1  0
  9 31  2  0
 61 62  1  0
 15 16  1  0
 62 63  1  0
 10 32  1  6
 58 64  1  0
 64 65  1  0
 32 33  1  0
 64 66  2  0
 65 67  1  0
 16 17  1  0
 33 34  1  0
  8  9  1  0
 34 35  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 65  1  0
 17 18  1  0
 70 71  1  0
 35 36  1  0
 71 72  1  0
  4  5  1  0
 71 73  2  0
 12 37  2  0
 72 74  1  0
 18 19  1  0
 74 75  1  0
 13 38  1  1
 75 76  2  0
  9 10  1  0
 75 77  1  0
 38 39  1  0
 77 78  1  0
 19 20  1  0
 78 79  1  0
 39 40  1  0
 79 80  1  0
  2  3  1  0
 79 81  2  0
 40 41  1  0
 80 82  1  0
 20 21  1  0
 82 83  1  0
 41 42  1  0
 83 84  1  0
 84 85  1  0
 10 11  1  0
 42 43  2  0
 21 22  1  0
 42 44  1  0
 85 86  2  0
 86 87  1  0
 87 88  1  0
 88 84  2  0
  5  6  1  0
 87 89  1  0
 15 45  2  0
 89 90  2  0
  1 23  1  0
 90 91  1  0
 16 46  1  6
 91 92  2  0
 11 12  1  0
 92 93  1  0
 46 47  1  0
 93 94  2  0
 94 89  1  0
 95 96  2  0
 23 24  2  0
 47 48  1  0
  1  2  1  0
 48 49  1  0
 23 25  1  0
 96 97  1  0
 97 98  1  0
 98 99  2  0
 99 95  1  0
 92 95  1  0
 49 50  1  0
 97100  1  0
 12 13  1  0
100101  1  0
 18 51  2  0
101102  1  0
  3 26  2  0
102103  1  0
 19 52  1  1
103104  1  0
  6  7  1  0
104105  1  0
 52 53  1  0
105106  2  0
  6 27  2  0
105107  1  0
 53 54  1  0
107108  1  0
 13 14  1  0
 65109  1  6
M  END

><pIC50 value against TTDS00095>
7.44369749923271

><pIC50 value against TTDR01167>
6.24033215531037

$$$$

  SciTegic04151115542D

 33 35  0  0  0  0            999 V2000
    7.7694  -12.0625    0.0000 C   0  0
    7.7682  -12.8898    0.0000 C   0  0
    8.4831  -13.3027    0.0000 C   0  0
    9.1995  -12.8894    0.0000 C   0  0
    9.1966  -12.0588    0.0000 C   0  0
    8.4813  -11.6497    0.0000 C   0  0
    7.0548  -11.6501    0.0000 O   0  0
    7.0546  -10.8251    0.0000 C   0  0
    9.9096  -11.6436    0.0000 C   0  0
   10.6256  -12.0534    0.0000 C   0  0
   10.6287  -12.8784    0.0000 C   0  0
   11.3447  -13.2882    0.0000 O   0  0
    8.4829  -14.1277    0.0000 C   0  0
    9.1972  -14.5404    0.0000 O   0  0
    9.1970  -15.3654    0.0000 C   0  0
    8.4820  -15.7734    0.0000 C   0  0
    8.4815  -16.5976    0.0000 C   0  0
    9.1964  -17.0111    0.0000 C   0  0
    9.9133  -16.5943    0.0000 C   0  0
    9.9104  -15.7715    0.0000 C   0  0
   10.6228  -15.3555    0.0000 N   0  0
   10.6188  -14.5305    0.0000 C   0  0
   11.3313  -14.1146    0.0000 C   0  0
    9.9024  -14.1215    0.0000 O   0  0
   12.0434  -14.5311    0.0000 C   0  0
   12.7602  -14.1227    0.0000 C   0  0
   13.4723  -14.5393    0.0000 C   0  0
   14.1891  -14.1309    0.0000 C   0  0
   14.9012  -14.5474    0.0000 C   0  0
   15.6181  -14.1390    0.0000 C   0  0
   16.3302  -14.5555    0.0000 N   0  0
   15.6228  -13.3140    0.0000 O   0  0
   17.0470  -14.1471    0.0000 O   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  5  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 23 25  1  0
 12 23  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
  3 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  2  0
  3  4  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00095>
6.6903698325741

><pIC50 value against TTDR01167>
8.07365755337434

$$$$

  CDK    9/16/09,9:55

 23 25  0  0  0  0  0  0  0  0999 V2000
   20.7611   -8.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5443   -8.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2345   -9.4332    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.8777   -8.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5850   -8.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8246   -9.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1133   -8.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8183  -10.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3952   -8.5558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5288   -8.2584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7014   -9.6863    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.5876   -9.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6781  -10.1462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4801  -10.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8903   -9.6069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3418   -8.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8155  -11.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3266  -11.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6613  -12.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4828  -12.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9683  -11.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6309  -11.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1757  -13.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  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 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  7 11  1  0  0  0  0 
 19 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.18442225167573

><pIC50 value against TTDR01167>
6.16749108729376

$$$$

          11280715002D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.7500    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -0.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7500    1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9667    1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0375   -0.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6792   -0.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3917    0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2500   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1750   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  8  1  0     0  0
 10 14  1  0     0  0
 11  4  2  0     0  0
 12  3  2  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15 13  1  0     0  0
 16 17  1  0     0  0
 17 15  1  0     0  0
 18 19  2  0     0  0
 19 12  1  0     0  0
 18 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.77469071827414

><pIC50 value against TTDR01167>
5.77469071827414

$$$$

  CDK    9/16/09,10:8

 26 28  0  0  0  0  0  0  0  0999 V2000
   -5.2603  -26.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2616  -27.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486  -27.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506  -25.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325  -26.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314  -27.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155  -27.5541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001  -27.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051  -26.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217  -25.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762  -26.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618  -25.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907  -25.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762  -27.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526  -26.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672  -25.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817  -26.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961  -25.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498  -26.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019  -25.6133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893  -24.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825  -25.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248  -24.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453  -24.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398  -23.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808  -23.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 11 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 12 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 13  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 18  2  0  0  0  0 
 21 23  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 24 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.48412615628832

><pIC50 value against TTDR01167>
7.29242982390206

$$$$

          11280715462D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    2.0042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5750    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0042   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750    1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -2.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1500   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6 11  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 15  2  0     0  0
 12 14  1  0     0  0
  4 13  1  1     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16  8  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 22  2  0     0  0
  6 12  2  0     0  0
 23 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.79588001734407

><pIC50 value against TTDR01167>
7.79588001734407

$$$$

          11280715212D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    9.2667    1.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4417    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4750   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0292    1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0917    1.0500    0.0000 F   0  0  0  0  0  0           0  0  0
    9.2667    1.8750    0.0000 F   0  0  0  0  0  0           0  0  0
    9.2667    0.2250    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0542   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 18  1  0     0  0
  4  3  1  0     0  0
  5  3  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10 12  1  0     0  0
 11  4  1  0     0  0
 12 17  2  0     0  0
 13 10  1  0     0  0
 14 11  1  0     0  0
 15 11  2  0     0  0
 16 14  2  0     0  0
 17 15  1  0     0  0
 18 22  1  0     0  0
 19  2  1  0     0  0
 20 13  1  0     0  0
 21 13  2  0     0  0
 22 25  1  0     0  0
 23 19  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 21  1  0     0  0
 27 20  2  0     0  0
 28 26  2  0     0  0
 12 16  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.52287874528034

><pIC50 value against TTDR01167>
6.52287874528034

$$$$

  SciTegic01161211212D

 31 33  0  0  0  0            999 V2000
   14.1569  -23.2291    0.0000 C   0  0
   14.1557  -24.0565    0.0000 C   0  0
   14.8706  -24.4694    0.0000 C   0  0
   15.5870  -24.0560    0.0000 C   0  0
   15.5841  -23.2255    0.0000 C   0  0
   14.8688  -22.8164    0.0000 C   0  0
   16.3021  -24.4674    0.0000 N   0  0
   17.0159  -24.0538    0.0000 C   0  0
   17.7311  -24.4652    0.0000 C   0  0
   17.0146  -23.2288    0.0000 O   0  0
   18.4417  -24.0500    0.0000 C   0  0
   19.1542  -24.4583    0.0000 C   0  0
   19.8667  -24.0458    0.0000 C   0  0
   20.5792  -24.4542    0.0000 C   0  0
   21.2923  -24.0394    0.0000 C   0  0
   22.0081  -24.4496    0.0000 C   0  0
   22.7213  -24.0348    0.0000 N   0  0
   22.0107  -25.2746    0.0000 O   0  0
   23.4370  -24.4450    0.0000 O   0  0
   13.4409  -24.4684    0.0000 C   0  0
   12.6635  -24.1903    0.0000 N   0  0
   12.1578  -24.8421    0.0000 N   0  0
   12.6216  -25.5245    0.0000 N   0  0
   13.4137  -25.2943    0.0000 C   0  0
   12.2042  -26.2333    0.0000 C   0  0
   11.3806  -26.2235    0.0000 C   0  0
   10.9633  -26.9315    0.0000 C   0  0
   11.3685  -27.6483    0.0000 C   0  0
   12.1953  -27.6528    0.0000 C   0  0
   12.6089  -26.9442    0.0000 C   0  0
   10.9508  -28.3598    0.0000 N   0  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 16 18  2  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  2 20  1  0
 20 21  1  0
  8 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 30 25  1  0
 14 15  1  0
 28 31  1  0
M  END

><pIC50 value against TTDS00095>
8.99567862621736

><pIC50 value against TTDR01167>
8.59859945921846

$$$$

  SciTegic01161211262D

 31 33  0  0  0  0            999 V2000
   11.9194   -1.2875    0.0000 C   0  0
   11.9182   -2.1148    0.0000 C   0  0
   12.6331   -2.5277    0.0000 C   0  0
   13.3495   -2.1144    0.0000 C   0  0
   13.3466   -1.2838    0.0000 C   0  0
   12.6313   -0.8747    0.0000 C   0  0
   14.0646   -2.5257    0.0000 N   0  0
   14.7784   -2.1121    0.0000 C   0  0
   15.4936   -2.5235    0.0000 C   0  0
   14.7771   -1.2871    0.0000 O   0  0
   16.2042   -2.1083    0.0000 C   0  0
   16.9167   -2.5167    0.0000 C   0  0
   17.6292   -2.1042    0.0000 C   0  0
   18.3417   -2.5125    0.0000 C   0  0
   19.0548   -2.0977    0.0000 C   0  0
   19.7706   -2.5079    0.0000 C   0  0
   20.4838   -2.0932    0.0000 N   0  0
   19.7732   -3.3329    0.0000 O   0  0
   21.1995   -2.5034    0.0000 O   0  0
   11.2034   -2.5268    0.0000 C   0  0
   10.4260   -2.2486    0.0000 N   0  0
    9.9203   -2.9004    0.0000 N   0  0
   10.3841   -3.5829    0.0000 N   0  0
   11.1762   -3.3526    0.0000 C   0  0
    9.9667   -4.2917    0.0000 C   0  0
    9.1431   -4.2818    0.0000 C   0  0
    8.7258   -4.9898    0.0000 C   0  0
    9.1310   -5.7067    0.0000 C   0  0
    9.9578   -5.7111    0.0000 C   0  0
   10.3714   -5.0025    0.0000 C   0  0
    8.7133   -6.4181    0.0000 F   0  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 16 18  2  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  2 20  1  0
 20 21  1  0
  8 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 30 25  1  0
 14 15  1  0
 28 31  1  0
M  END

><pIC50 value against TTDS00095>
7.49620931694282

><pIC50 value against TTDR01167>
8.07572071393812

$$$$

          11280715202D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0375    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    1.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1500    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.5833   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4000   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  4  2  0     0  0
  8  4  1  0     0  0
  9 13  1  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14 17  1  0     0  0
 15 12  1  0     0  0
 16 15  1  0     0  0
 17 16  1  0     0  0
 18 10  2  0     0  0
 19 11  2  0     0  0
  6  5  2  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.10237290870956

><pIC50 value against TTDR01167>
7.10237290870956

$$$$

          11280714582D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    2.8500   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -3.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9167   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3167   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5917   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2708   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.0042    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  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  6  1  0     0  0
 11 18  2  0     0  0
 12 11  1  0     0  0
 13  6  2  0     0  0
 14  9  2  0     0  0
 15 10  1  0     0  0
 16 10  2  0     0  0
 17 15  2  0     0  0
 18 16  1  0     0  0
 19  9  1  0     0  0
 20  2  1  0     0  0
 21 19  1  0     0  0
 22 12  1  0     0  0
 23 12  1  0     0  0
  2  4  1  0     0  0
 11 17  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.61978875828839

><pIC50 value against TTDR01167>
5.61978875828839

$$$$

          11280715002D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -1.5750    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -0.3042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8625    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625    2.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542    2.2583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1500    1.0208    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667    1.0208    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2792    1.4333    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0583    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7958    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8625    0.1208    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  1  1  0     0  0
  6  3  2  0     0  0
  7 14  1  0     0  0
  8  5  2  0     0  0
  9  7  2  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  3  1  0     0  0
 14 17  1  0     0  0
 15  6  1  0     0  0
 16 10  1  0     0  0
 17 20  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 13  2  0     0  0
 22 21  1  0     0  0
  4  6  1  0     0  0
 15 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.42596873227228

><pIC50 value against TTDR01167>
7.42596873227228

$$$$

          11280715302D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -3.6208   -2.7167    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.2375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9583   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9583   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7833   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -1.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0375   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -1.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5667   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2458   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6708   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2583   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9208   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1000   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6708   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9583   -0.9250    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  2  0     0  0
  5  3  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 12  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  1  1  0     0  0
 12 17  1  0     0  0
 13 25  1  0     0  0
 14 26  1  0     0  0
 15  3  1  0     0  0
 16  2  1  0     0  0
 17 23  2  0     0  0
 18 22  1  0     0  0
 19  4  1  0     0  0
 20  5  1  0     0  0
 21 10  1  0     0  0
 22 14  2  0     0  0
 23 14  1  0     0  0
 24 11  1  0     0  0
 25 24  1  0     0  0
 26 13  1  0     0  0
 27 28  1  0     0  0
 28 15  2  0     0  0
 29 30  1  0     0  0
 30 16  2  0     0  0
  4  5  1  0     0  0
 20 27  2  0     0  0
 29 19  2  0     0  0
 18 12  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.10237290870956

><pIC50 value against TTDR01167>
7.10237290870956

$$$$

          11280715302D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -0.8000   -2.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0083   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375    1.5833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2125   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542    0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2750   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6583   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -0.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7125    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4333    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4333    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1458    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1583    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 14  1  0     0  0
  9  2  1  0     0  0
 10  6  2  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13 16  1  0     0  0
 14 20  2  0     0  0
 15 13  1  0     0  0
 16 11  2  0     0  0
 17 15  1  0     0  0
 18 28  1  0     0  0
 19 27  1  0     0  0
 20 24  1  0     0  0
 21 23  2  0     0  0
 22 12  1  0     0  0
 23 19  1  0     0  0
 24 19  2  0     0  0
 25 17  1  0     0  0
 26  4  1  0     0  0
 27 18  1  0     0  0
 28 26  1  0     0  0
 29 25  2  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
 32 30  2  0     0  0
 33 32  1  0     0  0
  4  2  1  0     0  0
  9 13  2  0     0  0
 21 14  1  0     0  0
 31 33  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.52287874528034

><pIC50 value against TTDR01167>
7.52287874528034

$$$$

          11280715492D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    2.9012  -19.3847    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1855  -18.9717    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4692  -19.3877    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7553  -18.9729    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0389  -19.3844    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6744  -18.9718    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6084  -18.9733    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8987  -20.2110    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3861  -19.3833    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.3847  -20.2118    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708  -20.6220    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6716  -21.4466    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3879  -21.8626    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0989  -21.4496    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0964  -20.6234    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1866  -20.6240    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3864  -22.6875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0977  -23.0986    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.6791  -23.8181    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5127  -22.3777    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8188  -23.5129    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5274  -23.1012    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2434  -23.5148    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2421  -24.3387    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5281  -24.7520    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8149  -24.3405    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9598  -24.7594    0.0000 Cl  0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 10 15  2  0     0  0
  9 10  1  0     0  0
  6  9  1  0     0  0
  8 16  1  0     0  0
  1  2  1  0     0  0
 13 17  1  0     0  0
  2  3  1  0     0  0
 17 18  1  0     0  0
  3  4  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 18 20  2  0     0  0
  5  6  1  0     0  0
 18 21  1  0     0  0
  1  7  2  0     0  0
 21 22  2  0     0  0
  1  8  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
 12 13  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 13 14  2  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.0268721464003

><pIC50 value against TTDR01167>
5.0268721464003

$$$$

          11280715212D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    7.5917    2.3208    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8000    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -2.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4792   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -1.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167    2.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8375   -5.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3875    3.1208    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8042    1.5208    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3917    2.5333    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6292   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -7.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 16  1  0     0  0
  4  3  1  0     0  0
  5  6  2  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  3  2  0     0  0
  9  2  2  0     0  0
 10  7  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  1  1  0     0  0
 14 10  1  0     0  0
 15 18  2  0     0  0
 16 22  1  0     0  0
 17  2  1  0     0  0
 18  6  1  0     0  0
 19 15  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 25  1  0     0  0
 23 17  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 21  2  0     0  0
 27 20  1  0     0  0
 28 26  1  0     0  0
  7 19  2  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.49485002168009

><pIC50 value against TTDR01167>
5.49485002168009

$$$$

  CDK    9/16/09,9:47

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.4404  -12.7268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7164  -12.3324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0491  -13.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8311  -12.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6959  -11.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026  -11.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3825  -10.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9747  -11.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512  -10.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523   -9.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4546   -9.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6312   -9.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202   -9.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1550  -13.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1538  -13.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8686  -14.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5851  -13.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5822  -13.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8668  -12.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2951  -12.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0111  -13.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2920  -11.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7240  -12.7149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4401  -13.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1530  -12.7095    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432  -13.9497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8690  -13.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8721  -13.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
  7 10  2  0  0  0  0 
 14 15  2  0  0  0  0 
  1  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  9  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  8  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
 18 20  1  0  0  0  0 
  2  5  1  0  0  0  0 
 20 21  1  0  0  0  0 
  1  3  2  0  0  0  0 
 20 22  2  0  0  0  0 
  5  6  2  0  0  0  0 
 21 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 11  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
 12 13  1  0  0  0  0 
 25 27  1  0  0  0  0 
 13  9  1  0  0  0  0 
 27 28  1  0  0  0  0 
 14  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.30016227413275

><pIC50 value against TTDR01167>
6.36552272983927

$$$$

  CDK    9/16/09,9:47

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.1809   -7.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1797   -8.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8945   -9.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6108   -8.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6079   -7.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8927   -7.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3208   -7.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0367   -7.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3176   -6.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7495   -7.3832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4654   -7.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1782   -7.3778    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4685   -8.6178    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8941   -7.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6071   -7.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4664   -7.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7521   -7.8076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325   -8.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1619   -8.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443   -7.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3199   -7.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009   -8.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -9.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121   -9.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282   -9.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  2  0  0  0  0 
  8 10  1  0  0  0  0 
 18 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.80966830182971

><pIC50 value against TTDR01167>
6.98296666070122

$$$$

  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
   14.3108  -18.4496    0.0000 C   0  0
   13.9124  -19.1689    0.0000 C   0  0
   14.3414  -19.8727    0.0000 C   0  0
   15.1671  -19.8532    0.0000 C   0  0
   15.5619  -19.1239    0.0000 C   0  0
   15.1306  -18.4231    0.0000 C   0  0
   15.5976  -20.5569    0.0000 Cl  0  0
   13.8805  -17.7457    0.0000 N   0  0
   11.6569  -16.6625    0.0000 C   0  0
   11.6557  -17.4898    0.0000 C   0  0
   12.3706  -17.9027    0.0000 C   0  0
   12.3688  -16.2497    0.0000 C   0  0
   13.8755  -16.4002    0.0000 N   0  0
   13.0841  -16.6588    0.0000 C   0  0
   13.0867  -17.4920    0.0000 C   0  0
   14.3659  -17.0684    0.0000 C   0  0
   15.1909  -17.0637    0.0000 C   0  0
   15.6056  -17.7767    0.0000 C   0  0
   16.4298  -17.7724    0.0000 C   0  0
   16.8391  -17.0550    0.0000 C   0  0
   16.4181  -16.3406    0.0000 C   0  0
   15.5953  -16.3484    0.0000 C   0  0
   16.8240  -15.6223    0.0000 C   0  0
   17.6490  -15.6148    0.0000 C   0  0
   18.0549  -14.8965    0.0000 C   0  0
   18.8799  -14.8889    0.0000 N   0  0
   17.6358  -14.1859    0.0000 O   0  0
   19.2989  -15.5996    0.0000 O   0  0
  1  2  2  0
  4  7  1  0
  3  4  2  0
 13 14  1  0
 15  8  1  0
  8 16  1  0
 16 13  2  0
  1  8  1  0
 16 17  1  0
 17 18  2  0
  4  5  1  0
 18 19  1  0
  9 10  2  0
 19 20  2  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
 22 17  1  0
 11 15  2  0
 21 23  1  0
  5  6  2  0
 23 24  2  0
 14 12  2  0
 24 25  1  0
 12  9  1  0
 25 26  1  0
 14 15  1  0
 25 27  2  0
  6  1  1  0
 26 28  1  0
M  END

><pIC50 value against TTDS00095>
7.30102999566398

><pIC50 value against TTDR01167>
7

$$$$

  SciTegic01161211242D

 30 32  0  0  0  0            999 V2000
   -2.1264   -2.4416    0.0000 C   0  0
   -2.1276   -3.2690    0.0000 C   0  0
   -1.4128   -3.6819    0.0000 C   0  0
   -0.6963   -3.2685    0.0000 C   0  0
   -0.6992   -2.4380    0.0000 C   0  0
   -1.4146   -2.0289    0.0000 C   0  0
    0.0188   -3.6799    0.0000 N   0  0
    0.7326   -3.2663    0.0000 C   0  0
    1.4477   -3.6777    0.0000 C   0  0
    0.7313   -2.4413    0.0000 O   0  0
    2.1583   -3.2625    0.0000 C   0  0
    2.8708   -3.6708    0.0000 C   0  0
    3.5833   -3.2583    0.0000 C   0  0
    4.2958   -3.6667    0.0000 C   0  0
    5.0090   -3.2519    0.0000 C   0  0
    5.7248   -3.6621    0.0000 C   0  0
    6.4379   -3.2473    0.0000 N   0  0
    5.7274   -4.4871    0.0000 O   0  0
    7.1537   -3.6575    0.0000 O   0  0
   -2.8424   -3.6809    0.0000 C   0  0
   -3.6198   -3.4028    0.0000 N   0  0
   -4.1255   -4.0546    0.0000 N   0  0
   -3.6618   -4.7370    0.0000 N   0  0
   -2.8696   -4.5068    0.0000 C   0  0
   -4.0792   -5.4458    0.0000 C   0  0
   -4.9028   -5.4360    0.0000 C   0  0
   -5.3201   -6.1440    0.0000 C   0  0
   -4.9149   -6.8608    0.0000 C   0  0
   -4.0880   -6.8653    0.0000 C   0  0
   -3.6745   -6.1567    0.0000 C   0  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 16 18  2  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  2 20  1  0
 20 21  1  0
  8 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 30 25  1  0
M  END

><pIC50 value against TTDS00095>
7.74472749489669

><pIC50 value against TTDR01167>
8.01772876696043

$$$$

          11280715422D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
   -0.6083    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4583   -1.1375    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6083    1.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667    1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3208   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    0.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542    0.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0917    0.5250    0.0000 S   0  0  0  0  0  0           0  0  0
    4.3792    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1708   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4583   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4 10  2  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10  9  1  0     0  0
 11  8  2  0     0  0
 12  1  1  0     0  0
 13 18  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16 17  1  0     0  0
 17 12  1  0     0  0
 18 16  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
  4 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.27901425584626

><pIC50 value against TTDR01167>
6.66554624884907

$$$$

  SciTegic01161211233D

 31 33  0  0  0  0            999 V2000
   12.5539  -18.5402    0.0000 C   0  0
   13.2703  -18.1269    0.0000 C   0  0
   13.2675  -17.2963    0.0000 C   0  0
   12.5521  -16.8872    0.0000 C   0  0
   11.8391  -18.1273    0.0000 C   0  0
   11.8403  -17.2984    0.0000 C   0  0
   11.0523  -17.0411    0.0000 N   0  0
   10.5641  -17.7110    0.0000 C   0  0
   11.0512  -18.3820    0.0000 N   0  0
   13.9804  -16.8811    0.0000 C   0  0
   14.6964  -17.2909    0.0000 C   0  0
   15.4093  -16.8758    0.0000 C   0  0
   16.1253  -17.2856    0.0000 N   0  0
   15.4062  -16.0508    0.0000 O   0  0
   16.8383  -16.8704    0.0000 O   0  0
    9.7391  -17.7098    0.0000 C   0  0
    9.3276  -16.9947    0.0000 C   0  0
    8.5026  -16.9935    0.0000 C   0  0
    8.0926  -16.2785    0.0000 C   0  0
    7.2683  -16.2769    0.0000 C   0  0
    6.8540  -16.9913    0.0000 C   0  0
    7.2699  -17.7088    0.0000 C   0  0
    8.0927  -17.7068    0.0000 C   0  0
   11.0232  -19.2065    0.0000 C   0  0
   10.2952  -19.5946    0.0000 C   0  0
    9.8987  -18.8710    0.0000 C   0  0
   10.6928  -20.3174    0.0000 C   0  0
    9.5671  -19.9826    0.0000 C   0  0
    9.5391  -20.8071    0.0000 N   0  0
    8.8111  -21.1952    0.0000 C   0  0
   10.2392  -21.2436    0.0000 C   0  0
 13 15  1  0
  3  4  2  0
  8 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 20 21  2  0
  3 10  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 23 18  1  0
 10 11  2  0
  9 24  1  0
  1  2  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  1  1  0
 25 27  1  0
 12 13  1  0
 25 28  1  0
  2  3  1  0
 28 29  1  0
 12 14  2  0
 29 30  1  0
 29 31  1  0
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDR01167>
7.63827216398241

$$$$

  SciTegic01161211232D

 28 30  0  0  0  0            999 V2000
    0.4110    1.0267    0.0000 C   0  0
    0.4096    0.1991    0.0000 C   0  0
    1.1227   -0.2138    0.0000 C   0  0
    1.8420    0.1997    0.0000 C   0  0
    1.8388    1.0307    0.0000 C   0  0
    1.1207    1.4395    0.0000 C   0  0
    2.5512    1.4467    0.0000 C   0  0
    3.2678    1.0377    0.0000 C   0  0
    3.9801    1.4539    0.0000 C   0  0
    4.6967    1.0449    0.0000 N   0  0
    3.9761    2.2788    0.0000 O   0  0
    5.4090    1.4609    0.0000 O   0  0
   -0.3054   -0.2124    0.0000 C   0  0
   -1.0193    0.2012    0.0000 N   0  0
   -1.7344   -0.2103    0.0000 C   0  0
   -1.0181    1.0262    0.0000 C   0  0
   -1.7320    1.4397    0.0000 C   0  0
   -1.7307    2.2647    0.0000 O   0  0
   -2.4483    0.2033    0.0000 C   0  0
   -3.1629   -0.2075    0.0000 C   0  0
   -3.8580   -1.3497    0.0000 N   0  0
   -3.0969   -1.0315    0.0000 C   0  0
   -4.3958   -0.7239    0.0000 C   0  0
   -3.9658   -0.0235    0.0000 C   0  0
   -4.3573    0.6970    0.0000 C   0  0
   -5.1787    0.7183    0.0000 C   0  0
   -5.6069    0.0131    0.0000 C   0  0
   -5.2130   -0.7046    0.0000 C   0  0
 13 14  1  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  2  0
 16 17  1  0
 17 18  1  0
  8  9  1  0
 15 19  1  0
  4  5  1  0
 19 20  1  0
 20 24  1  0
  9 10  1  0
  2  3  1  0
 23 21  1  0
 21 22  1  0
 22 20  2  0
  9 11  2  0
  5  6  2  0
 23 24  2  0
 10 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
  2 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 28 23  1  0
M  END

><pIC50 value against TTDS00095>
9.25963731050576

><pIC50 value against TTDR01167>
8.22694530663574

$$$$

          11280715202D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   -1.9958   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  9  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  2  2  0     0  0
  9  1  2  0     0  0
 10 13  1  0     0  0
 11  2  1  0     0  0
 12  5  2  0     0  0
 13 16  1  0     0  0
 14  6  2  0     0  0
 15 11  1  0     0  0
 16 18  1  0     0  0
 17 15  1  0     0  0
 18 17  1  0     0  0
 19 20  2  0     0  0
 20 14  1  0     0  0
  7  5  1  0     0  0
 19 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.14266750356873

><pIC50 value against TTDR01167>
7.14266750356873

$$$$

  CDK    9/16/09,9:47

 21 22  0  0  0  0  0  0  0  0999 V2000
   12.1896   -4.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9120   -3.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6213   -4.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9164   -3.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6155   -5.0721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3248   -5.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0387   -5.0928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3203   -6.3202    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0543   -4.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7737   -3.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4565   -3.8932    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882   -4.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2846   -5.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0944   -5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1822   -4.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1988   -3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927   -2.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7712   -3.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7555   -4.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4570   -4.4685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0712   -2.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  2  1  0  0  0  0 
  6  7  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14  1  2  0  0  0  0 
  2  4  2  0  0  0  0 
 12 15  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
  7  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
  3  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  1 11  1  0  0  0  0 
 18 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.08039897621589

><pIC50 value against TTDR01167>
7.36653154442041

$$$$

          08180812482D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    4.0652   -5.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0641   -6.3482    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7789   -6.7610    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4953   -6.3477    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4925   -5.5172    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7771   -5.1080    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3493   -6.7601    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3486   -7.5851    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6338   -7.9970    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0628   -7.9982    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0621   -8.8232    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7776   -7.5862    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -7.9993    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9197   -7.5840    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2049   -7.9959    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9203   -6.7590    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4907   -7.5828    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2240   -7.9948    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9382   -7.5817    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6530   -7.9936    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3671   -7.5806    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0819   -7.9925    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7961   -7.5794    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5109   -7.9914    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7954   -6.7544    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2250   -7.5783    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2023   -5.1033    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9186   -5.5148    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6311   -5.1003    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6284   -4.2744    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9074   -3.8648    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1979   -4.2817    0.0000 C   0  0  0  0  0  0           0  0  0
 14 16  2  0     0  0
  8  7  1  1     0  0
 15 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 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  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 10 12  1  0     0  0
 23 25  2  0     0  0
  6  1  1  0     0  0
 24 26  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 27 28  2  0     0  0
  9 14  1  0     0  0
 28 29  1  0     0  0
  2  7  1  0     0  0
 29 30  2  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
  5 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.02045162529591

><pIC50 value against TTDR01167>
5.63264407897398

$$$$

          11290712382D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    7.6282   -4.7010    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9147   -4.2879    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9173   -3.4639    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2047   -3.0507    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4892   -3.4622    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4908   -4.2909    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2040   -4.7002    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3464   -4.2888    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6282   -5.5296    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0645   -4.7010    0.0000 C   0  0  2  0  0  0           0  0  0
    9.7826   -4.2888    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5008   -4.7010    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7826   -3.4602    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0645   -5.5296    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7826   -5.9460    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2189   -5.9460    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9330   -5.5296    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6511   -5.9460    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3693   -5.5296    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6511   -6.7746    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0874   -5.9460    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7752   -3.0500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7751   -2.2256    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0612   -3.4623    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5029   -5.5255    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2137   -4.2870    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9261   -4.6996    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6385   -4.2863    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6369   -3.4610    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2074   -3.4664    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9177   -3.0530    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9139   -2.2330    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2005   -1.8254    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4894   -2.2438    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4967   -3.0624    0.0000 N   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  1  9  2  0     0  0
 18 19  1  0     0  0
  4  5  2  0     0  0
 18 20  2  0     0  0
  8 10  1  0     0  0
 19 21  1  0     0  0
  2  3  2  0     0  0
  5 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  1  0     0  0
 22 24  1  0     0  0
 11 12  1  0     0  0
  1  2  1  0     0  0
 12 26  1  0     0  0
 11 13  2  0     0  0
 26 27  2  0     0  0
  6  7  2  0     0  0
 27 28  1  0     0  0
 10 14  1  6     0  0
 28 29  2  0     0  0
 29 31  1  0     0  0
 30 26  1  0     0  0
  7  2  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
 15 25  1  0     0  0
 31 32  2  0     0  0
  3  4  1  0     0  0
 32 33  1  0     0  0
 25 16  1  0     0  0
 33 34  2  0     0  0
  1  8  1  0     0  0
 34 35  1  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.67778070526608

><pIC50 value against TTDR01167>
6.02548830726267

$$$$

  CDK    9/16/09,9:45

 34 36  0  0  0  0  0  0  0  0999 V2000
   12.8945  -10.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4233  -12.0855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2312  -11.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191  -11.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5625  -10.7521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0076  -11.3687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0332  -10.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7534  -11.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4673  -10.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4617   -9.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7418   -9.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0262   -9.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6098  -11.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8926   -9.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3234  -10.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0388  -11.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7523  -10.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4677  -11.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1812  -10.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8965  -11.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6101  -10.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8984  -11.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3255  -11.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3899   -9.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048   -9.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4322   -8.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926  -10.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467   -8.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8745   -7.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0889   -7.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751   -7.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505   -8.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   -6.9759    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.1809  -11.0795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  2  2  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  2  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 22  2  0  0  0  0 
 11 12  2  0  0  0  0 
 21 23  1  0  0  0  0 
 12  7  1  0  0  0  0 
  5 24  1  0  0  0  0 
  4  7  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
  1 13  1  0  0  0  0 
 28 29  1  0  0  0  0 
  2  3  1  0  0  0  0 
 29 30  2  0  0  0  0 
  1 14  2  0  0  0  0 
 30 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 31 32  2  0  0  0  0 
 32 26  1  0  0  0  0 
 13 15  1  0  0  0  0 
 29 33  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 34  1  0  0  0  0 
 34  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.63078414258986

><pIC50 value against TTDR01167>
8.55284196865778

$$$$

  CDK    9/16/09,9:47

 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.6139    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003    0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867    1.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021    2.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738    2.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769    2.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552    2.0492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841    2.0546    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743    0.8144    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299    0.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440    0.7988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7588    0.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434    1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286    2.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  8 10  1  0  0  0  0 
 19 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.02410886359821

><pIC50 value against TTDR01167>
6.59176003468815

$$$$

  SciTegic01161211242D

 48 52  0  0  0  0            999 V2000
   -1.8537   -8.7296    0.0000 N   0  0
   -1.1398   -8.3167    0.0000 C   0  0
   -0.4258   -8.7296    0.0000 C   0  0
   -0.4258   -9.5554    0.0000 O   0  0
    0.2883   -8.3167    0.0000 N   0  0
    1.0065   -8.7296    0.0000 C   0  0  1  0  0  0
    1.7205   -8.3167    0.0000 C   0  0
    1.0065   -9.5554    0.0000 C   0  0
    0.2883   -9.9683    0.0000 N   0  0
    1.7205   -9.9683    0.0000 O   0  0
    2.4346   -8.7296    0.0000 C   0  0
    3.1528   -8.3167    0.0000 C   0  0
    3.8668   -8.7296    0.0000 C   0  0
    4.5807   -8.3167    0.0000 C   0  0
    5.2948   -8.7296    0.0000 C   0  0
    5.2948   -9.5554    0.0000 O   0  0
    0.2883  -10.7941    0.0000 C   0  0  2  0  0  0
   -0.4258  -11.2069    0.0000 C   0  0
    1.0065  -11.2069    0.0000 C   0  0
    1.0065  -12.0327    0.0000 C   0  0
   -1.1398  -10.7941    0.0000 N   0  0
   -0.4258  -12.0327    0.0000 O   0  0
   -1.8537  -11.2069    0.0000 C   0  0  1  0  0  0
   -1.8537  -12.0327    0.0000 C   0  0
   -2.5720  -12.4456    0.0000 C   0  0
   -2.5720  -10.7941    0.0000 C   0  0
   -2.5720   -9.9683    0.0000 C   0  0
   -3.2261   -9.6049    0.0000 O   0  0
    0.2893  -12.4442    0.0000 C   0  0
    0.2889  -13.2692    0.0000 C   0  0
    1.0046  -13.6828    0.0000 C   0  0
    1.7190  -12.4418    0.0000 C   0  0
    1.7206  -13.2653    0.0000 C   0  0
    2.4334  -13.6738    0.0000 C   0  0
    3.1450  -13.2600    0.0000 C   0  0
    3.1393  -12.4334    0.0000 C   0  0
    2.4260  -12.0287    0.0000 C   0  0
    6.0174   -8.3128    0.0000 O   0  0
   -0.7288   -7.5920    0.0000 C   0  0
   -1.3608   -7.5078    0.0000 C   0  0
   -3.4746  -13.4435    0.0000 N   0  0
   -2.6640  -13.2726    0.0000 C   0  0
   -3.8875  -12.7252    0.0000 C   0  0
   -3.3323  -12.1155    0.0000 C   0  0
   -3.5830  -11.3319    0.0000 C   0  0
   -4.3886  -11.1568    0.0000 C   0  0
   -4.9430  -11.7715    0.0000 C   0  0
   -4.6893  -12.5528    0.0000 C   0  0
  1  2  1  0
 24 25  1  0
 12 13  1  0
 23 26  1  0
  6  7  1  1
 26 27  1  0
 27  1  1  0
 13 14  1  0
 27 28  2  0
  3  4  2  0
 20 29  2  0
 14 15  1  0
 29 30  1  0
  6  8  1  0
 30 31  2  0
 31 33  1  0
 32 20  1  0
 15 16  2  0
 32 33  1  0
  9 17  1  0
 33 34  2  0
  8  9  1  0
 34 35  1  0
 17 18  1  0
 35 36  2  0
  3  5  1  0
 36 37  1  0
 37 32  2  0
 17 19  1  1
 15 38  1  0
  8 10  2  0
  2 39  1  0
 19 20  1  0
  2 40  1  0
 25 44  1  0
  2  3  1  0
 18 21  1  0
 43 41  1  0
 41 42  1  0
 42 25  2  0
  7 11  1  0
 18 22  2  0
 43 44  2  0
  5  6  1  0
 44 45  1  0
 21 23  1  0
 45 46  2  0
 11 12  1  0
 46 47  1  0
 23 24  1  1
 47 48  2  0
 48 43  1  0
M  END

><pIC50 value against TTDS00095>
6.12436006299583

><pIC50 value against TTDR01167>
5.43179827593301

$$$$

  SciTegic04151115542D

 38 42  0  0  0  0            999 V2000
   13.0986    1.0459    0.0000 C   0  0
   13.0974    0.2185    0.0000 C   0  0
   13.8122   -0.1944    0.0000 C   0  0
   13.8104    1.4586    0.0000 C   0  0
   14.5258    1.0495    0.0000 C   0  0
   14.5266    0.2227    0.0000 C   0  0
   15.2419   -0.1883    0.0000 N   0  0
   15.9569    0.2265    0.0000 C   0  0
   15.9521    1.0564    0.0000 N   0  0
   15.2362    1.4637    0.0000 C   0  0
   15.2319    2.2886    0.0000 N   0  0
   15.9441    2.7049    0.0000 C   0  0
   16.6562    2.2928    0.0000 C   0  0
   17.3680    2.7084    0.0000 C   0  0
   17.3640    3.5343    0.0000 C   0  0
   16.6424    3.9428    0.0000 C   0  0
   15.9335    3.5248    0.0000 C   0  0
   18.0844    2.2994    0.0000 Cl  0  0
   18.0757    3.9515    0.0000 O   0  0
   18.7929    3.5438    0.0000 C   0  0
   19.5047    3.9610    0.0000 C   0  0
   20.2199    3.5506    0.0000 C   0  0
   20.9311    3.9671    0.0000 C   0  0
   20.9261    4.7987    0.0000 C   0  0
   20.2038    5.2078    0.0000 C   0  0
   19.4956    4.7850    0.0000 C   0  0
   21.6481    3.5590    0.0000 F   0  0
   12.4334    1.5346    0.0000 C   0  0
   12.4345    2.3596    0.0000 C   0  0
   11.6502    2.6155    0.0000 C   0  0
   11.1644    1.9487    0.0000 C   0  0
   11.6485    1.2806    0.0000 O   0  0
   10.3394    1.9497    0.0000 C   0  0
    9.9279    2.6647    0.0000 C   0  0
    9.1029    2.6658    0.0000 C   0  0
    8.6913    3.3808    0.0000 O   0  0
    8.6894    1.9519    0.0000 N   0  0
    7.8644    1.9529    0.0000 O   0  0
 14 18  1  0
  8  9  1  0
 15 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
  5  6  1  0
 23 27  1  0
 31 32  1  0
 12 13  2  0
  3  6  2  0
 29 30  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 28 29  2  0
 30 31  2  0
 32 28  1  0
  1 28  1  0
  1  2  2  0
 31 33  1  0
 15 16  1  0
 33 34  2  0
  7  8  2  0
 34 35  1  0
 16 17  2  0
 35 36  2  0
 17 12  1  0
 35 37  1  0
  5  4  2  0
 37 38  1  0
M  END

><pIC50 value against TTDS00095>
6.21467016498923

><pIC50 value against TTDR01167>
6.63827216398241

$$$$

  CDK    9/16/09,9:47

 26 27  0  0  0  0  0  0  0  0999 V2000
   -1.4454    1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570    2.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721    1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540    0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    2.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326    2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486    2.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    3.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    2.7018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5776    2.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905    2.7072    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807    1.4670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0065    2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669    2.6104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172    1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    1.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289    2.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    1.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812    0.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975    1.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 12 14  2  0  0  0  0 
  3  4  2  0  0  0  0 
 13 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  8 10  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20  7  2  0  0  0  0 
  2  3  1  0  0  0  0 
 18 21  1  0  0  0  0 
  9 11  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 
 11 12  1  0  0  0  0 
 22 24  2  0  0  0  0 
 23  2  1  0  0  0  0 
  6  1  1  0  0  0  0 
  5 25  1  0  0  0  0 
 12 13  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.60032627851896

><pIC50 value against TTDR01167>
6.93554201077308

$$$$

          11280715152D 1   1.00000     0.00000     0

 36 37  0     1  0            999 V2000
   -1.8708   -1.2917    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2958   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0875   -0.4917    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1583   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.3000   -1.2917    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4458   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5875   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1625   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6750    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2667   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2750   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9500   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0625   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3333   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -5.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4708    0.8875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8417   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1708   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0500    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9333   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  2  0     0  0
  9  3  2  0     0  0
  5 10  1  6     0  0
  4 11  1  1     0  0
 12 27  1  0     0  0
 13  7  2  0     0  0
 14 12  2  0     0  0
 15  7  1  0     0  0
 16 12  1  0     0  0
 17 10  1  0     0  0
 18 23  2  0     0  0
  6 19  1  6     0  0
 20 17  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 21  1  0     0  0
 24 20  2  0     0  0
 25 18  1  0     0  0
 26 11  1  0     0  0
 27 31  1  0     0  0
 28 15  1  0     0  0
 29 25  1  0     0  0
 30 19  1  0     0  0
 31 35  1  0     0  0
 32 28  1  0     0  0
 33 26  1  0     0  0
 34 26  1  0     0  0
 35 32  1  0     0  0
 36 30  1  0     0  0
  4  6  1  0     0  0
 18 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.42021640338319

><pIC50 value against TTDR01167>
7.42021640338319

$$$$

          11280715202D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.8708   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8417   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -2.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8417   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -0.7917    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.3000   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7333   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7333   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6 10  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10 14  1  0     0  0
 11  7  1  0     0  0
 12  7  2  0     0  0
 13  8  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 13  1  0     0  0
 17 11  2  0     0  0
 18 12  1  0     0  0
 19 18  2  0     0  0
 17 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.14874165128093

><pIC50 value against TTDR01167>
5.14874165128093

$$$$

          11280715462D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    4.0125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -1.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3000   -2.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8625   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5750    0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5000   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4375   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0667   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  4  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 15  2  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18  4  1  0     0  0
 19  4  1  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 20  1  0     0  0
 23 21  2  0     0  0
 24 23  1  0     0  0
  5 12  2  0     0  0
 22 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.60205999132796

><pIC50 value against TTDR01167>
7.60205999132796

$$$$

  SciTegic01161211242D

 21 22  0  0  0  0            999 V2000
   -0.7269    1.4205    0.0000 S   0  0
   -0.0829    1.9350    0.0000 C   0  0
   -0.3707    2.7082    0.0000 C   0  0
   -1.1974    2.6710    0.0000 C   0  0
   -1.4135    1.8757    0.0000 C   0  0
    0.6302    1.5201    0.0000 C   0  0
    0.6274    0.6951    0.0000 O   0  0
    1.3460    1.9302    0.0000 C   0  0
    2.0591    1.5153    0.0000 F   0  0
    1.3488    2.7552    0.0000 F   0  0
    2.0203    2.4102    0.0000 F   0  0
   -2.1866    1.5882    0.0000 C   0  0
   -2.8756    2.0420    0.0000 O   0  0
   -3.5201    1.5270    0.0000 N   0  0
   -3.2295    0.7548    0.0000 C   0  0
   -2.4054    0.7927    0.0000 N   0  0
   -3.6832    0.0658    0.0000 C   0  0
   -4.5068    0.1143    0.0000 S   0  0
   -4.9606   -0.5747    0.0000 C   0  0
   -5.2250    0.5292    0.0000 O   0  0
   -4.2958    0.9167    0.0000 O   0  0
  5  1  1  0
  8 11  1  0
 12 13  1  0
  1  2  1  0
  2  6  1  0
  6  7  2  0
  2  3  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
  5 12  1  0
  6  8  1  0
 15 17  1  0
  3  4  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  2  0
 18 20  2  0
  8 10  1  0
 18 21  2  0
M  END

><pIC50 value against TTDS00095>
5.60730304674033

><pIC50 value against TTDR01167>
6.63827216398241

$$$$

  CDK    9/16/09,10:4

 33 34  0  0  0  0  0  0  0  0999 V2000
    9.6572   -9.1714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3676   -8.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0850   -9.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3616   -7.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0911   -9.9866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7965   -8.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5140   -9.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2255   -8.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9429   -9.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6544   -8.7231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3718   -9.1303    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0786   -9.5426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7833   -8.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9663   -9.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9760   -8.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9560   -7.8788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2030   -8.9811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3796  -10.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3857  -11.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6622   -9.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1031  -11.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1091  -12.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3989  -12.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4045  -13.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1224  -14.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8362  -13.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8271  -12.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6988   -8.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654   -7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8741   -8.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455   -8.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833   -9.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8687   -7.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 29  1  0  0  0  0 
 28 17  1  0  0  0  0 
 17 15  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5 18  1  0  0  0  0 
  3  5  1  6  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  2  3  1  0  0  0  0 
 19 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  3  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
 11 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 11 14  2  0  0  0  0 
  2  4  2  0  0  0  0 
 28 29  2  0  0  0  0 
  1 15  1  0  0  0  0 
 28 30  1  0  0  0  0 
 15 16  1  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 32  1  0  0  0  0 
 30 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.44369749923271

><pIC50 value against TTDR01167>
6.07572071393812

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -5.6583   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6583   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4417   -2.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.4292   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9167   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2250   -2.0000    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.9375   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9333   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2250   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    0.0750    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5083   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3708   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.7625   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.7417   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.5792   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.0667   -0.7292    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  7  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 16  1  0     0  0
 12  6  1  0     0  0
 13  9  2  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
 16 19  1  0     0  0
 17 14  1  0     0  0
 18 20  1  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 15  1  0     0  0
 23  4  1  0     0  0
 24  5  1  0     0  0
 25 23  2  0     0  0
 26 24  2  0     0  0
  5  4  2  0     0  0
  8 12  1  0     0  0
 25 26  1  0     0  0
 18 16  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.92811799269387

><pIC50 value against TTDR01167>
6.92811799269387

$$$$

  SciTegic01161211242D

 45 46  0  0  0  0            999 V2000
   10.6149  -11.6766    0.0000 C   0  0
   10.6149  -12.4990    0.0000 O   0  0
   11.3260  -11.2655    0.0000 N   0  0
   12.0413  -11.6766    0.0000 C   0  0  1  0  0  0
   12.7523  -11.2655    0.0000 C   0  0
   12.0413  -12.4990    0.0000 C   0  0
   11.3260  -12.9102    0.0000 N   0  0
   12.7523  -12.9102    0.0000 O   0  0
   13.4634  -11.6766    0.0000 C   0  0
   14.1786  -11.2655    0.0000 C   0  0
   14.8897  -11.6766    0.0000 C   0  0
   15.6007  -11.2655    0.0000 C   0  0
   16.3118  -11.6766    0.0000 C   0  0
   16.3118  -12.4990    0.0000 O   0  0
   11.3260  -13.7326    0.0000 C   0  0  2  0  0  0
   10.6149  -14.1437    0.0000 C   0  0
   12.0413  -14.1437    0.0000 C   0  0
    9.9039  -13.7326    0.0000 N   0  0
   10.6149  -14.9661    0.0000 O   0  0
    9.1928  -14.1437    0.0000 C   0  0  1  0  0  0
    9.1928  -14.9661    0.0000 C   0  0
    8.4776  -13.7326    0.0000 C   0  0
    8.4776  -12.9102    0.0000 C   0  0
    7.8262  -12.5484    0.0000 O   0  0
    9.1928  -11.6766    0.0000 N   0  0
    9.9039  -11.2655    0.0000 C   0  0  1  0  0  0
    9.9039  -10.4347    0.0000 C   0  0
    8.4734  -15.3815    0.0000 C   0  0
    7.7555  -14.9613    0.0000 C   0  0
    7.0365  -15.3759    0.0000 C   0  0
    7.0361  -16.2075    0.0000 C   0  0
    7.7605  -16.6228    0.0000 C   0  0
    8.4766  -16.2057    0.0000 C   0  0
    6.3171  -16.6239    0.0000 O   0  0
    9.1844  -10.0194    0.0000 C   0  0
    9.1844   -9.1886    0.0000 C   0  0
    8.4650   -8.7732    0.0000 N   0  0
    7.7455   -9.1886    0.0000 C   0  0
    7.0260   -8.7732    0.0000 N   0  0
    7.7455  -10.0194    0.0000 N   0  0
   17.0314  -11.2616    0.0000 N   0  0
   17.7507  -11.6771    0.0000 O   0  0
   12.0428  -14.9745    0.0000 C   0  0
   12.7630  -15.3885    0.0000 O   0  0
   11.3241  -15.3912    0.0000 O   0  0
 10 11  1  0
 22 23  1  0
 23 25  1  0
 26  1  1  0
 23 24  2  0
 25 26  1  0
 11 12  1  0
  4  6  1  0
 12 13  1  0
 26 27  1  1
  1  3  1  0
 21 28  1  0
 13 14  2  0
 28 29  2  0
  6  7  1  0
 29 30  1  0
  7 15  1  0
 30 31  2  0
 31 32  1  0
 15 16  1  0
 32 33  2  0
 33 28  1  0
  6  8  2  0
 31 34  1  0
 15 17  1  1
 27 35  1  0
  3  4  1  0
 35 36  1  0
 16 18  1  0
 36 37  1  0
  5  9  1  0
 37 38  1  0
 16 19  2  0
 38 39  1  0
  1  2  2  0
 38 40  2  0
 18 20  1  0
 13 41  1  0
  9 10  1  0
 41 42  1  0
 20 21  1  1
 17 43  1  0
  4  5  1  1
 43 44  2  0
 20 22  1  0
 43 45  1  0
M  END

><pIC50 value against TTDS00095>
6.92081875395237

><pIC50 value against TTDR01167>
7.4089353929735

$$$$

  CDK    9/16/09,9:45

 32 34  0  0  0  0  0  0  0  0999 V2000
    6.7787   -2.5406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978   -1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8212   -1.2036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132   -1.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3104   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0211   -1.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368   -1.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7384   -0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185    0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3103   -0.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955   -3.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0296   -3.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -4.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772   -5.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0908   -5.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3731   -4.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8379   -3.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4541    0.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1696   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8853    0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1695   -1.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6008   -0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3164    0.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0320   -0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7430    0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4586   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1741    0.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8896   -0.2510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1743    0.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6053    0.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6257   -5.8365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
  3  4  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  4  5  2  0  0  0  0 
  9 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 20 22  2  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  1  0  0  0  0 
  3  6  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
  1 12  1  0  0  0  0 
 25 26  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 
  6  7  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 30  2  0  0  0  0 
  2  3  2  0  0  0  0 
 29 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 16 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.0096611452124

><pIC50 value against TTDR01167>
8.72124639904717

$$$$

  SciTegic01161211252D

 29 32  0  0  0  0            999 V2000
   -3.3729  -21.9703    0.0000 N   0  0
   -5.5973  -20.8875    0.0000 C   0  0
   -5.5984  -21.7148    0.0000 C   0  0
   -4.8836  -22.1277    0.0000 C   0  0
   -4.8854  -20.4747    0.0000 C   0  0
   -3.3787  -20.6252    0.0000 N   0  0
   -4.1700  -20.8838    0.0000 C   0  0
   -4.1675  -21.7170    0.0000 C   0  0
   -2.8883  -21.2934    0.0000 C   0  0
   -2.0633  -21.2887    0.0000 C   0  0
   -1.6485  -22.0017    0.0000 C   0  0
   -0.8243  -21.9974    0.0000 C   0  0
   -0.4151  -21.2800    0.0000 C   0  0
   -0.8360  -20.5656    0.0000 C   0  0
   -1.6589  -20.5734    0.0000 C   0  0
   -0.4301  -19.8473    0.0000 C   0  0
    0.3948  -19.8398    0.0000 C   0  0
    0.8007  -19.1215    0.0000 C   0  0
    1.6257  -19.1139    0.0000 N   0  0
    0.3817  -18.4109    0.0000 O   0  0
    2.0448  -19.8246    0.0000 O   0  0
   -2.9771  -22.6942    0.0000 C   0  0
   -3.4048  -23.3975    0.0000 C   0  0
   -3.0125  -24.1192    0.0000 C   0  0
   -2.1874  -24.1426    0.0000 C   0  0
   -1.7563  -23.4380    0.0000 N   0  0
   -2.1502  -22.7101    0.0000 C   0  0
   -0.9316  -23.4600    0.0000 C   0  0
   -0.5382  -24.1852    0.0000 C   0  0
 13 14  1  0
  4  8  2  0
 14 15  2  0
 15 10  1  0
  2  3  2  0
 14 16  1  0
  6  7  1  0
 16 17  2  0
  8  1  1  0
 17 18  1  0
  1  9  1  0
 18 19  1  0
  9  6  2  0
 18 20  2  0
  7  5  2  0
 19 21  1  0
  9 10  1  0
  1 22  1  0
 22 23  1  0
  5  2  1  0
 10 11  2  0
  7  8  1  0
 11 12  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 13  2  0
 26 28  1  0
  3  4  1  0
 28 29  1  0
M  END

><pIC50 value against TTDS00095>
7.69897000433602

><pIC50 value against TTDR01167>
7.10237290870956

$$$$

  CDK    9/16/09,9:47

 21 21  0  0  0  0  0  0  0  0999 V2000
    8.5527    1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5516    0.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9828    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9800    1.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    1.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6929    1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4089    1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6898    2.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    1.9034    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8378    1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5508    1.9088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8409    0.6686    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2668    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9797    1.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8368    0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1226    0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4078    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6937    0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789    0.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943    1.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 10  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.21681130892474

><pIC50 value against TTDR01167>
6.99139982823808

$$$$

  CDK    9/16/09,9:47

 19 19  0  0  0  0  0  0  0  0999 V2000
   17.2152  -18.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2141  -19.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9289  -19.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6453  -19.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6425  -18.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9271  -17.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4993  -19.4768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7851  -19.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3554  -17.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0714  -18.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3523  -16.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7843  -17.8133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.5003  -18.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2133  -17.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5034  -19.0481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.9293  -18.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6422  -17.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7858  -18.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0703  -19.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 10 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8 18  2  0  0  0  0 
  5  9  1  0  0  0  0 
  8 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.7851561519523

><pIC50 value against TTDR01167>
7.63827216398241

$$$$

  CDK    9/16/09,9:47

 32 35  0  0  0  0  0  0  0  0999 V2000
   -3.5059   -2.6617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128   -3.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328   -3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -4.7137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045   -3.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -4.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263   -5.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300   -5.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162   -6.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972   -5.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970   -5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -3.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -3.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -3.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -2.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199   -3.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2359   -3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488   -3.1845    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390   -4.4247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648   -3.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679   -4.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252   -3.2813    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755   -3.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907   -4.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970   -4.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417   -3.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -2.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -3.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -3.8974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888   -2.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  7  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 12 22  1  0  0  0  0 
  6  5  2  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  5  2  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 12  2  0  0  0  0 
  2  3  2  0  0  0  0 
 23 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  1  2  1  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  2  0  0  0  0 
  6  7  1  0  0  0  0 
 29 30  1  0  0  0  0 
 13 15  2  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
  3  4  1  0  0  0  0 
 29 32  1  0  0  0  0 
 32  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.25570701687732

><pIC50 value against TTDR01167>
6.3585258894959

$$$$

  CDK    9/16/09,10:7

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.6125   -8.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270   -7.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980   -7.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125   -8.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -8.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559   -7.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704   -8.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849   -7.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993   -8.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138   -7.7042    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138   -6.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3283   -8.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270   -6.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559   -6.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -8.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -7.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -8.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -8.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -9.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -8.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   -6.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691   -6.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848   -6.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -7.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685   -8.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -5.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581   -5.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585   -4.4066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435   -3.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266   -4.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -5.2331    0.0000 C   0  0  0  0  0  0  0  0  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 
  2  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
  2 13  1  1  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 18 22  1  0  0  0  0 
 13 14  1  0  0  0  0 
  1  4  2  0  0  0  0 
 28 29  2  0  0  0  0 
 14 15  2  0  0  0  0 
 29 30  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 31  2  0  0  0  0 
  3 16  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 14 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.55284196865778

><pIC50 value against TTDR01167>
6.49485002168009

$$$$

  SciTegic01161211252D

 27 29  0  0  0  0            999 V2000
    4.9631   -7.4607    0.0000 N   0  0
    4.9677   -6.1155    0.0000 N   0  0
    4.1744   -6.3680    0.0000 C   0  0
    4.1705   -7.2012    0.0000 C   0  0
    5.4529   -6.7875    0.0000 C   0  0
    6.2779   -6.7891    0.0000 C   0  0
    6.6872   -7.5053    0.0000 C   0  0
    7.5114   -7.5073    0.0000 C   0  0
    7.9262   -6.7931    0.0000 C   0  0
    7.5107   -6.0755    0.0000 C   0  0
    6.6878   -6.0770    0.0000 C   0  0
    7.9221   -5.3604    0.0000 C   0  0
    8.7471   -5.3591    0.0000 C   0  0
    9.1586   -4.6440    0.0000 C   0  0
    9.9836   -4.6428    0.0000 N   0  0
    8.7450   -3.9302    0.0000 O   0  0
   10.3971   -5.3566    0.0000 O   0  0
    3.4743   -5.9316    0.0000 C   0  0
    3.4567   -7.6154    0.0000 C   0  0
    5.3652   -8.1811    0.0000 C   0  0
    4.9419   -8.8893    0.0000 C   0  0
    5.3435   -9.6099    0.0000 N   0  0
    4.9172  -10.3153    0.0000 C   0  0
    5.3154  -11.0338    0.0000 C   0  0
    6.1405  -11.0505    0.0000 O   0  0
    6.5660  -10.3426    0.0000 C   0  0
    6.1663   -9.6179    0.0000 C   0  0
 12 13  2  0
  3  4  2  0
 13 14  1  0
  6  7  2  0
 14 15  1  0
  2  3  1  0
 14 16  2  0
  7  8  1  0
 15 17  1  0
  4  1  1  0
  3 18  1  0
  8  9  2  0
  4 19  1  0
  1  5  1  0
  1 20  1  0
  9 10  1  0
 20 21  1  0
  5  2  2  0
 21 22  1  0
 22 23  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
  5  6  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END

><pIC50 value against TTDS00095>
7.50863830616573

><pIC50 value against TTDR01167>
6.79588001734407

$$$$

  CDK    9/16/09,10:4

 34 37  0  0  0  0  0  0  0  0999 V2000
   -2.5808  -22.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680  -22.3944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519  -22.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522  -23.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370  -24.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769  -23.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711  -22.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446  -22.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343  -24.8616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815  -25.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842  -26.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946  -24.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307  -26.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284  -27.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880  -27.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035  -27.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976  -26.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918  -28.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082  -28.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652  -22.5570    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488  -23.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625  -23.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785  -23.6353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738  -23.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0854  -22.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9096  -22.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3256  -23.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9090  -23.9402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0861  -23.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120  -29.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994  -30.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283  -30.2139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322  -31.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520  -21.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0 
 17 11  1  0  0  0  0 
 15 18  1  0  0  0  0 
  5  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  1 20  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23  1  2  0  0  0  0 
  5  6  2  0  0  0  0 
 21 24  1  0  0  0  0 
 10 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
  1  2  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
  6  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  3  4  2  0  0  0  0 
 19 30  1  0  0  0  0 
 14 15  2  0  0  0  0 
 30 31  2  0  0  0  0 
  7  8  2  0  0  0  0 
 30 32  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 33  1  0  0  0  0 
  8  3  1  0  0  0  0 
  8 34  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.09691001300806

><pIC50 value against TTDR01167>
7.38721614328026

$$$$

  SciTegic01161211242D

 47 50  0  0  0  0            999 V2000
    9.8028   -0.2609    0.0000 N   0  0
   10.5161    0.1515    0.0000 C   0  0  2  0  0  0
   11.2294   -0.2609    0.0000 C   0  0
   10.5161    0.9765    0.0000 C   0  0
   11.2294   -1.0859    0.0000 O   0  0
   11.9428    0.1515    0.0000 N   0  0
   12.6603   -0.2609    0.0000 C   0  0  1  0  0  0
   13.3735    0.1515    0.0000 C   0  0
   12.6603   -1.0859    0.0000 C   0  0
   11.9428   -1.4984    0.0000 N   0  0
   13.3735   -1.4984    0.0000 O   0  0
   14.0869   -0.2609    0.0000 C   0  0
   14.8044    0.1515    0.0000 C   0  0
   15.5177   -0.2609    0.0000 C   0  0
   16.2310    0.1515    0.0000 C   0  0
   16.9444   -0.2609    0.0000 C   0  0
   16.9444   -1.0859    0.0000 O   0  0
   11.9428   -2.3234    0.0000 C   0  0  2  0  0  0
   11.2294   -2.7358    0.0000 C   0  0
   12.6603   -2.7358    0.0000 C   0  0
   12.6603   -3.5608    0.0000 C   0  0
   10.5161   -2.3234    0.0000 N   0  0
   11.2294   -3.5608    0.0000 O   0  0
    9.8028   -2.7358    0.0000 C   0  0  1  0  0  0
    9.8028   -3.5608    0.0000 C   0  0
    9.0853   -3.9733    0.0000 C   0  0
    9.0853   -2.3234    0.0000 C   0  0
    9.0853   -1.4984    0.0000 C   0  0
    8.4318   -1.1354    0.0000 O   0  0
   11.9438   -3.9719    0.0000 C   0  0
   11.9434   -4.7961    0.0000 C   0  0
   12.6584   -5.2093    0.0000 C   0  0
   13.3720   -3.9695    0.0000 C   0  0
   13.3736   -4.7922    0.0000 C   0  0
   14.0858   -5.2003    0.0000 C   0  0
   14.7967   -4.7869    0.0000 C   0  0
   14.7910   -3.9612    0.0000 C   0  0
   14.0783   -3.5568    0.0000 C   0  0
   17.6662    0.1555    0.0000 O   0  0
    9.7943    1.3932    0.0000 C   0  0
    9.7972    2.2276    0.0000 C   0  0
    9.0763    2.6443    0.0000 C   0  0
    8.3535    2.2275    0.0000 C   0  0
    8.3563    1.3898    0.0000 C   0  0
    9.0777    0.9770    0.0000 C   0  0
    8.3644   -3.5553    0.0000 C   0  0
    9.0837   -4.8067    0.0000 C   0  0
 22 24  1  0
  1  2  1  0
 24 25  1  1
 12 13  1  0
 25 26  1  0
  6  7  1  0
 24 27  1  0
 13 14  1  0
 27 28  1  0
 28  1  1  0
  2  4  1  1
 28 29  2  0
 14 15  1  0
 21 30  2  0
  7  8  1  1
 30 31  1  0
 15 16  1  0
 31 32  2  0
 32 34  1  0
 33 21  1  0
 16 17  2  0
 33 34  1  0
  7  9  1  0
 34 35  2  0
 10 18  1  0
 35 36  1  0
  3  5  2  0
 36 37  2  0
 18 19  1  0
 37 38  1  0
 38 33  2  0
  9 10  1  0
 16 39  1  0
 18 20  1  1
  4 40  1  0
  2  3  1  0
 40 41  2  0
 20 21  1  0
 41 42  1  0
  9 11  2  0
 42 43  2  0
 19 22  1  0
 43 44  1  0
  3  6  1  0
 44 45  2  0
 45 40  1  0
 19 23  2  0
 26 46  1  0
  8 12  1  0
 26 47  1  0
M  END

><pIC50 value against TTDS00095>
7.16749108729376

><pIC50 value against TTDR01167>
5.23657200643706

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
   16.7381   -0.1440    0.0000 N   0  0
   16.7427    1.2012    0.0000 N   0  0
   15.9494    0.9487    0.0000 C   0  0
   15.9455    0.1155    0.0000 C   0  0
   17.2279    0.5292    0.0000 C   0  0
   18.0529    0.5275    0.0000 C   0  0
   18.4622   -0.1886    0.0000 C   0  0
   19.2864   -0.1906    0.0000 C   0  0
   19.7012    0.5235    0.0000 C   0  0
   19.2857    1.2412    0.0000 C   0  0
   18.4628    1.2397    0.0000 C   0  0
   19.6971    1.9563    0.0000 C   0  0
   20.5221    1.9576    0.0000 C   0  0
   20.9336    2.6726    0.0000 C   0  0
   21.7586    2.6739    0.0000 N   0  0
   20.5200    3.3865    0.0000 O   0  0
   22.1721    1.9600    0.0000 O   0  0
   15.2493    1.3851    0.0000 C   0  0
   15.2317   -0.2987    0.0000 C   0  0
   17.1402   -0.8645    0.0000 C   0  0
   16.7169   -1.5726    0.0000 C   0  0
   17.1185   -2.2932    0.0000 N   0  0
   14.5163    0.1122    0.0000 C   0  0
   14.5170    0.9380    0.0000 C   0  0
   13.8025    1.3489    0.0000 C   0  0
   13.0879    0.9348    0.0000 C   0  0
   13.0924    0.1055    0.0000 C   0  0
   13.8075   -0.3016    0.0000 C   0  0
   16.6922   -2.9987    0.0000 C   0  0
   17.0904   -3.7171    0.0000 C   0  0
   17.9155   -3.7339    0.0000 O   0  0
   18.3410   -3.0259    0.0000 C   0  0
   17.9413   -2.3012    0.0000 C   0  0
 14 16  2  0
  7  8  1  0
 15 17  1  0
  4  1  1  0
  3 18  1  0
  8  9  2  0
  4 19  1  0
  1  5  1  0
  1 20  1  0
  9 10  1  0
 20 21  1  0
  5  2  2  0
 21 22  1  0
 10 11  2  0
 19 23  1  0
 11  6  1  0
 23 24  2  0
 24 25  1  0
 10 12  1  0
 25 26  2  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  2  0
 28 23  1  0
 22 29  1  0
  3  4  2  0
 13 14  1  0
  6  7  2  0
 14 15  1  0
  2  3  1  0
 22 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END

><pIC50 value against TTDS00095>
8

><pIC50 value against TTDR01167>
7.10237290870956

$$$$

          11280715142D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6333   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6333   -2.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6583   -3.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7625   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1958   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3583   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9250   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3625   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    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  6  1  0     0  0
  6  3  1  0     0  0
  7  8  2  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  9  2  0     0  0
 11 15  1  0     0  0
 12  7  1  0     0  0
 13 12  1  0     0  0
 14 11  1  0     0  0
 15 29  1  0     0  0
 16  3  2  0     0  0
 17  2  2  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20 31  1  0     0  0
 21  1  1  0     0  0
 22 10  1  0     0  0
 23  6  2  0     0  0
 24 18  1  0     0  0
 25 28  2  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 23  1  0     0  0
 29 35  1  0     0  0
 30 14  2  0     0  0
 31 27  1  0     0  0
 32 26  1  0     0  0
 33 18  2  0     0  0
 34 21  1  0     0  0
 35 36  1  0     0  0
 36 34  1  0     0  0
 37 30  1  0     0  0
 38 37  2  0     0  0
  5  4  2  0     0  0
  7 10  1  0     0  0
  8 25  1  0     0  0
 20 32  1  0     0  0
 33 38  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.30102999566398

><pIC50 value against TTDR01167>
5.69897000433602

$$$$

  SciTegic02021212262D

 28 29  0  0  0  0            999 V2000
   11.7425  -14.7763    0.0000 C   0  0
   11.0310  -15.1887    0.0000 C   0  0
   10.3154  -14.7763    0.0000 C   0  0
   11.7425  -13.9516    0.0000 O   0  0
   12.4580  -15.1887    0.0000 N   0  0
   13.1736  -14.7763    0.0000 O   0  0
    6.9038  -15.6010    0.0000 C   0  0
    7.3884  -14.9358    0.0000 N   0  0
    8.1728  -15.1887    0.0000 C   0  0
    8.1728  -16.0134    0.0000 C   0  0
    7.3885  -16.2660    0.0000 N   0  0
    8.8883  -14.7763    0.0000 C   0  0
    9.6039  -15.1887    0.0000 C   0  0
    9.6039  -16.0134    0.0000 C   0  0
    8.8883  -16.4257    0.0000 C   0  0
    6.0792  -15.6010    0.0000 C   0  0
    5.6668  -14.8854    0.0000 C   0  0
    4.8421  -14.8854    0.0000 C   0  0
    5.2545  -14.1698    0.0000 C   0  0
    6.0792  -14.1698    0.0000 C   0  0
    6.9729  -16.9820    0.0000 C   0  0
    6.1492  -16.9750    0.0000 C   0  0
    5.7329  -17.6873    0.0000 C   0  0
    4.9087  -17.6848    0.0000 N   0  0
    4.5291  -18.4165    0.0000 C   0  0
    4.4605  -16.9911    0.0000 C   0  0
    5.4519  -16.5584    0.0000 C   0  0
    6.0388  -16.1049    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 12  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
  7 16  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 24 26  1  0
 23 24  1  0
 11 21  1  0
  3 13  1  0
 27 22  1  0
 22 28  1  0
M  END

><pIC50 value against TTDS00095>
7.61978875828839

><pIC50 value against TTDR01167>
7.0268721464003

$$$$

          11280715452D 1   1.00000     0.00000     0

 43 45  0     1  0            999 V2000
   -2.9583    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708    0.6958    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1458   -0.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1583    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -0.3167    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9500   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7875    0.6958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9583   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833    1.4875    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7542    1.5333    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1333   -1.3042    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1583    0.5083    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0917    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6083    1.0208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7083    2.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4583   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6417   -0.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6208   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000    0.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3500    1.9875    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5875    1.3333    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7792    2.3958    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.6333   -0.7917    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.5875    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3083    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0583   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4 10  1  0     0  0
  5  1  1  0     0  0
  6 12  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 14  1  0     0  0
 12  8  1  0     0  0
 13  7  1  0     0  0
 14 36  1  0     0  0
 15  1  2  0     0  0
 16  4  2  0     0  0
 17  8  2  0     0  0
 18  9  2  0     0  0
 12 19  1  6     0  0
 20 14  2  0     0  0
 21 11  1  0     0  0
 22 11  1  0     0  0
 23 11  1  0     0  0
  5 24  1  1     0  0
 25  2  1  0     0  0
 26 19  1  0     0  0
 27 31  1  0     0  0
 28 26  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 31 29  2  0     0  0
 10 32  1  6     0  0
 33 27  1  0     0  0
 34 25  1  0     0  0
 13 35  1  1     0  0
 36 41  1  0     0  0
 37 24  1  0     0  0
 38 24  1  0     0  0
 39 33  1  0     0  0
 40 35  1  0     0  0
 41 42  1  0     0  0
 42 40  1  0     0  0
 43 37  1  0     0  0
 32 34  1  0     0  0
 13  9  1  0     0  0
 30 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.13667713987954

><pIC50 value against TTDR01167>
5.84163750790475

$$$$

          11280715152D 1   1.00000     0.00000     0

 41 42  0     1  0            999 V2000
   -3.3208    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9500   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -0.5625    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.8958    0.0583    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6458   -0.2792    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.0708   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2208   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2375    1.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    0.6083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7375    0.3333    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2000   -3.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6167   -0.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -0.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6208   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0625    1.2208    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6708   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4875   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6583    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6083   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2583   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9 28  1  0     0  0
 10  1  2  0     0  0
  4 11  1  6     0  0
 12  3  2  0     0  0
  5 13  1  1     0  0
 14  7  1  0     0  0
 15 29  1  0     0  0
 16  9  2  0     0  0
 17  3  1  0     0  0
 18  9  1  0     0  0
 19 15  1  0     0  0
 20 11  1  0     0  0
 21 19  2  0     0  0
 22 19  1  0     0  0
 23 20  2  0     0  0
 24 20  1  0     0  0
 25 18  1  0     0  0
 26 13  1  0     0  0
  6 27  1  1     0  0
 28 34  1  0     0  0
 29 40  1  0     0  0
 30 14  1  0     0  0
 31 14  1  0     0  0
 32 14  1  0     0  0
 33 17  1  0     0  0
 34 38  1  0     0  0
 35 33  1  0     0  0
 36 26  1  0     0  0
 37 26  1  0     0  0
 38 35  1  0     0  0
 39 27  1  0     0  0
 40 41  1  0     0  0
 41 39  1  0     0  0
 22 24  2  0     0  0
 23 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.67778070526608

><pIC50 value against TTDR01167>
8.67778070526608

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    1.4623    0.7311    0.0000 N   0  0
    4.3162    0.7602    0.0000 C   0  0
    5.4752    0.0955    0.0000 N   0  0
    0.7395   -2.1435    0.0000 C   0  0
    2.8913   -0.8641    0.0000 N   0  0
    2.1727    1.1465    0.0000 C   0  0
    1.4623   -1.6742    0.0000 N   0  0
    0.0374   -0.9015    0.0000 N   0  0
    4.6527    0.0083    0.0000 C   0  0
    0.0166    0.7104    0.0000 C   0  0
    2.8913   -1.7365    0.0000 C   0  0
    0.7270    1.1299    0.0000 C   0  0  2  0  0  0
    2.8706    0.7436    0.0000 C   0  0  2  0  0  0
    5.6455    0.8973    0.0000 C   0  0
    4.9393    1.3044    0.0000 C   0  0
    0.0374   -1.7240    0.0000 C   0  0  2  0  0  0
    0.0166   -0.0914    0.0000 C   0  0
    3.5934    1.1673    0.0000 C   0  0
    2.1851   -2.1435    0.0000 C   0  0  2  0  0  0
    0.7395   -2.9661    0.0000 O   0  0
   -0.6979    1.1174    0.0000 O   0  0
    2.1560    1.9691    0.0000 O   0  0
    3.6141   -2.1435    0.0000 O   0  0
    5.7452   -3.3815    0.0000 C   0  0
    5.7452   -4.1749    0.0000 O   0  0
    6.0318   -0.5276    0.0000 O   0  0
    0.7270    1.9524    0.0000 C   0  0  2  0  0  0
   -0.6812   -0.4778    0.0000 C   0  0
    6.4680   -2.9661    0.0000 O   0  0
    6.3683    1.3044    0.0000 C   0  0
    4.9393    2.1394    0.0000 C   0  0
   -0.6812   -2.1435    0.0000 C   0  0
    2.1727   -2.9661    0.0000 C   0  0
    5.0390   -2.9661    0.0000 C   0  0
    0.0042    2.3554    0.0000 C   0  0
    1.4332    2.3761    0.0000 C   0  0
    6.0318   -1.3501    0.0000 C   0  0
    7.1577   -3.3691    0.0000 C   0  0
    4.3162   -3.3815    0.0000 C   0  0
    2.8913   -3.3815    0.0000 C   0  0
   -1.3916   -0.9015    0.0000 C   0  0
    3.6141   -2.9661    0.0000 C   0  0
    5.6455    2.5631    0.0000 C   0  0
    6.3683    2.1394    0.0000 C   0  0
    0.0042    3.1987    0.0000 C   0  0
   -1.3916   -1.7240    0.0000 C   0  0
    1.4091    1.5939    0.0000 H   0  0
    2.9252    1.5668    0.0000 H   0  0
    0.0332   -2.5490    0.0000 H   0  0
    2.8676   -2.6069    0.0000 H   0  0
    0.7139    2.7773    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 34  1  0
 25 24  2  0
 26  3  1  0
 12 27  1  6
 28  8  1  0
 29 24  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 39  1  0
 35 27  1  0
 27 36  1  6
 37 26  1  0
 38 29  1  0
 39 42  1  0
 40 33  1  0
 41 28  1  0
 42 40  1  0
 43 31  1  0
 44 43  2  0
 45 35  1  0
 46 41  1  0
 14  3  1  0
  4  7  1  0
 32 46  1  0
 44 30  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 27 51  1  1
M  END

><pIC50 value against TTDS00095>
9.39794000867204

><pIC50 value against TTDR01167>
9.39794000867204

$$$$

  SciTegic12011113442D

 21 22  0  0  0  0            999 V2000
    8.5206  -23.8069    0.0000 C   0  0
    9.2370  -23.3935    0.0000 C   0  0
    9.2341  -22.5630    0.0000 C   0  0
    8.5188  -22.1539    0.0000 C   0  0
    7.8057  -23.3940    0.0000 C   0  0
    7.8070  -22.5651    0.0000 C   0  0
    7.0190  -22.3077    0.0000 O   0  0
    6.5307  -22.9776    0.0000 C   0  0
    7.0170  -23.6489    0.0000 O   0  0
    9.9471  -22.1478    0.0000 C   0  0
   10.6631  -22.5576    0.0000 C   0  0
   11.3760  -22.1424    0.0000 C   0  0
   12.0920  -22.5522    0.0000 C   0  0
   12.8049  -22.1370    0.0000 C   0  0
   13.5209  -22.5468    0.0000 C   0  0
   14.2339  -22.1317    0.0000 C   0  0
   14.9499  -22.5415    0.0000 C   0  0
   15.6628  -22.1263    0.0000 C   0  0
   15.6597  -21.3013    0.0000 O   0  0
   16.3788  -22.5361    0.0000 N   0  0
   17.0917  -22.1209    0.0000 O   0  0
  3 10  1  0
  5  6  2  0
 10 11  2  0
  1  2  2  0
 11 12  1  0
  5  1  1  0
 12 13  1  0
  2  3  1  0
 13 14  1  0
 14 15  2  0
  3  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  1  0
 18 19  2  0
  9  5  1  0
 18 20  1  0
  4  6  1  0
 20 21  1  0
M  END

><pIC50 value against TTDS00095>
6.13667713987954

><pIC50 value against TTDR01167>
6.13667713987954

$$$$

  CDK    9/16/09,9:47

 27 28  0  0  0  0  0  0  0  0999 V2000
   -0.8014  -26.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026  -27.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878  -28.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287  -27.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258  -26.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896  -26.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387  -26.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547  -26.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356  -25.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677  -26.3674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837  -26.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966  -26.3620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868  -27.6022    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126  -26.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255  -26.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174  -28.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315  -27.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180  -28.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463  -28.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605  -27.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3753  -28.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0894  -27.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0837  -26.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7970  -26.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5205  -26.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5142  -27.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7969  -28.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.14752000636314

><pIC50 value against TTDR01167>
6.31605286924849

$$$$

  CDK    9/16/09,9:57

 28 30  0  0  0  0  0  0  0  0999 V2000
   21.7695   -3.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5362   -4.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2368   -4.8483    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.9032   -4.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6143   -3.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6125   -4.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6126   -5.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3269   -4.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0375   -3.9042    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.7434   -5.0371    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.9097   -3.6131    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8167   -4.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1054   -4.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8103   -5.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1151   -3.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4079   -3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6879   -3.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6795   -4.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3912   -4.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9782   -3.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9895   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2807   -1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5605   -2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5536   -3.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2631   -3.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8359   -3.5043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.7092   -1.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4183   -2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  3  1  0  0  0  0 
  6  8  1  0  0  0  0 
  3  4  1  0  0  0  0 
  8  9  1  0  0  0  0 
 13 19  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 17 20  1  0  0  0  0 
  8 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  1  2  2  0  0  0  0 
 23 24  1  0  0  0  0 
  2 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  4  6  1  0  0  0  0 
 24 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 21 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.35654732351381

><pIC50 value against TTDR01167>
6.75696195131371

$$$$

  SciTegic01161211252D

 27 30  0  0  0  0            999 V2000
    4.8173  -18.7254    0.0000 C   0  0
    4.3962  -19.4317    0.0000 C   0  0
    4.8024  -20.1488    0.0000 C   0  0
    5.6283  -20.1557    0.0000 C   0  0
    6.0462  -19.4394    0.0000 C   0  0
    5.6375  -18.7252    0.0000 C   0  0
    4.4097  -18.0082    0.0000 N   0  0
    2.1861  -16.9250    0.0000 C   0  0
    2.1849  -17.7523    0.0000 C   0  0
    2.8997  -18.1652    0.0000 C   0  0
    2.8979  -16.5122    0.0000 C   0  0
    4.4046  -16.6627    0.0000 N   0  0
    3.6133  -16.9213    0.0000 C   0  0
    3.6159  -17.7545    0.0000 C   0  0
    4.8950  -17.3309    0.0000 C   0  0
    5.7200  -17.3262    0.0000 C   0  0
    6.1348  -18.0392    0.0000 C   0  0
    6.9590  -18.0349    0.0000 C   0  0
    7.3683  -17.3175    0.0000 C   0  0
    6.9473  -16.6031    0.0000 C   0  0
    6.1244  -16.6109    0.0000 C   0  0
    7.3532  -15.8848    0.0000 C   0  0
    8.1782  -15.8773    0.0000 C   0  0
    8.5841  -15.1590    0.0000 C   0  0
    9.4090  -15.1514    0.0000 N   0  0
    8.1650  -14.4484    0.0000 O   0  0
    9.8281  -15.8621    0.0000 O   0  0
  1  2  2  0
  1  7  1  0
 12 13  1  0
 14  7  1  0
  7 15  1  0
 15 12  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
  8  9  2  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
 10 14  2  0
 20 21  2  0
 21 16  1  0
  2  3  1  0
 20 22  1  0
 13 11  2  0
 22 23  2  0
 11  8  1  0
 23 24  1  0
 13 14  1  0
 24 25  1  0
  5  6  2  0
 24 26  2  0
  6  1  1  0
 25 27  1  0
M  END

><pIC50 value against TTDS00095>
7.20065945054642

><pIC50 value against TTDR01167>
7.30102999566398

$$$$

  CDK    9/16/09,9:47

 20 20  0  0  0  0  0  0  0  0999 V2000
   18.4486  -26.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4474  -27.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1622  -27.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8787  -27.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8758  -26.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1604  -26.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7326  -27.7768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5887  -26.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3047  -26.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5856  -25.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0177  -26.1133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.7337  -26.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4466  -26.1079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.7368  -27.3481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.1626  -26.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8755  -26.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0185  -27.3637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3000  -26.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4308  -26.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6096  -28.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  2  0  0  0  0 
  2  7  1  0  0  0  0 
 13 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
  7 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.21395878975745

><pIC50 value against TTDR01167>
5.96257350205938

$$$$

          11280715252D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    2.7167   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4750   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -0.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5750   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2458    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8333   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9625   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -2.2250    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 10  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 18  1  0     0  0
 11  6  1  0     0  0
 12  5  2  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17  8  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 22  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 17  2  0     0  0
 24 16  2  0     0  0
  8  7  2  0     0  0
 24 23  1  0     0  0
 11 13  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.46852108295774

><pIC50 value against TTDR01167>
6.46852108295774

$$$$

  SciTegic01161211232D

 22 23  0  0  0  0            999 V2000
    2.3361   -6.6541    0.0000 C   0  0
    2.3349   -7.4815    0.0000 C   0  0
    3.0497   -7.8944    0.0000 C   0  0
    3.7662   -7.4810    0.0000 C   0  0
    3.7633   -6.6505    0.0000 C   0  0
    3.0479   -6.2414    0.0000 C   0  0
    4.4762   -6.2353    0.0000 N   0  0
    5.1922   -6.6451    0.0000 S   0  0
    5.9052   -6.2299    0.0000 C   0  0
    6.6196   -6.6432    0.0000 C   0  0
    7.3320   -6.2287    0.0000 C   0  0
    7.3293   -5.4028    0.0000 C   0  0
    6.6083   -4.9932    0.0000 C   0  0
    5.8988   -5.4100    0.0000 C   0  0
    4.7750   -7.3542    0.0000 O   0  0
    5.6000   -7.3542    0.0000 O   0  0
    8.0478   -6.6388    0.0000 C   0  0
    8.7609   -6.2240    0.0000 C   0  0
    9.4768   -6.6341    0.0000 C   0  0
    9.4795   -7.4591    0.0000 O   0  0
   10.1899   -6.2193    0.0000 N   0  0
   10.9057   -6.6294    0.0000 O   0  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
 14  9  1  0
  5  7  1  0
  8 15  2  0
  3  4  2  0
  8 16  2  0
  7  8  1  0
 11 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  2  0
 19 21  1  0
  2  3  1  0
 21 22  1  0
M  END

><pIC50 value against TTDS00095>
9.07058107428571

><pIC50 value against TTDR01167>
8.79588001734407

$$$$

          11280715302D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    4.9000    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -0.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0000   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2625    1.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6167    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6042    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6 13  1  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9  5  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14 16  1  0     0  0
 15 10  1  0     0  0
 16 11  2  0     0  0
 17  5  1  0     0  0
 18  3  2  0     0  0
 19  8  2  0     0  0
 20 17  1  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
 23 21  2  0     0  0
 15 14  2  0     0  0
 23 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.22184874961636

><pIC50 value against TTDR01167>
5.22184874961636

$$$$

  SciTegic01161211252D

 31 33  0  0  0  0            999 V2000
   -1.6558   -7.9091    0.0000 C   0  0
   -1.6570   -8.7366    0.0000 C   0  0
   -0.9420   -9.1494    0.0000 C   0  0
   -0.2255   -8.7361    0.0000 C   0  0
   -0.2284   -7.9055    0.0000 C   0  0
   -0.9438   -7.4963    0.0000 C   0  0
    0.4896   -9.1475    0.0000 N   0  0
    1.2035   -8.7338    0.0000 C   0  0
    1.9188   -9.1452    0.0000 C   0  0
    1.2022   -7.9087    0.0000 O   0  0
    2.6295   -8.7301    0.0000 C   0  0
    3.3420   -9.1384    0.0000 C   0  0
    4.0546   -8.7259    0.0000 C   0  0
    4.7672   -9.1342    0.0000 C   0  0
    5.4804   -8.7195    0.0000 C   0  0
    6.1962   -9.1297    0.0000 C   0  0
    6.9095   -8.7149    0.0000 N   0  0
    6.1988   -9.9548    0.0000 O   0  0
    7.6253   -9.1251    0.0000 O   0  0
   -2.3718   -9.1485    0.0000 C   0  0
   -3.1493   -8.8703    0.0000 N   0  0
   -3.6551   -9.5223    0.0000 N   0  0
   -3.1912  -10.2047    0.0000 N   0  0
   -2.3990   -9.9744    0.0000 C   0  0
   -3.6087  -10.9136    0.0000 C   0  0
   -4.4323  -10.9038    0.0000 C   0  0
   -4.8497  -11.6118    0.0000 C   0  0
   -4.4444  -12.3287    0.0000 C   0  0
   -3.6176  -12.3331    0.0000 C   0  0
   -3.2039  -11.6246    0.0000 C   0  0
   -4.8622  -13.0402    0.0000 I   0  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 16 18  2  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  2 20  1  0
 20 21  1  0
  8 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 30 25  1  0
 14 15  1  0
 28 31  1  0
M  END

><pIC50 value against TTDS00095>
8.09691001300806

><pIC50 value against TTDR01167>
8.65757731917779

$$$$

          11280715302D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    4.1542   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -2.4667    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5833   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1500   -0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -1.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7208   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6083   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2333   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1833   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1250   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6125   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9833   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1958   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4 11  1  0     0  0
  5 18  1  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11 12  1  0     0  0
 12 16  1  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15 13  1  0     0  0
 16 14  2  0     0  0
 17  7  1  0     0  0
 18  8  2  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21  4  1  0     0  0
 22 27  1  0     0  0
 23  8  1  0     0  0
 24 20  1  0     0  0
 25 19  2  0     0  0
 26 19  1  0     0  0
 27 23  2  0     0  0
 28 25  1  0     0  0
 29 26  2  0     0  0
 30 29  1  0     0  0
 15 12  2  0     0  0
  5 22  2  0     0  0
 28 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.7851561519523

><pIC50 value against TTDR01167>
6.7851561519523

$$$$

  SciTegic01161211252D

 21 21  0  0  0  0            999 V2000
   13.9263   -3.4397    0.0000 C   0  0
   14.6386   -3.0236    0.0000 C   0  0
   15.3552   -3.4326    0.0000 C   0  0
   16.0676   -3.0166    0.0000 N   0  0
   15.3592   -4.2576    0.0000 O   0  0
   16.7840   -3.4256    0.0000 O   0  0
    6.7863   -3.4695    0.0000 C   0  0
    6.7849   -4.2971    0.0000 C   0  0
    7.4979   -4.7100    0.0000 C   0  0
    8.2172   -4.2965    0.0000 C   0  0
    8.2142   -3.4655    0.0000 C   0  0
    7.4960   -3.0568    0.0000 C   0  0
    8.9265   -3.0495    0.0000 C   0  0
    9.6430   -3.4585    0.0000 N   0  0
   10.3555   -3.0423    0.0000 C   0  0
   11.0719   -3.4513    0.0000 N   0  0
   11.7844   -3.0353    0.0000 C   0  0
    8.9224   -2.2245    0.0000 O   0  0
   10.3513   -2.2175    0.0000 O   0  0
   12.5008   -3.4443    0.0000 C   0  0
   13.2133   -3.0283    0.0000 C   0  0
  4  6  1  0
 11 12  2  0
 12  7  1  0
  1  2  1  0
 11 13  1  0
  3  4  1  0
 13 14  1  0
  7  8  2  0
 14 15  1  0
 15 16  1  0
  8  9  1  0
 16 17  1  0
  3  5  2  0
 13 18  2  0
  9 10  2  0
 15 19  2  0
  2  3  1  0
 17 20  1  0
 10 11  1  0
 20 21  1  0
 21  1  1  0
M  END

><pIC50 value against TTDS00095>
7.79588001734407

><pIC50 value against TTDR01167>
8.15490195998574

$$$$

  SciTegic01161211242D

 42 44  0  0  0  0            999 V2000
    8.2086  -18.2020    0.0000 N   0  0
    8.9219  -17.7894    0.0000 C   0  0
    9.6354  -18.2020    0.0000 C   0  0
    9.6354  -19.0270    0.0000 O   0  0
   10.3488  -17.7894    0.0000 N   0  0
   11.0664  -18.2020    0.0000 C   0  0  1  0  0  0
   11.7798  -17.7894    0.0000 C   0  0
   11.0664  -19.0270    0.0000 C   0  0
   10.3488  -19.4396    0.0000 N   0  0
   11.7798  -19.4396    0.0000 O   0  0
   12.4932  -18.2020    0.0000 C   0  0
   13.2108  -17.7894    0.0000 C   0  0
   13.9242  -18.2020    0.0000 C   0  0
   14.6376  -17.7894    0.0000 C   0  0
   15.3510  -18.2020    0.0000 C   0  0
   15.3510  -19.0270    0.0000 O   0  0
   10.3488  -20.2646    0.0000 C   0  0  2  0  0  0
    9.6354  -20.6772    0.0000 C   0  0
   11.0664  -20.6772    0.0000 C   0  0
   11.0664  -21.5022    0.0000 C   0  0
    8.9219  -20.2646    0.0000 N   0  0
    9.6354  -21.5022    0.0000 O   0  0
    8.2086  -20.6772    0.0000 C   0  0  1  0  0  0
    8.2086  -21.5022    0.0000 C   0  0
    7.4910  -21.9148    0.0000 C   0  0
    7.4910  -20.2646    0.0000 C   0  0
    7.4910  -19.4396    0.0000 C   0  0
    6.8374  -19.0765    0.0000 O   0  0
   10.3498  -21.9133    0.0000 C   0  0
   10.3494  -22.7376    0.0000 C   0  0
   11.0645  -23.1510    0.0000 C   0  0
   11.7782  -21.9111    0.0000 C   0  0
   11.7798  -22.7338    0.0000 C   0  0
   12.4921  -23.1419    0.0000 C   0  0
   13.2031  -22.7284    0.0000 C   0  0
   13.1975  -21.9026    0.0000 C   0  0
   12.4846  -21.4982    0.0000 C   0  0
   16.0730  -17.7855    0.0000 O   0  0
    9.3325  -17.0655    0.0000 C   0  0
    8.7011  -16.9812    0.0000 C   0  0
    6.7699  -21.4967    0.0000 C   0  0
    7.4895  -22.7483    0.0000 C   0  0
  7 11  1  0
 18 22  2  0
  5  6  1  0
 21 23  1  0
 11 12  1  0
 23 24  1  1
  1  2  1  0
 24 25  1  0
 12 13  1  0
 23 26  1  0
  6  7  1  1
 26 27  1  0
 27  1  1  0
 13 14  1  0
 27 28  2  0
  3  4  2  0
 20 29  2  0
 14 15  1  0
 29 30  1  0
  6  8  1  0
 30 31  2  0
 31 33  1  0
 32 20  1  0
 15 16  2  0
 32 33  1  0
  9 17  1  0
 33 34  2  0
  8  9  1  0
 34 35  1  0
 17 18  1  0
 35 36  2  0
  3  5  1  0
 36 37  1  0
 37 32  2  0
 17 19  1  1
 15 38  1  0
  8 10  2  0
  2 39  1  0
 19 20  1  0
  2 40  1  0
  2  3  1  0
 25 41  1  0
 18 21  1  0
 25 42  1  0
M  END

><pIC50 value against TTDS00095>
6.86646109162978

><pIC50 value against TTDR01167>
5.15490195998574

$$$$

          08180812482D 1   1.00000     0.00000     0

 76 81  0     0  0            999 V2000
   -3.8422   -2.2771    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.0875   -1.9437    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.3900   -1.6619    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9784   -0.9480    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.1660   -1.1232    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.7482   -0.4048    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3025    0.2147    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0627   -0.1211    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1285    1.0211    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3756   -2.3606    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6586   -1.9524    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9467   -2.3693    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2297   -1.9611    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4822   -2.3780    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4772   -3.2030    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1992   -1.9699    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9112   -2.3867    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6281   -1.9786    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3401   -2.3954    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0570   -1.9873    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7690   -2.4041    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4860   -1.9960    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1979   -2.4128    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4910   -1.1710    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7640   -3.2291    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0470   -3.6373    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0420   -4.4622    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3350   -3.2204    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3234   -4.8692    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3180   -5.6934    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0305   -6.1111    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7498   -5.6985    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7517   -4.8756    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0265   -6.9361    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0575   -7.7560    0.0000 N   0  3  0  0  0  0           0  0  0
    4.0879   -8.5792    0.0000 N   0  5  0  0  0  0           0  0  0
    6.9149   -2.0047    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6268   -2.4216    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3438   -2.0134    0.0000 S   0  0  0  0  0  0           0  0  0
    9.0557   -2.4303    0.0000 S   0  0  0  0  0  0           0  0  0
    9.7727   -2.0221    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4846   -2.4390    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2016   -2.0309    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2067   -1.2059    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9136   -2.4477    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6305   -2.0396    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3425   -2.4564    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0595   -2.0483    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7714   -2.4651    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4884   -2.0570    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2003   -2.4738    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9173   -2.0657    0.0000 N   0  0  3  0  0  0           0  0  0
   17.6292   -2.4826    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3462   -2.0744    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9223   -1.2407    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2104   -0.8239    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2154    0.0011    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0544   -2.4927    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7709   -2.0853    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7764   -1.2594    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0594   -0.8427    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3458   -1.2525    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8839    0.4791    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6337    1.2652    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5491    0.4872    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8107    1.2671    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2666    1.8815    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4608    1.7173    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2020    0.9331    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7478    0.3221    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4928   -0.8503    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2053   -1.2662    0.0000 C   0  0  0  0  0  0           0  0  0
   21.9217   -0.8571    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6342   -1.2730    0.0000 N   0  0  0  0  0  0           0  0  0
   21.9256   -0.0321    0.0000 O   0  0  0  0  0  0           0  0  0
   23.3506   -0.8639    0.0000 O   0  0  0  0  0  0           0  0  0
 23 37  1  0     0  0
 17 18  1  0     0  0
 37 38  1  0     0  0
  4  5  1  0     0  0
 38 39  1  0     0  0
 18 19  1  0     0  0
 39 40  1  0     0  0
  7  9  2  0     0  0
 40 41  1  0     0  0
 19 20  1  0     0  0
 41 42  1  0     0  0
  1  2  1  0     0  0
 42 43  1  0     0  0
 21 20  1  4     0  0
 43 44  2  0     0  0
  2 10  1  4     0  0
 43 45  1  0     0  0
 21 22  1  0     0  0
 45 46  1  0     0  0
 46 47  1  0     0  0
 22 23  1  0     0  0
 47 48  1  0     0  0
 10 11  1  0     0  0
 48 49  1  0     0  0
 22 24  2  0     0  0
 49 50  1  0     0  0
  2  5  1  0     0  0
 50 51  1  0     0  0
 21 25  1  0     0  0
 51 52  1  0     0  0
 11 12  1  0     0  0
 52 53  1  0     0  0
 25 26  1  0     0  0
 53 54  1  0     0  0
  4  3  1  4     0  0
 52 55  1  0     0  0
 26 27  1  0     0  0
 55 56  1  0     0  0
 12 13  1  0     0  0
 56 57  1  0     0  0
 26 28  2  0     0  0
 54 58  2  0     0  0
  3  1  1  0     0  0
 58 59  1  0     0  0
 27 29  2  0     0  0
 59 60  2  0     0  0
 13 14  1  0     0  0
 60 61  1  0     0  0
 29 30  1  0     0  0
 61 62  2  0     0  0
 62 54  1  0     0  0
 57 63  2  0     0  0
  5  6  1  4     0  0
 30 31  2  0     0  0
 63 64  1  0     0  0
 64 66  1  0     0  0
 65 57  1  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 65 66  2  0     0  0
  6  7  1  0     0  0
 66 67  1  0     0  0
 32 33  2  0     0  0
 67 68  2  0     0  0
 33 27  1  0     0  0
 68 69  1  0     0  0
 14 16  1  0     0  0
 69 70  2  0     0  0
 70 65  1  0     0  0
 31 34  1  0     0  0
 60 71  1  0     0  0
  7  8  1  0     0  0
 71 72  2  0     0  0
 34 35  2  0     0  0
 72 73  1  0     0  0
 16 17  1  0     0  0
 73 74  1  0     0  0
 35 36  2  0     0  0
 73 75  2  0     0  0
  8  4  1  0     0  0
 74 76  1  0     0  0
M  CHG  2  35   1  36  -1
M  END

><pIC50 value against TTDS00095>
7.13667713987954

><pIC50 value against TTDR01167>
7.0087739243075

$$$$

          11280715552D 1   1.00000     0.00000     0

 46 50  0     1  0            999 V2000
    8.2292   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -4.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4958   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6708   -5.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9458   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3333   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8083   -4.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3833   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5208   -4.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0625   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -3.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -5.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -4.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5542   -4.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0833   -6.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2417   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8042   -5.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9958   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3833   -3.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0458   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9583   -2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5167   -5.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8333   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8208   -2.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4375   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2833    0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4333   -1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6583   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9458   -5.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1833   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125    1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 14  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  7  2  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 13  1  0     0  0
 12 23  1  0     0  0
 13 15  1  0     0  0
 14 11  1  0     0  0
 15 12  1  0     0  0
 16  1  1  0     0  0
 17  7  1  0     0  0
 18 34  1  0     0  0
 19 11  2  0     0  0
 20 12  2  0     0  0
 21  8  1  0     0  0
 22 18  2  0     0  0
 23 29  1  0     0  0
 24 18  1  0     0  0
 25 17  2  0     0  0
 26  4  1  0     0  0
 27 25  1  0     0  0
 28  5  1  0     0  0
 29 26  1  0     0  0
 30 24  1  0     0  0
 31  9  1  0     0  0
 32 25  1  0     0  0
 33 10  1  0     0  0
 34 39  1  0     0  0
 15 35  1  6     0  0
 36 16  2  0     0  0
 37 16  1  0     0  0
 38 32  1  0     0  0
 39 41  1  0     0  0
 40 35  1  0     0  0
 41 40  1  0     0  0
 42 31  2  0     0  0
 43 33  2  0     0  0
 44 36  1  0     0  0
 45 37  2  0     0  0
 46 45  1  0     0  0
  9 10  2  0     0  0
 43 42  1  0     0  0
 46 44  2  0     0  0
  6  8  1  0     0  0
 21 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
9.09691001300806

><pIC50 value against TTDR01167>
7.34678748622466

$$$$

  CDK    9/16/09,9:45

 34 36  0  0  0  0  0  0  0  0999 V2000
   12.5370  -20.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0659  -21.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8739  -21.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9617  -20.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2051  -20.6107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6502  -21.2272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6758  -20.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960  -20.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099  -20.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1043  -19.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3845  -19.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6688  -19.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2523  -20.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5351  -19.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9659  -20.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6813  -20.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3948  -20.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1102  -20.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237  -20.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5391  -20.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526  -20.5113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5409  -21.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9680  -20.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7327  -22.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125  -22.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792  -23.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255  -22.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7588  -23.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255  -24.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126  -25.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368  -24.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663  -24.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2261  -25.6212    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.8234  -20.9381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0 
  5  6  2  0  0  0  0 
 16 17  1  0  0  0  0 
  6  2  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  2  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 22  2  0  0  0  0 
 11 12  2  0  0  0  0 
 21 23  1  0  0  0  0 
 12  7  1  0  0  0  0 
  2 24  1  0  0  0  0 
  4  7  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
  1 13  1  0  0  0  0 
 28 29  1  0  0  0  0 
  2  3  1  0  0  0  0 
 29 30  2  0  0  0  0 
  1 14  2  0  0  0  0 
 30 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 31 32  2  0  0  0  0 
 32 26  1  0  0  0  0 
 13 15  1  0  0  0  0 
 31 33  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 34  1  0  0  0  0 
 34  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.82681373158773

><pIC50 value against TTDR01167>
8.72124639904717

$$$$

          11280715252D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
   -2.3208    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8292    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    1.8708    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0333    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5958    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    1.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3917    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3208   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417    3.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5833    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -0.2042    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  7  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 21  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11 18  2  0     0  0
 12  5  1  0     0  0
 13  3  2  0     0  0
 14  8  2  0     0  0
 15  6  2  0     0  0
 16  9  1  0     0  0
 17  9  2  0     0  0
 18 17  1  0     0  0
 19 16  2  0     0  0
 20 11  1  0     0  0
 21 25  1  0     0  0
 22  6  1  0     0  0
 23 20  1  0     0  0
 24 20  2  0     0  0
 25 27  1  0     0  0
 26 22  1  0     0  0
 27 28  1  0     0  0
 28 26  1  0     0  0
 29 24  1  0     0  0
 30 23  2  0     0  0
 31 29  2  0     0  0
 10 12  2  0     0  0
 19 11  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.73754891026957

><pIC50 value against TTDR01167>
5.73754891026957

$$$$

  CDK    9/16/09,9:47

 21 21  0  0  0  0  0  0  0  0999 V2000
    6.8819  -13.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8807  -14.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5956  -14.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120  -14.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3091  -13.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938  -13.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1659  -14.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4518  -14.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0221  -13.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7381  -13.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0189  -12.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4510  -13.1716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1670  -13.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8799  -13.1662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1701  -14.4064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5959  -13.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3089  -13.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0249  -13.5706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7378  -13.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4538  -13.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7347  -12.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  9 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 10 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  5  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.12436006299583

><pIC50 value against TTDR01167>
5.7851561519523

$$$$

  SciTegic06141115222D

 18 18  0  0  0  0            999 V2000
    2.2707   -6.7279    0.0000 C   0  0
    2.2713   -5.9002    0.0000 C   0  0
    2.9886   -5.4818    0.0000 C   0  0
    2.9829   -4.6523    0.0000 C   0  0
    3.7002   -4.2340    0.0000 C   0  0
    3.6986   -3.4023    0.0000 C   0  0
    1.5534   -7.1462    0.0000 O   0  0
    2.9938   -7.1390    0.0000 N   0  0
    4.4158   -2.9840    0.0000 S   0  3
    5.1349   -3.3973    0.0000 C   0  0
    5.1407   -4.2268    0.0000 C   0  0
    5.8574   -4.6363    0.0000 C   0  0
    6.5747   -4.2180    0.0000 C   0  0
    6.5753   -3.3902    0.0000 C   0  0
    5.8523   -2.9791    0.0000 C   0  0
    2.9959   -7.9711    0.0000 O   0  0
    4.4133   -2.1582    0.0000 O   0  5
    7.2947   -4.6318    0.0000 Cl  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  7  2  0
  1  8  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
  9 10  1  0
  6  9  1  0
  8 16  1  0
  1  2  1  0
  9 17  1  0
 13 18  1  0
M  CHG  2   9   1  17  -1
M  END

><pIC50 value against TTDS00095>
5.92081875395237

><pIC50 value against TTDR01167>
5.92081875395237

$$$$

          11280715372D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
   -0.9125   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3958   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4333   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9875   -0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4708   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9875    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5083    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5083    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0333    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5458    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0333    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5458    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 17  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9  3  1  0     0  0
 10 11  1  0     0  0
 11 13  2  0     0  0
 12 10  1  0     0  0
 13  8  1  0     0  0
 14  7  2  0     0  0
 15  9  1  0     0  0
 16 12  1  0     0  0
 17 21  1  0     0  0
 18  6  1  0     0  0
 19 16  2  0     0  0
 20 16  1  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
 23 22  1  0     0  0
 24 20  2  0     0  0
 25 19  1  0     0  0
 26 24  1  0     0  0
 11 14  1  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.65757731917779

><pIC50 value against TTDR01167>
6.65757731917779

$$$$

          11280715532D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    6.6167    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3287    0.5125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0407    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0407    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3287    2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3287   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7564    2.1562    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4696    1.7416    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1853    2.1521    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9002    1.7383    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1894    2.9779    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6151    2.1501    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7546    0.5073    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6142   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6142   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8966   -1.9591    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8962   -2.7834    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6112   -3.1967    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3281   -2.7798    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3249   -1.9569    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
  5  6  2  0     0  0
 11 13  1  0     0  0
  4 14  2  0     0  0
  3  7  1  0     0  0
  7 15  1  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
  1  6  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.45593195564972

><pIC50 value against TTDR01167>
6.45593195564972

$$$$

  Mrv0541 04051115152D          

 21 21  0  0  0  0            999 V2000
   -4.0544   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7689   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7689    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544    1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -0.4221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110    0.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903   -1.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    0.4029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173   -0.7240    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    0.7049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  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 TTDS00095>
5.17392519729917

><pIC50 value against TTDR01167>
5.17392519729917

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    1.3727   -0.2912    0.0000 N   0  0
    4.2303   -0.2621    0.0000 C   0  0
    5.3909   -0.9276    0.0000 N   0  0
    0.6489   -3.1696    0.0000 C   0  0
    2.7995   -1.8885    0.0000 N   0  0
    2.0632    0.1248    0.0000 C   0  0
    1.3727   -2.6830    0.0000 N   0  0
   -0.0624   -1.9259    0.0000 N   0  0
    4.5673   -1.0150    0.0000 C   0  0
   -0.0749   -0.3120    0.0000 C   0  0
    2.7995   -2.7495    0.0000 C   0  0
    0.6281    0.1081    0.0000 C   0  0  2  0  0  0
    2.7828   -0.2787    0.0000 C   0  0  2  0  0  0
    5.5573   -0.1248    0.0000 C   0  0
    4.8460    0.2953    0.0000 C   0  0
   -0.0624   -2.7495    0.0000 C   0  0  2  0  0  0
   -0.0749   -1.1148    0.0000 C   0  0
    3.5066    0.1456    0.0000 C   0  0
    2.0882   -3.1696    0.0000 C   0  0  2  0  0  0
    0.6489   -3.9932    0.0000 O   0  0
   -0.7945    0.1081    0.0000 O   0  0
    2.0632    0.9484    0.0000 O   0  0
    3.5190   -3.1696    0.0000 O   0  0
    5.6571   -4.3968    0.0000 C   0  0
    5.6529   -5.2037    0.0000 O   0  0
    5.9441   -1.5516    0.0000 O   0  0
    0.6281    0.9484    0.0000 C   0  0  2  0  0  0
    6.3767   -3.9932    0.0000 C   0  0
   -0.7820   -1.5017    0.0000 C   0  0
    6.3642   -3.1863    0.0000 O   0  0
    6.2811    0.2953    0.0000 C   0  0
    4.8460    1.1189    0.0000 C   0  0
   -0.7820   -3.1489    0.0000 C   0  0
    2.0757   -3.9932    0.0000 C   0  0
    4.9458   -3.9932    0.0000 C   0  0
   -0.0956    1.3560    0.0000 C   0  0
    1.3394    1.3685    0.0000 C   0  0
    7.0672   -4.3718    0.0000 C   0  0
    5.9399   -2.3752    0.0000 C   0  0
    2.7995   -4.3968    0.0000 C   0  0
    4.2303   -4.3968    0.0000 C   0  0
   -1.4933   -1.9259    0.0000 C   0  0
    3.5190   -3.9932    0.0000 C   0  0
    6.2811    1.1189    0.0000 C   0  0
    5.5573    1.5432    0.0000 C   0  0
   -0.0956    2.1796    0.0000 C   0  0
   -1.4933   -2.7495    0.0000 C   0  0
    1.3103    0.5720    0.0000 H   0  0
    2.8345    0.5447    0.0000 H   0  0
   -0.0734   -3.5744    0.0000 H   0  0
    2.7741   -3.6280    0.0000 H   0  0
    0.6196    1.7734    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 35  1  0
 25 24  2  0
 26  3  1  0
 12 27  1  6
 28 24  1  0
 29  8  1  0
 30 28  1  0
 31 14  2  0
 32 15  2  0
 16 33  1  1
 19 34  1  6
 35 41  1  0
 36 27  1  0
 27 37  1  6
 38 28  1  0
 39 26  1  0
 40 34  1  0
 41 43  1  0
 42 29  1  0
 43 40  1  0
 44 45  2  0
 45 32  1  0
 46 36  1  0
 47 42  1  0
 14  3  1  0
  4  7  1  0
 33 47  1  0
 44 31  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 27 52  1  1
M  END

><pIC50 value against TTDS00095>
9.52287874528034

><pIC50 value against TTDR01167>
9.52287874528034

$$$$

          11280714502D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    3.2917   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8792   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6042   -4.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3167   -3.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8792   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 10  2  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10 16  1  0     0  0
 11 15  2  0     0  0
 12  4  2  0     0  0
 13  5  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 14  2  0     0  0
 17  9  1  0     0  0
 18  2  2  0     0  0
 19  4  1  0     0  0
 20 18  1  0     0  0
 21 20  2  0     0  0
 22 12  1  0     0  0
 23 19  2  0     0  0
 24 23  1  0     0  0
 21 12  1  0     0  0
  6 11  1  0     0  0
 22 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.08092190762393

><pIC50 value against TTDR01167>
6.08092190762393

$$$$

  CDK    9/16/09,10:4

 40 43  0  0  0  0  0  0  0  0999 V2000
   11.5730  -24.4524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2835  -24.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0009  -24.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2775  -23.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0070  -25.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7124  -24.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4299  -24.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1413  -24.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8588  -24.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5703  -24.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2877  -24.4114    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.9943  -24.8237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6992  -23.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8822  -25.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8918  -23.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8718  -23.1598    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1188  -24.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6147  -23.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0812  -22.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7923  -23.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3613  -22.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373  -22.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1434  -23.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5794  -24.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4019  -24.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2955  -25.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3014  -26.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5781  -25.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0190  -26.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3303  -27.1829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7737  -26.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9389  -25.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9230  -27.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1180  -27.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711  -28.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8278  -29.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6366  -29.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1802  -28.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2790  -29.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4710  -29.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  3  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 18 20  1  0  0  0  0 
 11 13  2  0  0  0  0 
  5 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 14  2  0  0  0  0 
 26 28  2  0  0  0  0 
  2  4  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 34  1  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 29  2  0  0  0  0 
  7  8  1  0  0  0  0 
 31 32  1  0  0  0  0 
 16 19  1  0  0  0  0 
 33 34  2  0  0  0  0 
 18 17  1  0  0  0  0 
 34 35  1  0  0  0  0 
 17 15  2  0  0  0  0 
 35 36  2  0  0  0  0 
  8  9  1  0  0  0  0 
 36 37  1  0  0  0  0 
  3  5  1  6  0  0  0 
 37 38  2  0  0  0  0 
 38 33  1  0  0  0  0 
 18 19  2  0  0  0  0 
 36 39  1  0  0  0  0 
  9 10  1  0  0  0  0 
 39 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.19382002601611

><pIC50 value against TTDR01167>
5.92081875395237

$$$$

          11280715292D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
   -0.3500    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2125    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    1.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3625    0.3250    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2083    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625    1.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9250   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9250    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9 16  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12  4  1  0     0  0
 13  9  1  0     0  0
 14  1  1  0     0  0
 15  5  2  0     0  0
 16 19  1  0     0  0
 17 10  2  0     0  0
 18 14  1  0     0  0
 19 21  1  0     0  0
 20 22  1  0     0  0
 21 20  1  0     0  0
 22 18  1  0     0  0
 23 15  1  0     0  0
 24 17  1  0     0  0
 10  5  1  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.09151498112135

><pIC50 value against TTDR01167>
6.04095860767891

$$$$

  Mrv0541 04051115152D          

 22 22  0  0  0  0            999 V2000
   -1.2827   -4.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -3.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -0.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827   -3.8222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.6028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    2.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    2.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607   -0.1097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8607   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -1.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -2.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -3.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752    0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    4.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    4.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
 18  2  2  0  0  0  0
 12  3  2  0  0  0  0
 18  4  1  0  0  0  0
  9  5  1  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  6  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END

><pIC50 value against TTDS00095>
9.82390874094432

><pIC50 value against TTDR01167>
9.88605664769316

$$$$

  CDK    9/16/09,10:7

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.5083  -14.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228  -14.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939  -14.0333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083  -15.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373  -14.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517  -14.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662  -14.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807  -14.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952  -14.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096  -14.0333    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096  -13.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241  -14.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228  -13.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373  -12.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517  -13.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794  -14.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345  -14.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485  -14.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489  -15.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294  -15.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816  -15.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616  -14.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598  -13.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733  -12.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889  -13.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867  -14.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727  -14.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373  -11.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985  -11.4848    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435  -10.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185  -10.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637  -11.4848    0.0000 C   0  0  0  0  0  0  0  0  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 
  2  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
  2 13  1  1  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 18 22  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3 16  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.65757731917779

><pIC50 value against TTDR01167>
6.95860731484177

$$$$

          11280715202D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4250   -0.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4250   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  2  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6 10  1  0     0  0
  7  9  2  0     0  0
  8  2  1  0     0  0
  9  8  1  0     0  0
 10  8  2  0     0  0
 11 15  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14  4  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 16  1  0     0  0
  3  7  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.92081875395237

><pIC50 value against TTDR01167>
5.92081875395237

$$$$

          11280715482D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    1.6542   -4.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1667   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3333   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7583   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0458   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -4.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8917   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6208   -3.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1250   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -7.6542    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  1  0     0  0
  7  5  2  0     0  0
  8  9  1  0     0  0
  9 13  2  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  3  2  0     0  0
 13 15  1  0     0  0
 14  8  2  0     0  0
 15 11  1  0     0  0
 16  8  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 23  1  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 16  1  0     0  0
 23 21  2  0     0  0
 24 20  1  0     0  0
 25 19  1  0     0  0
  5  4  1  0     0  0
 19 24  2  0     0  0
 18 15  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.32422165832592

><pIC50 value against TTDR01167>
6.32422165832592

$$$$

          11280715342D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -0.4208    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2708   -0.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2917    0.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2917   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    1.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8458   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -0.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1500   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0333   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3583   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1625   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833   -0.7792    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  8  2  0     0  0
  6 12  2  0     0  0
  7  1  1  0     0  0
  8 16  1  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15  4  1  0     0  0
 16 19  2  0     0  0
 17  3  1  0     0  0
 18 17  1  0     0  0
 19 23  1  0     0  0
 20 22  2  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23 18  2  0     0  0
 24  2  1  0     0  0
 25  2  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 11  6  1  0     0  0
 16 20  1  0     0  0
 27 26  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.68767451768487

><pIC50 value against TTDR01167>
6.68767451768487

$$$$

  SciTegic01161211252D

 27 29  0  0  0  0            999 V2000
   13.1548   -8.1857    0.0000 N   0  0
   13.1593   -6.8405    0.0000 N   0  0
   12.3661   -7.0930    0.0000 C   0  0
   12.3622   -7.9262    0.0000 C   0  0
   13.6446   -7.5125    0.0000 C   0  0
   14.4696   -7.5141    0.0000 C   0  0
   14.8789   -8.2303    0.0000 C   0  0
   15.7031   -8.2323    0.0000 C   0  0
   16.1179   -7.5181    0.0000 C   0  0
   15.7024   -6.8005    0.0000 C   0  0
   14.8795   -6.8020    0.0000 C   0  0
   16.1138   -6.0854    0.0000 C   0  0
   16.9388   -6.0841    0.0000 C   0  0
   17.3502   -5.3690    0.0000 C   0  0
   18.1752   -5.3678    0.0000 N   0  0
   16.9366   -4.6552    0.0000 O   0  0
   18.5888   -6.0816    0.0000 O   0  0
   11.6659   -6.6566    0.0000 C   0  0
   11.6484   -8.3404    0.0000 C   0  0
   13.5569   -8.9061    0.0000 C   0  0
   13.1336   -9.6143    0.0000 C   0  0
   12.3087   -9.6018    0.0000 C   0  0
   11.9101   -8.8802    0.0000 C   0  0
   11.0860   -8.8674    0.0000 C   0  0
   10.6619   -9.5761    0.0000 C   0  0
   11.0679  -10.2991    0.0000 C   0  0
   11.8907  -10.3084    0.0000 C   0  0
 12 13  2  0
  3  4  2  0
 13 14  1  0
  6  7  2  0
 14 15  1  0
  2  3  1  0
 14 16  2  0
  7  8  1  0
 15 17  1  0
  4  1  1  0
  3 18  1  0
  8  9  2  0
  4 19  1  0
  1  5  1  0
  1 20  1  0
  9 10  1  0
 20 21  1  0
  5  2  2  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 11  6  1  0
 23 24  1  0
 24 25  2  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  2  0
 27 22  1  0
M  END

><pIC50 value against TTDS00095>
8.10237290870956

><pIC50 value against TTDR01167>
7.20065945054642

$$$$

          11280714582D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    2.8500   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -3.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9167   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5917   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8125   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542   -3.4042    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  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16  2  1  0     0  0
 17 15  1  0     0  0
 18 14  2  0     0  0
 19 17  2  0     0  0
 20 13  1  0     0  0
 21 19  1  0     0  0
  2  4  1  0     0  0
 19 18  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.72124639904717

><pIC50 value against TTDR01167>
5.72124639904717

$$$$

  SciTegic10121214052D

 50 53  0  0  1  0            999 V2000
    1.8239   -0.3407    0.0000 N   0  0
    4.6780   -0.3116    0.0000 C   0  0
    5.8371   -0.9846    0.0000 N   0  0
    1.1134   -3.2156    0.0000 C   0  0
    3.2655   -1.9361    0.0000 N   0  0
    2.5301    0.0748    0.0000 C   0  0
    1.8239   -2.7461    0.0000 N   0  0
    0.3905   -1.9735    0.0000 N   0  0
    5.0145   -1.0636    0.0000 C   0  0
    0.3863   -0.3614    0.0000 C   0  0
    3.2655   -2.8084    0.0000 C   0  0
    1.1010    0.0581    0.0000 C   0  0  2  0  0  0
    3.2447   -0.3282    0.0000 C   0  0  2  0  0  0
    6.0074   -0.1787    0.0000 C   0  0
    5.2971    0.2243    0.0000 C   0  0
    0.3905   -2.7960    0.0000 C   0  0  2  0  0  0
    0.3905   -1.1633    0.0000 C   0  0
    3.9551    0.0955    0.0000 C   0  0
    2.5467   -3.2156    0.0000 C   0  0  2  0  0  0
    1.1010   -4.0382    0.0000 O   0  0
   -0.3365    0.0457    0.0000 O   0  0
    2.5176    0.8974    0.0000 O   0  0
    3.9758   -3.2156    0.0000 O   0  0
    6.3939   -1.5995    0.0000 O   0  0
    1.0885    0.8807    0.0000 C   0  0  2  0  0  0
   -0.3198   -1.5496    0.0000 C   0  0
    6.7303    0.2243    0.0000 C   0  0
    5.2971    1.0677    0.0000 C   0  0
   -0.3198   -3.2156    0.0000 C   0  0
    2.5467   -4.0382    0.0000 C   0  0
    0.3656    1.2837    0.0000 C   0  0
    1.8073    1.3045    0.0000 C   0  0
    6.3856   -2.4221    0.0000 C   0  0
    3.2572   -4.4537    0.0000 C   0  0
   -1.0303   -1.9735    0.0000 C   0  0
    6.8218   -4.0382    0.0000 C   0  0
    6.1113   -4.4537    0.0000 C   0  0
    3.9676   -4.0382    0.0000 C   0  0
    4.6780   -4.4537    0.0000 C   0  0
    5.4009   -4.0382    0.0000 C   0  0
    6.7303    1.0677    0.0000 C   0  0
    6.0074    1.4831    0.0000 C   0  0
    0.3614    2.1271    0.0000 C   0  0
   -1.0303   -2.7960    0.0000 C   0  0
    7.5198   -4.4412    0.0000 C   0  0
    1.7765    0.5317    0.0000 H   0  0
    3.2911    0.4955    0.0000 H   0  0
    0.3937   -3.6210    0.0000 H   0  0
    3.2354   -3.6698    0.0000 H   0  0
    1.0785    1.7056    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24  3  1  0
 12 25  1  6
 26  8  1  0
 27 14  2  0
 28 15  2  0
 16 29  1  1
 19 30  1  6
 31 25  1  0
 25 32  1  6
 33 24  1  0
 34 30  1  0
 35 26  1  0
 36 37  1  0
 37 40  1  0
 38 34  1  0
 39 38  1  0
 40 39  1  0
 41 42  2  0
 42 28  1  0
 43 31  1  0
 44 35  1  0
 45 36  1  0
 14  3  1  0
  4  7  1  0
 29 44  1  0
 41 27  1  0
 12 46  1  1
 13 47  1  1
 16 48  1  6
 19 49  1  1
 25 50  1  1
M  END

><pIC50 value against TTDS00095>
7.21467016498923

><pIC50 value against TTDR01167>
7.21467016498923

$$$$

          11280715302D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -3.9333   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -0.8667    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.1333   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5083   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -0.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6375    1.2083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6833    1.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3542   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5000   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3375    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3458   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4083   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7875   -1.7667    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 12  1  0     0  0
  5  8  2  0     0  0
  6  7  1  0     0  0
  7  9  2  0     0  0
  8  1  1  0     0  0
  9 17  1  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12 11  1  0     0  0
 13  4  1  0     0  0
 14  6  2  0     0  0
 15 26  1  0     0  0
 16  6  1  0     0  0
 17 22  2  0     0  0
 18 10  1  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 23 18  1  0     0  0
 24 18  2  0     0  0
 25 16  1  0     0  0
 26 20  1  0     0  0
 27 19  1  0     0  0
 28  5  1  0     0  0
 29  8  1  0     0  0
 30 31  1  0     0  0
 31 29  2  0     0  0
  2  5  1  0     0  0
 28 30  2  0     0  0
 27 15  1  0     0  0
 21 17  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8

><pIC50 value against TTDR01167>
8

$$$$

          11280715492D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
   11.0772  -18.1409    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3701  -17.7209    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6486  -18.1210    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9431  -17.6947    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2215  -18.0948    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5122  -17.6709    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7988  -17.7407    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0612  -18.9671    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7906  -18.0710    0.0000 S   0  0  0  0  0  0           0  0  0
    6.7784  -18.8950    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4838  -19.3212    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4694  -20.1413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7479  -20.5414    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0406  -20.1214    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0568  -19.2952    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7706  -19.3916    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7358  -21.3664    0.0000 Cl  0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  1  7  2  0     0  0
  1  8  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 10 15  2  0     0  0
  9 10  1  0     0  0
  6  9  1  0     0  0
  8 16  1  0     0  0
 13 17  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.79588001734407

><pIC50 value against TTDR01167>
5.79588001734407

$$$$

  CDK    9/16/09,9:47

 27 28  0  0  0  0  0  0  0  0999 V2000
   10.4009   -6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4039   -6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1114   -7.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8247   -6.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8260   -6.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1096   -5.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5441   -5.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2612   -6.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5369   -4.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2657   -6.9261    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9744   -7.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6842   -6.9248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9734   -8.1638    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6836   -6.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3919   -5.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853   -5.6893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9658   -5.2662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761   -4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870   -4.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900   -3.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9735   -2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2670   -3.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2647   -4.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9669   -1.9670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2520   -1.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1083   -4.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2593   -6.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  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 
  8 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  5  6  2  0  0  0  0 
 21 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 16 26  2  0  0  0  0 
 11 13  2  0  0  0  0 
 16 27  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.27572413039921

><pIC50 value against TTDR01167>
6.28483264215154

$$$$

  CDK    9/16/09,9:55

 16 16  0  0  0  0  0  0  0  0999 V2000
   21.7488    3.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5321    2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2220    1.9853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.8652    2.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5726    3.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8125    2.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1012    2.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8062    1.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3833    2.8625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5168    3.1598    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6895    1.7322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5750    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5748    1.2667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2896    2.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2891    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2888    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  2  0  0  0  0 
  3  4  1  0  0  0  0 
  7  9  1  0  0  0  0 
  4  5  2  0  0  0  0 
  7 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
  2  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 13 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 16  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.14874165128093

><pIC50 value against TTDR01167>
6.50863830616573

$$$$

  CDK    9/16/09,9:56

 63 66  0  0  0  0  0  0  0  0999 V2000
    4.9055  -21.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055  -22.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3390  -22.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3390  -21.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199  -21.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133  -25.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6277  -25.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3468  -25.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133  -24.4654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926  -23.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949  -24.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3473  -24.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0635  -24.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664  -23.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6195  -23.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024  -22.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741  -23.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830  -24.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880  -25.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987  -25.7074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605  -25.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7771  -24.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0582  -22.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8877  -23.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924  -24.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2021  -24.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9153  -24.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9214  -23.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2079  -22.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885  -23.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4836  -22.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2124  -21.9997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6273  -24.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9292  -21.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003  -21.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414  -22.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6349  -22.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3462  -23.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0639  -22.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0659  -22.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3539  -21.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4836  -24.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7747  -23.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8575  -24.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6637  -24.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0793  -23.5337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5297  -22.9185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9961  -25.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8162  -25.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1486  -25.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9687  -25.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3010  -26.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255  -26.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1212  -26.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4536  -27.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9659  -28.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2736  -27.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2982  -28.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6188  -20.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7685  -21.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536  -24.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0538  -21.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900  -21.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  1  1  0  0  0 
 30 31  1  6  0  0  0 
  7  8  1  0  0  0  0 
 29 32  1  1  0  0  0 
 10 16  1  1  0  0  0 
 27 33  1  1  0  0  0 
  8 12  1  0  0  0  0 
 32 34  1  0  0  0  0 
 10 17  1  0  0  0  0 
 32 35  1  0  0  0  0 
  3  4  1  0  0  0  0 
 34 36  1  0  0  0  0 
 11 18  1  6  0  0  0 
 36 37  2  0  0  0  0 
  4  5  1  0  0  0  0 
 37 38  1  0  0  0  0 
 18 19  1  0  0  0  0 
 38 39  2  0  0  0  0 
  9  6  1  0  0  0  0 
 39 40  1  0  0  0  0 
  6 20  2  0  0  0  0 
 40 41  2  0  0  0  0 
 41 36  1  0  0  0  0 
  7 53  1  1  0  0  0 
 25 42  1  6  0  0  0 
 43 44  2  0  0  0  0 
  9 11  1  0  0  0  0 
  8 21  1  6  0  0  0 
  2 10  1  0  0  0  0 
 13 22  1  6  0  0  0 
 10 11  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  2  0  0  0  0 
 47 43  1  0  0  0  0 
 39 43  1  0  0  0  0 
 14 23  1  1  0  0  0 
 45 48  1  0  0  0  0 
  1  2  1  0  0  0  0 
 48 49  1  0  0  0  0 
 14 24  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 22 25  1  0  0  0  0 
 51 52  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1  5  1  0  0  0  0 
 52 54  1  0  0  0  0 
 12 13  1  0  0  0  0 
 54 55  1  0  0  0  0 
 13 14  1  0  0  0  0 
 55 56  1  0  0  0  0 
 14  3  1  0  0  0  0 
 55 57  2  0  0  0  0 
  6  7  1  0  0  0  0 
 56 58  1  0  0  0  0 
 25 30  1  0  0  0  0 
  5 59  2  0  0  0  0 
 26 27  1  0  0  0  0 
 23 60  1  0  0  0  0 
 27 28  1  0  0  0  0 
 12 61  1  6  0  0  0 
 28 29  1  0  0  0  0 
  4 62  1  6  0  0  0 
 29 30  1  0  0  0  0 
  1 63  1  1  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.72124639904717

><pIC50 value against TTDR01167>
6.82827354634677

$$$$

          11280715202D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0375    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    1.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1500    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.5833   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4000   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  4  2  0     0  0
  8  4  1  0     0  0
  9 13  1  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14 17  1  0     0  0
 15 12  1  0     0  0
 16 15  1  0     0  0
 17 16  1  0     0  0
 18 10  2  0     0  0
 19 11  2  0     0  0
  6  5  2  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7

><pIC50 value against TTDR01167>
7

$$$$

          11280715252D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    3.6000   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8167   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2500   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9917   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3667   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0542    0.1833    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.9417   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7250   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4167   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6250    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -1.7792    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 18  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  5  2  0     0  0
 10  4  2  0     0  0
 11  6  1  0     0  0
 12 16  2  0     0  0
 13 12  1  0     0  0
 14 11  1  0     0  0
 15 11  2  0     0  0
 16 15  1  0     0  0
 17 14  2  0     0  0
 18 20  1  0     0  0
 19  4  1  0     0  0
 20 22  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
  7  8  2  0     0  0
 17 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.82390874094432

><pIC50 value against TTDR01167>
5.82390874094432

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    4.5792   -0.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2917   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2750   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1375    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8458   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9833   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917    0.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1500   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7083   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9833   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4125   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6875   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4083   -2.7542    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  5  1  0     0  0
  5 18  1  0     0  0
  6 13  2  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12 10  2  0     0  0
 13 11  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16  3  1  0     0  0
 17  2  2  0     0  0
 18 23  1  0     0  0
 19  7  2  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 16  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 22  1  0     0  0
 26 17  1  0     0  0
 27 20  1  0     0  0
 28 21  2  0     0  0
 29 26  2  0     0  0
 30 28  1  0     0  0
 19 29  1  0     0  0
  6 12  1  0     0  0
 30 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.69897000433602

><pIC50 value against TTDR01167>
5

$$$$

          11280715252D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    3.7500    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667    0.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4750   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250    0.5333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7292   -0.7625    0.0000 S   0  0  0  0  0  0           0  0  0
   10.8667    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5792    1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -0.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6500   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1875    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8375   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0417    1.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667    0.7875    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 12  1  0     0  0
  7  6  2  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12 24  1  0     0  0
 13  7  1  0     0  0
 14 10  1  0     0  0
 15  9  2  0     0  0
 16 12  2  0     0  0
 17 11  1  0     0  0
 18 11  2  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 18  1  0     0  0
 22 19  1  0     0  0
 23  9  1  0     0  0
 24 27  1  0     0  0
 25 22  1  0     0  0
 26 23  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 26  1  0     0  0
  8  3  2  0     0  0
 19 20  1  0     0  0
 13 14  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.52287874528034

><pIC50 value against TTDR01167>
7.52287874528034

$$$$

  CDK    9/16/09,9:45

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.1971  -30.6619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9912  -30.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0172  -29.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398  -29.3280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7311  -29.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7306  -29.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421  -29.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1584  -29.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1601  -28.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4394  -27.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7305  -28.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8766  -27.9577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5929  -28.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3094  -27.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5928  -29.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0256  -28.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7420  -27.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4584  -28.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1702  -27.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8866  -28.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6030  -27.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3192  -28.3744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6031  -27.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0357  -27.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106  -28.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2126  -28.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882  -27.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910  -27.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210  -27.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8537  -28.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505  -28.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225  -27.7521    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 14 16  1  0  0  0  0 
  3  4  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  1  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  3  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
  4 25  1  0  0  0  0 
  9 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  6  7  2  0  0  0  0 
 28 29  2  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
 13 15  2  0  0  0  0 
 29 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.28066871301627

><pIC50 value against TTDR01167>
8.13667713987954

$$$$

  CDK    9/16/09,9:55

 22 24  0  0  0  0  0  0  0  0999 V2000
   19.9816  -21.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7650  -22.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4550  -23.1482    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.0982  -22.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8057  -21.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0452  -23.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3338  -22.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0388  -23.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6158  -22.2708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7495  -21.9734    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9219  -23.4012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.8082  -23.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8987  -23.8612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7006  -24.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1109  -23.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5623  -22.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0361  -24.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5471  -25.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8818  -26.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7033  -26.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1889  -25.6173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8514  -24.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  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 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.65757731917779

><pIC50 value against TTDR01167>
6.07572071393812

$$$$

          11280715462D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    2.0042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5750    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8625   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750    1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3000   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 12  2  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13 10  1  0     0  0
 14 10  2  0     0  0
 15  8  1  0     0  0
 16  4  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 20  2  0     0  0
  5 11  1  0     0  0
 22 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.26760624017703

><pIC50 value against TTDR01167>
7.26760624017703

$$$$

          11280715442D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
   -2.6875    1.2958    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8208   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000   -0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0042    0.1208    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0000    1.6375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1000   -1.1875    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6708   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625    2.0625    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0292   -0.7042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6792    1.3833    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.5208   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3208    3.0333    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0708   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4292    0.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9792    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6625    1.9625    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5000    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875    1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9833    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6875    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  7  1  0     0  0
  5  9  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9 12  1  0     0  0
 10  1  1  0     0  0
 11  8  1  0     0  0
 12  6  1  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
  7 15  1  1     0  0
 16 29  1  0     0  0
 17  8  2  0     0  0
 18  9  2  0     0  0
 19 16  2  0     0  0
 20 16  1  0     0  0
 21  1  1  0     0  0
 22 15  1  0     0  0
 23 20  1  0     0  0
 10 24  1  6     0  0
 25 11  1  0     0  0
 26 11  1  0     0  0
 27 21  1  0     0  0
 12 28  1  1     0  0
 29 32  1  0     0  0
 30 22  1  0     0  0
 31 22  2  0     0  0
 32 34  1  0     0  0
 33 28  1  0     0  0
 34 33  1  0     0  0
 35 30  2  0     0  0
 36 31  1  0     0  0
 37 36  2  0     0  0
 24 27  1  0     0  0
 11  5  1  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDS00095>
9.39794000867204

><pIC50 value against TTDR01167>
7.39794000867204

$$$$

  CDK    9/16/09,10:4

 34 37  0  0  0  0  0  0  0  0999 V2000
   12.6486    0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6474    0.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3622   -0.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0787    0.0606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0758    0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3604    1.3003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7887    1.3064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5047    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5045    0.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   -0.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9336    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278    0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2120    1.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7906   -0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6392    1.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3567    0.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0681    1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7838    0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4948    1.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4892    2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7667    2.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0587    2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2001    2.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9340    1.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9372    2.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2235    2.5381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5082    2.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5110    1.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2253    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9181    2.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6290    2.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3470    2.1932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6219    3.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3541    1.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 10 11  2  0  0  0  0 
 20 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1 24  1  0  0  0  0 
 11 12  1  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  2  0  0  0  0 
 26 27  2  0  0  0  0 
 13  8  1  0  0  0  0 
 27 28  1  0  0  0  0 
  1  2  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  9 14  1  0  0  0  0 
 23 30  2  0  0  0  0 
  5  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 12 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  3  4  2  0  0  0  0 
 31 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 32 34  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.11350927482752

><pIC50 value against TTDR01167>
7.44369749923271

$$$$

  CDK    9/16/09,9:57

 36 39  0  0  0  0  0  0  0  0999 V2000
   -1.3927   -5.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -4.5362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   -4.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991   -5.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -5.6968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -5.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041   -4.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -4.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609   -5.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6685   -6.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485   -5.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -8.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -8.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249   -8.9297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -9.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046   -9.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983  -10.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807  -10.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320  -10.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -9.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189   -7.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531  -10.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801   -5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -5.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444   -5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -5.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -5.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -5.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -5.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -5.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   -6.5937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951   -6.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -7.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -7.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545   -6.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627  -11.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  5  1  1  0  0  0  0 
 13 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
  1 23  1  0  0  0  0 
  4  6  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 27  1  0  0  0  0 
  6  7  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 16  1  0  0  0  0 
 29 30  1  0  0  0  0 
 15 12  1  0  0  0  0 
 23 31  1  6  0  0  0 
  2  3  1  0  0  0  0 
 29 32  2  0  0  0  0 
  7  8  1  0  0  0  0 
 31 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  1  0  0  0  0 
  3  4  2  0  0  0  0 
 33 35  2  0  0  0  0 
 34 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
 22 36  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.56863623584101

><pIC50 value against TTDR01167>
6.46852108295774

$$$$

          11280715482D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   12.7542   -4.3167    0.0000 N   0  0  3  0  0  0           0  0  0
   12.2667   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2667   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4792   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4792   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5792   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5167   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5250   -5.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0542   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9917   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8125   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5750   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8125   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2250   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9875   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8167   -7.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2292   -7.1750    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  1  0     0  0
  7  5  2  0     0  0
  8  9  1  0     0  0
  9 13  2  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  3  2  0     0  0
 13 15  1  0     0  0
 14  8  2  0     0  0
 15 11  1  0     0  0
 16  8  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 23  1  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 16  1  0     0  0
 23 21  2  0     0  0
 24 20  1  0     0  0
 25 26  1  0     0  0
 26 19  1  0     0  0
  5  4  1  0     0  0
 19 24  2  0     0  0
 18 15  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.73048705578208

><pIC50 value against TTDR01167>
6.73048705578208

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -0.4958   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375    1.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4875    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7667   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2250    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000    1.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -0.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1917   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4 12  1  0     0  0
  5 11  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  1  2  0     0  0
 12 17  1  0     0  0
 13 14  1  0     0  0
 14  4  1  0     0  0
 15  2  1  0     0  0
 16  6  2  0     0  0
 17 19  1  0     0  0
 18  7  2  0     0  0
 19 15  1  0     0  0
 20 21  2  0     0  0
 21 18  1  0     0  0
  6  8  1  0     0  0
 20 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.18045606445813

><pIC50 value against TTDR01167>
6.18045606445813

$$$$

  SciTegic12011114592D

 27 28  0  0  0  0            999 V2000
    8.9069  -17.3708    0.0000 C   0  0
    8.9057  -18.1982    0.0000 C   0  0
    9.6206  -18.6110    0.0000 C   0  0
    9.6188  -16.9580    0.0000 C   0  0
    9.6204  -19.4360    0.0000 C   0  0
    8.9058  -19.8484    0.0000 C   0  0
    8.9056  -20.6734    0.0000 C   0  0
    8.1910  -21.0857    0.0000 C   0  0
    9.6200  -21.0860    0.0000 C   0  0
    8.1909  -18.6101    0.0000 O   0  0
    7.4768  -18.1970    0.0000 C   0  0
    6.7620  -18.6090    0.0000 C   0  0
    6.0479  -18.1959    0.0000 C   0  0
    5.3331  -18.6078    0.0000 C   0  0
   11.0471  -16.9520    0.0000 C   0  0
   10.3342  -17.3661    0.0000 C   0  0
   10.3364  -18.1860    0.0000 C   0  0
   11.0498  -18.5980    0.0000 O   0  0
   11.7627  -18.1838    0.0000 C   0  0
   11.7622  -17.3577    0.0000 C   0  0
   12.4779  -18.5951    0.0000 O   0  0
    4.6189  -18.1948    0.0000 C   0  0
    3.9041  -18.6067    0.0000 C   0  0
    3.1900  -18.1936    0.0000 C   0  0
    2.4752  -18.6056    0.0000 N   0  0
    3.1906  -17.3686    0.0000 O   0  0
    1.7610  -18.1925    0.0000 O   0  0
 12 13  1  0
  5  6  1  0
 13 14  1  0
 15 16  1  0
  3 17  2  0
  6  7  1  0
  1  2  2  0
  7  8  1  0
 16  4  2  0
  7  9  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  4  1  1  0
 19 21  2  0
  2 10  1  0
 14 22  1  0
 22 23  1  0
 10 11  1  0
 23 24  1  0
  3  5  1  0
 24 25  1  0
 11 12  1  0
 24 26  2  0
  2  3  1  0
 25 27  1  0
M  END

><pIC50 value against TTDS00095>
7.27794222866854

><pIC50 value against TTDR01167>
7.39826585173989

$$$$

          11280715322D 1   1.00000     0.00000     0

 44 47  0     1  0            999 V2000
    8.4250   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -2.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2042   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5292    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8542    0.7833    0.0000 N   0  0  3  0  0  0           0  0  0
   10.2500   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -1.0125    0.0000 C   0  0  1  0  0  0           0  0  0
   10.4125   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3917   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1667    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2167   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4250   -2.8167    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2167   -0.0250    0.0000 C   0  0  2  0  0  0           0  0  0
   12.6375    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8167    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7292    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2250   -1.8250    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7875   -2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7667   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   15.4667   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8667   -0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5875   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6292    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7667   -0.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6500   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1167   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0792    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4375    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8750   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7000   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2667    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6375   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2875   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7042    3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8750    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.3042    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 17  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  4  1  0     0  0
 14 17  1  6     0  0
 18 10  1  0     0  0
 19  1  2  0     0  0
 20  6  2  0     0  0
 21 33  1  0     0  0
 22  9  2  0     0  0
 23 12  2  0     0  0
 24 21  2  0     0  0
 25  5  1  0     0  0
  7 26  1  6     0  0
 27  2  1  0     0  0
 28 21  1  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 13 31  1  1     0  0
 18 32  1  6     0  0
 33 37  1  0     0  0
 34 26  1  0     0  0
 35 26  1  0     0  0
 36 25  1  0     0  0
 37 40  1  0     0  0
 38 32  1  0     0  0
 39 27  1  0     0  0
 40 38  1  0     0  0
 41 42  1  0     0  0
 42 30  2  0     0  0
 43 39  1  0     0  0
 44 34  1  0     0  0
 43 31  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 41 29  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDR01167>
7.82390874094432

$$$$

  CDK    9/16/09,10:4

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.5431  -14.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443  -15.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294  -15.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130  -15.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159  -14.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312  -13.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8337  -13.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029  -13.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869  -14.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740  -13.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838  -15.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596  -14.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472  -13.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498  -13.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709  -12.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803  -13.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625  -12.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791  -13.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915  -12.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080  -13.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873  -11.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204  -12.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369  -13.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389  -13.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546  -14.3307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680  -13.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1611  -13.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4448  -12.6802    0.0000 C   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 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 10  1  0  0  0  0 
  5  8  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 22  1  0  0  0  0 
  9 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 10 12  2  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.65757731917779

><pIC50 value against TTDR01167>
6

$$$$

          08180812482D 1   1.00000     0.00000     0

 17 16  0     0  0            999 V2000
    4.2183  -16.6571    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9255  -16.2323    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6470  -16.6324    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542  -16.2076    0.0000 S   0  0  0  0  0  0           0  0  0
    7.0757  -16.6077    0.0000 S   0  0  3  0  0  0           0  0  0
    7.7869  -17.0238    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4841  -15.8909    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6682  -17.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4967  -16.2569    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7861  -16.6808    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4838  -15.4321    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1910  -15.0113    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1801  -14.1899    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7513  -14.2072    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7606  -15.0348    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8890  -13.7679    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0322  -13.8028    0.0000 C   0  0  0  0  0  0           0  0  0
  1  9  1  0     0  0
  1  2  1  0     0  0
  9 10  2  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
 11 12  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  5  7  2  0     0  0
 11 15  1  0     0  0
 12 13  1  0     0  0
 14 15  1  0     0  0
  5  8  2  0     0  0
 13 16  1  0     0  0
 14 17  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.01772876696043

><pIC50 value against TTDR01167>
5.01772876696043

$$$$

  CDK    6/4/10,11:41

 29 32  0  0  0  0  0  0  0  0999 V2000
   -0.5639   -3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   -3.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479   -2.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -4.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623   -5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -5.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -4.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455   -1.8539    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -1.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -1.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -2.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701   -0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974   -0.6158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    0.6206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -0.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8508    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513    1.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651    0.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2869    1.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  2  0  0  0  0 
 12 15  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  2  2  0  0  0  0 
  7  8  2  0  0  0  0 
  3  4  2  0  0  0  0 
  8  9  1  0  0  0  0 
 12 19  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
  4 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
  5  6  2  0  0  0  0 
 26 27  2  0  0  0  0 
 11 13  2  0  0  0  0 
 26 28  1  0  0  0  0 
  5  3  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.60205999132796

><pIC50 value against TTDR01167>
7.18045606445813

$$$$

  CDK    9/16/09,9:47

 27 28  0  0  0  0  0  0  0  0999 V2000
   17.6859  -22.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2611  -23.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2599  -24.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9747  -24.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6912  -24.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6883  -23.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9729  -22.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4012  -22.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1172  -23.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3981  -22.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8302  -22.9174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.5462  -23.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2591  -22.9120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.5493  -24.1522    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.9751  -23.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6880  -22.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5465  -22.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5463  -22.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8321  -23.3420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1176  -22.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4032  -23.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6886  -22.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4007  -21.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3983  -20.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6808  -20.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9642  -20.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9700  -21.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  2  0  0  0  0 
  2  3  2  0  0  0  0 
 13 15  1  0  0  0  0 
  6  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  4  5  2  0  0  0  0 
  2 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
  8 10  2  0  0  0  0 
 19 20  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  1  1  0  0  0  0 
  3  4  1  0  0  0  0 
  1 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  2  0  0  0  0 
 24 25  2  0  0  0  0 
 12 13  1  0  0  0  0 
 25 26  1  0  0  0  0 
  7  2  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.48412615628832

><pIC50 value against TTDR01167>
6.70333480973847

$$$$

  SciTegic01161211213D

 21 21  0  0  0  0            999 V2000
    2.5783   -6.8661    0.0000 C   0  0
   -3.1402   -6.8862    0.0000 C   0  0
   -2.4238   -6.4728    0.0000 C   0  0
   -2.4266   -5.6423    0.0000 C   0  0
   -3.1420   -5.2331    0.0000 C   0  0
   -1.7078   -6.8826    0.0000 C   0  0
   -0.9948   -6.4674    0.0000 N   0  0
   -1.7046   -7.7076    0.0000 O   0  0
   -0.2788   -6.8772    0.0000 C   0  0
    0.4341   -6.4620    0.0000 C   0  0
    1.1501   -6.8718    0.0000 C   0  0
    1.8630   -6.4567    0.0000 C   0  0
   -3.8550   -6.4733    0.0000 C   0  0
   -3.8510   -5.6478    0.0000 C   0  0
    2.5814   -7.6911    0.0000 C   0  0
    3.2974   -8.1010    0.0000 N   0  0
    1.8684   -8.1063    0.0000 O   0  0
    3.3004   -8.9260    0.0000 O   0  0
   -4.5656   -5.2356    0.0000 N   0  0
   -4.5660   -4.4106    0.0000 C   0  0
   -5.2800   -5.6484    0.0000 C   0  0
 10 11  1  0
  2  3  2  0
 11 12  1  0
 12  1  1  0
  6  3  1  0
 13  2  1  0
  6  7  1  0
 13 14  2  0
  3  4  1  0
  1 15  1  0
  6  8  2  0
 15 16  1  0
 15 17  2  0
  7  9  1  0
 16 18  1  0
  4  5  2  0
 14 19  1  0
  9 10  1  0
 19 20  1  0
  5 14  1  0
 19 21  1  0
M  END

><pIC50 value against TTDS00095>
6.81815641205523

><pIC50 value against TTDR01167>
6.81815641205523

$$$$

  CDK    9/16/09,9:56

 75 79  0  0  0  0  0  0  0  0999 V2000
   -3.9278  -15.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134  -16.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943  -15.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278  -14.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485  -13.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462  -14.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938  -14.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776  -14.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747  -13.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936  -13.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922  -12.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356  -12.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386  -13.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291  -11.6690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041  -11.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756  -12.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444  -10.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330  -12.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216  -13.6302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2387  -13.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3670  -14.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581  -14.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531  -15.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424  -16.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805  -16.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2080  -14.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640  -14.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829  -12.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534  -13.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487  -14.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610  -14.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742  -14.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803  -13.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668  -13.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525  -13.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575  -12.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714  -12.4162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863  -14.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881  -12.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408  -11.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003  -12.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939  -13.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051  -13.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228  -13.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248  -12.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128  -12.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575  -15.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337  -13.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165  -14.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227  -14.6630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382  -13.9502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887  -13.3350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1551  -15.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9751  -15.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075  -16.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1277  -16.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4600  -17.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820  -16.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984  -17.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017  -18.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898  -18.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728  -18.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678  -17.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605  -18.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175  -17.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156  -16.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329  -18.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014  -19.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943  -19.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2801  -17.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1248  -18.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4571  -19.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 18  1  1  0  0  0 
 34 37  1  1  0  0  0 
  8  9  1  0  0  0  0 
 32 38  1  1  0  0  0 
 13 19  1  1  0  0  0 
 37 39  1  0  0  0  0 
  9 10  1  0  0  0  0 
 37 40  1  0  0  0  0 
  5 20  1  1  0  0  0 
 39 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
  5 21  1  0  0  0  0 
 42 43  1  0  0  0  0 
  1  2  1  0  0  0  0 
 43 44  2  0  0  0  0 
  6 22  1  6  0  0  0 
 44 45  1  0  0  0  0 
  4  6  1  0  0  0  0 
 45 46  2  0  0  0  0 
 46 41  1  0  0  0  0 
 22 23  1  0  0  0  0 
 30 47  1  6  0  0  0 
 48 49  2  0  0  0  0 
 13  5  1  0  0  0  0 
  1 24  2  0  0  0  0 
  2 66  1  1  0  0  0 
 10 11  1  0  0  0  0 
  3 25  1  6  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  2  0  0  0  0 
 52 48  1  0  0  0  0 
 44 48  1  0  0  0  0 
 12 13  1  0  0  0  0 
 50 53  1  0  0  0  0 
  7 26  1  6  0  0  0 
 53 54  1  0  0  0  0 
  5  6  1  0  0  0  0 
 54 55  1  0  0  0  0 
  8 27  1  6  0  0  0 
 55 56  1  0  0  0  0 
 12 14  1  0  0  0  0 
 56 57  1  0  0  0  0 
  9 28  1  1  0  0  0 
 25 58  1  0  0  0  0 
 58 59  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 29  1  0  0  0  0 
 14 15  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 58 63  1  0  0  0  0 
 59 60  1  0  0  0  0 
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 61 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
 15 11  1  0  0  0  0 
 62 64  1  1  0  0  0 
  3  7  1  0  0  0  0 
 60 65  1  0  0  0  0 
 11 16  1  6  0  0  0 
  4  1  1  0  0  0  0 
 65 67  1  0  0  0  0 
 14 17  1  0  0  0  0 
 60 68  1  1  0  0  0 
 30 35  1  0  0  0  0 
 61 69  1  6  0  0  0 
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 71 72  1  0  0  0  0 
 34 35  1  0  0  0  0 
 72 73  1  0  0  0  0 
  7  8  1  0  0  0  0 
 72 74  2  0  0  0  0 
 35 36  1  6  0  0  0 
 73 75  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.85698519974591

><pIC50 value against TTDR01167>
7.10790539730952

$$$$

  CDK    9/16/09,10:4

 38 40  0  0  0  0  0  0  0  0999 V2000
   12.7474   -8.8374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4578   -8.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1754   -8.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4519   -7.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1814   -9.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8869   -8.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6044   -8.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3159   -8.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0335   -8.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7449   -8.3891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4625   -8.7965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1692   -9.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8741   -8.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0570   -9.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0661   -8.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0461   -7.5448    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2931   -8.6471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4699  -10.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4759  -10.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7523   -9.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1934  -11.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1994  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4891  -12.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4947  -13.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2127  -13.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9266  -13.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9174  -12.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7889   -7.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2554   -7.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9663   -8.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5354   -7.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113   -7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3174   -8.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7535   -8.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5760   -8.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4927   -8.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601   -7.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004   -8.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  6  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  2  3  1  0  0  0  0 
 19 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  3  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
 11 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 11 14  2  0  0  0  0 
  2  4  2  0  0  0  0 
 28 29  2  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 30 31  2  0  0  0  0 
  7  8  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 16 29  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
 28 30  1  0  0  0  0 
 17 15  2  0  0  0  0 
 33 36  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 37  1  0  0  0  0 
  5 18  1  0  0  0  0 
 36 38  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.2839966563652

><pIC50 value against TTDR01167>
5.85387196432176

$$$$

  SciTegic01161211242D

 53 58  0  0  0  0            999 V2000
   -2.8116    0.1642    0.0000 N   0  0
   -2.0983    0.5766    0.0000 C   0  0  2  0  0  0
   -1.3850    0.1642    0.0000 C   0  0
   -2.0983    1.4016    0.0000 C   0  0
   -1.3850   -0.6608    0.0000 O   0  0
   -0.6717    0.5766    0.0000 N   0  0
    0.0459    0.1642    0.0000 C   0  0  1  0  0  0
    0.7591    0.5766    0.0000 C   0  0
    0.0459   -0.6608    0.0000 C   0  0
   -0.6717   -1.0733    0.0000 N   0  0
    0.7591   -1.0733    0.0000 O   0  0
    1.4725    0.1642    0.0000 C   0  0
    2.1900    0.5766    0.0000 C   0  0
    2.9033    0.1642    0.0000 C   0  0
    3.6166    0.5766    0.0000 C   0  0
    4.3300    0.1642    0.0000 C   0  0
    4.3300   -0.6608    0.0000 O   0  0
   -0.6717   -1.8983    0.0000 C   0  0  2  0  0  0
   -1.3850   -2.3107    0.0000 C   0  0
    0.0459   -2.3107    0.0000 C   0  0
    0.0459   -3.1357    0.0000 C   0  0
   -2.0983   -1.8983    0.0000 N   0  0
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   -2.8116   -2.3107    0.0000 C   0  0  1  0  0  0
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   -3.5291   -3.5482    0.0000 C   0  0
   -3.5291   -1.8983    0.0000 C   0  0
   -3.5291   -1.0733    0.0000 C   0  0
   -4.1826   -0.7102    0.0000 O   0  0
   -0.6706   -3.5467    0.0000 C   0  0
   -0.6711   -4.3709    0.0000 C   0  0
    0.0439   -4.7842    0.0000 C   0  0
    0.7576   -3.5445    0.0000 C   0  0
    0.7592   -4.3671    0.0000 C   0  0
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    2.1823   -4.3618    0.0000 C   0  0
    2.1766   -3.5360    0.0000 C   0  0
    1.4639   -3.1316    0.0000 C   0  0
    5.0518    0.5806    0.0000 O   0  0
   -4.4309   -4.5451    0.0000 N   0  0
   -3.6210   -4.3744    0.0000 C   0  0
   -2.8201    1.8183    0.0000 C   0  0
   -2.8172    2.6528    0.0000 C   0  0
   -3.5381    3.0694    0.0000 C   0  0
   -4.2609    2.6526    0.0000 C   0  0
   -4.2581    1.8150    0.0000 C   0  0
   -3.5367    1.4021    0.0000 C   0  0
   -4.8433   -3.8275    0.0000 C   0  0
   -4.2886   -3.2184    0.0000 C   0  0
   -4.5392   -2.4356    0.0000 C   0  0
   -5.3440   -2.2606    0.0000 C   0  0
   -5.8978   -2.8747    0.0000 C   0  0
   -5.6444   -3.6553    0.0000 C   0  0
 24 27  1  0
 13 14  1  0
 27 28  1  0
 28  1  1  0
  2  4  1  1
 28 29  2  0
 14 15  1  0
 21 30  2  0
  7  8  1  1
 30 31  1  0
 15 16  1  0
 31 32  2  0
 32 34  1  0
 33 21  1  0
 16 17  2  0
 33 34  1  0
  7  9  1  0
 34 35  2  0
 10 18  1  0
 35 36  1  0
  3  5  2  0
 36 37  2  0
 18 19  1  0
 37 38  1  0
 38 33  2  0
  9 10  1  0
 16 39  1  0
 26 49  1  0
 18 20  1  1
  2  3  1  0
 48 40  1  0
 40 41  1  0
 41 26  2  0
 20 21  1  0
  4 42  1  0
  9 11  2  0
 42 43  2  0
 19 22  1  0
 43 44  1  0
  3  6  1  0
 44 45  2  0
 19 23  2  0
 45 46  1  0
  8 12  1  0
 46 47  2  0
 47 42  1  0
 22 24  1  0
  1  2  1  0
 48 49  2  0
 24 25  1  1
 49 50  1  0
 12 13  1  0
 50 51  2  0
 25 26  1  0
 51 52  1  0
  6  7  1  0
 52 53  2  0
 53 48  1  0
M  END

><pIC50 value against TTDS00095>
6.33724216831843

><pIC50 value against TTDR01167>
5.09691001300806

$$$$

  SciTegic01161211252D

 29 32  0  0  0  0            999 V2000
   10.5446   -2.5575    0.0000 C   0  0
   10.1234   -3.2638    0.0000 C   0  0
   10.5297   -3.9809    0.0000 C   0  0
   11.3556   -3.9877    0.0000 C   0  0
   11.7735   -3.2715    0.0000 C   0  0
   11.3648   -2.5572    0.0000 C   0  0
   11.3979   -1.1287    0.0000 N   0  0
    9.1736   -0.0458    0.0000 C   0  0
    9.1724   -0.8732    0.0000 C   0  0
    9.8872   -1.2860    0.0000 C   0  0
    9.8854    0.3670    0.0000 C   0  0
   11.3921    0.2165    0.0000 N   0  0
   10.6008   -0.0422    0.0000 C   0  0
   10.6034   -0.8753    0.0000 C   0  0
   11.8825   -0.4517    0.0000 C   0  0
   12.7075   -0.4471    0.0000 C   0  0
   13.1223   -1.1601    0.0000 C   0  0
   13.9465   -1.1557    0.0000 C   0  0
   14.3558   -0.4384    0.0000 C   0  0
   13.9348    0.2761    0.0000 C   0  0
   13.1119    0.2682    0.0000 C   0  0
   14.3407    0.9943    0.0000 C   0  0
   15.1657    1.0019    0.0000 C   0  0
   15.5716    1.7201    0.0000 C   0  0
   16.3965    1.7277    0.0000 N   0  0
   15.1525    2.4308    0.0000 O   0  0
   16.8156    1.0171    0.0000 O   0  0
   11.7937   -1.8525    0.0000 C   0  0  2  0  0  0
   12.6185   -1.8716    0.0000 C   0  0
 14  7  1  0
  7 15  1  0
 15 12  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
  4  5  1  0
 17 18  1  0
  9 10  1  0
 18 19  2  0
 10 14  2  0
 19 20  1  0
  2  3  1  0
 20 21  2  0
 21 16  1  0
 13 11  2  0
 20 22  1  0
 11  8  1  0
 22 23  2  0
 13 14  1  0
 23 24  1  0
  5  6  2  0
 24 25  1  0
  6  1  1  0
 24 26  2  0
  1  2  2  0
 25 27  1  0
  3  4  2  0
  7 28  1  0
 28  6  1  0
 12 13  1  0
 28 29  1  6
M  END

><pIC50 value against TTDS00095>
7.60205999132796

><pIC50 value against TTDR01167>
7.39794000867204

$$$$

          11280715142D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    6.7000    0.6833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8625   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2875   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792    1.4833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1583    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125    1.5083    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0208   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9958   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8375    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7250   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9875   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 17  1  0     0  0
  8  9  1  0     0  0
  9 25  1  0     0  0
 10 16  1  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13  6  2  0     0  0
 14  9  2  0     0  0
 15 18  1  0     0  0
 16 12  2  0     0  0
 17 19  2  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20 11  1  0     0  0
 21  4  1  0     0  0
 22 10  1  0     0  0
 23  6  1  0     0  0
 24  5  2  0     0  0
 25 30  1  0     0  0
 26 11  2  0     0  0
 27 21  1  0     0  0
 28 22  1  0     0  0
 29 23  1  0     0  0
 30 32  1  0     0  0
 31 29  1  0     0  0
 32 31  1  0     0  0
 33 24  1  0     0  0
 34 33  2  0     0  0
 26 34  1  0     0  0
 15  7  2  0     0  0
 10  4  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDR01167>
5.52287874528034

$$$$

  CDK    6/4/10,11:42

 40 42  0  0  0  0  0  0  0  0999 V2000
   -4.7383   -3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1674   -1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   -2.1607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723   -2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261   -2.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380   -1.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818   -0.8862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -2.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547   -0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    0.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -0.7848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401    0.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009   -0.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    0.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    0.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812    0.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    0.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    1.7275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    1.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -2.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510   -2.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002   -3.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -2.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8483   -1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351    0.6771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4467   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4340   -4.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130   -5.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045   -4.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835   -5.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258   -4.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249   -3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 14  1  0  0  0  0 
  2 19  2  0  0  0  0 
 12 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 23  1  0  0  0  0 
  3  4  1  0  0  0  0 
 23 24  1  0  0  0  0 
  4 28  1  0  0  0  0 
 24 25  2  0  0  0  0 
 28  5  1  0  0  0  0 
 24 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5 40  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 29  1  0  0  0  0 
  8  9  1  0  0  0  0 
 28 30  2  0  0  0  0 
 29  1  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 15  1  0  0  0  0 
 14  2  1  0  0  0  0 
  5 31  1  1  0  0  0 
  7 11  2  0  0  0  0 
  3 32  1  6  0  0  0 
 15 33  1  1  0  0  0 
  1 34  1  0  0  0  0 
  8 12  1  1  0  0  0 
 34 35  1  0  0  0  0 
 10 13  2  0  0  0  0 
 35 36  1  0  0  0  0 
 14 15  1  0  0  0  0 
 36 37  1  0  0  0  0 
 15 16  1  0  0  0  0 
 37 38  1  0  0  0  0 
 16 17  1  0  0  0  0 
 38 39  1  0  0  0  0 
 17 18  1  0  0  0  0 
 39 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.04095860767891

><pIC50 value against TTDR01167>
6.48148606012211

$$$$

  CDK    9/16/09,9:55

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.7080    2.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913    2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1813    1.7105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8245    2.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716    1.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    2.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653    0.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423    2.5878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    2.8852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484    1.4574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5344    1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6249    0.9974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4268    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8370    1.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2885    2.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7622    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2770   -0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528   -0.5927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1977   -1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8651   -1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5327   -1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  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 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  9  1  0  0  0  0 
  4  5  2  0  0  0  0 
  7 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 18  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.00436480540245

><pIC50 value against TTDR01167>
6.76955107862173

$$$$

  CDK    9/16/09,9:49

 25 26  0  0  0  0  0  0  0  0999 V2000
   -2.8090  -17.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236  -17.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384  -17.7127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387  -16.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235  -16.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312  -17.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427  -16.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669  -16.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2806  -17.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641  -18.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412  -18.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352  -16.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104  -16.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932  -16.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181  -16.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217  -16.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466  -16.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502  -16.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564  -15.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750  -16.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786  -16.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035  -16.7012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574  -15.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6248  -17.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2745  -18.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  6  7  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  1  0  0  0  0 
  5  1  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  1  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 10 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.68402965454308

><pIC50 value against TTDR01167>
8.59516628338006

$$$$

  CDK    9/16/09,10:8

 40 44  0  0  0  0  0  0  0  0999 V2000
   -3.3780    0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957    1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906    1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794    1.9215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -0.1408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360    1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974    1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282    1.0916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109   -0.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334   -0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494   -0.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   -1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017   -1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -1.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -2.1881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -3.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -4.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -3.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954   -0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -4.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -4.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242    1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225    2.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1615    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6768    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 19  2  0  0  0  0 
  8  9  1  0  0  0  0 
 11 20  1  0  0  0  0 
  9  5  2  0  0  0  0 
 20 21  2  0  0  0  0 
  4 36  1  0  0  0  0 
 20 22  1  0  0  0  0 
  7 10  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
  1  2  2  0  0  0  0 
 10 11  1  6  0  0  0 
 24 25  1  0  0  0  0 
 25 27  1  0  0  0  0 
 26 23  1  0  0  0  0 
  3  5  1  0  0  0  0 
 10 12  1  0  0  0  0 
 26 27  2  0  0  0  0 
  5  6  1  0  0  0  0 
 27 28  1  0  0  0  0 
 12 13  1  0  0  0  0 
 28 29  2  0  0  0  0 
 35  1  1  0  0  0  0 
 29 30  1  0  0  0  0 
 13 14  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 32  1  0  0  0  0 
 14 15  1  0  0  0  0 
 30 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 35 36  1  0  0  0  0 
 16 17  1  0  0  0  0 
 36 37  2  0  0  0  0 
  6  7  1  0  0  0  0 
 37 38  1  0  0  0  0 
 17 18  1  0  0  0  0 
 38 39  2  0  0  0  0 
  7  8  2  0  0  0  0 
 39 40  1  0  0  0  0 
 40 35  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.52287874528034

><pIC50 value against TTDR01167>
6.92081875395237

$$$$

          11280715152D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    4.4542   -3.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -3.4292    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9375   -2.1875    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7375   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.0167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5250   -0.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -2.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6167   -7.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4542    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0292    0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0167   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292    1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4000   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -2.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7417   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  2  0     0  0
  3  9  1  6     0  0
 10 26  1  0     0  0
  4 11  1  1     0  0
 12  6  2  0     0  0
 13 17  1  0     0  0
 14 10  2  0     0  0
 15  6  1  0     0  0
 16 10  1  0     0  0
 17 20  2  0     0  0
 18  9  1  0     0  0
 19 21  2  0     0  0
 20 22  1  0     0  0
 21 18  1  0     0  0
 22 18  2  0     0  0
 23 16  1  0     0  0
  7 24  1  6     0  0
 25 11  1  0     0  0
 26 29  1  0     0  0
 27 35  1  0     0  0
 28 15  1  0     0  0
 29 33  1  0     0  0
 30 28  1  0     0  0
 31 25  1  0     0  0
 32 25  1  0     0  0
 33 30  1  0     0  0
 34 24  1  0     0  0
 35 36  1  0     0  0
 36 34  1  0     0  0
  7  4  1  0     0  0
 17 19  1  0     0  0
 27 13  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.42021640338319

><pIC50 value against TTDR01167>
7.42021640338319

$$$$

          11280715302D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
   -1.0833   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0292   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1875    0.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042   -0.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3792   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -0.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7417    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9958    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4875   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2625   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4000   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 13  2  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15 11  1  0     0  0
 16 11  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
  4 10  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.09691001300806

><pIC50 value against TTDR01167>
5.09691001300806

$$$$

  SciTegic01161211252D

 29 32  0  0  0  0            999 V2000
    2.2108  -26.5329    0.0000 C   0  0
    1.8124  -27.2522    0.0000 C   0  0
    2.2414  -27.9561    0.0000 C   0  0
    3.0671  -27.9365    0.0000 C   0  0
    3.4619  -27.2073    0.0000 C   0  0
    3.0306  -26.5065    0.0000 C   0  0
    1.7805  -25.8290    0.0000 N   0  0
   -0.4431  -24.7458    0.0000 C   0  0
   -0.4443  -25.5732    0.0000 C   0  0
    0.2706  -25.9860    0.0000 C   0  0
    0.2688  -24.3330    0.0000 C   0  0
    1.7755  -24.4835    0.0000 N   0  0
    0.9841  -24.7422    0.0000 C   0  0
    0.9867  -25.5753    0.0000 C   0  0
    2.2659  -25.1517    0.0000 C   0  0
    3.0909  -25.1471    0.0000 C   0  0
    3.5056  -25.8601    0.0000 C   0  0
    4.3298  -25.8557    0.0000 C   0  0
    4.7391  -25.1384    0.0000 C   0  0
    4.3181  -24.4239    0.0000 C   0  0
    3.4953  -24.4318    0.0000 C   0  0
    4.7240  -23.7057    0.0000 C   0  0
    5.5490  -23.6981    0.0000 C   0  0
    5.9549  -22.9799    0.0000 C   0  0
    6.7799  -22.9723    0.0000 N   0  0
    5.5358  -22.2692    0.0000 O   0  0
    7.1989  -23.6829    0.0000 O   0  0
    3.4976  -28.6402    0.0000 O   0  0
    3.1035  -29.3650    0.0000 C   0  0
 12 13  1  0
 14  7  1  0
  7 15  1  0
 15 12  2  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
  8  9  2  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
 10 14  2  0
 20 21  2  0
 21 16  1  0
  2  3  1  0
 20 22  1  0
 13 11  2  0
 22 23  2  0
 11  8  1  0
 23 24  1  0
 13 14  1  0
 24 25  1  0
  5  6  2  0
 24 26  2  0
  6  1  1  0
 25 27  1  0
  1  2  2  0
  4 28  1  0
  1  7  1  0
 28 29  1  0
M  END

><pIC50 value against TTDS00095>
7.39794000867204

><pIC50 value against TTDR01167>
7.20065945054642

$$$$

          11280715252D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    4.3292   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167   -2.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8125   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5292   -0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0292   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0625   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1292   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9875   -0.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -2.0500    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 10  1  0     0  0
  6  4  2  0     0  0
  7  5  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 21  1  0     0  0
 11  7  1  0     0  0
 12 18  1  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17 15  1  0     0  0
 18 16  2  0     0  0
 19 12  1  0     0  0
 20  6  1  0     0  0
 21 25  1  0     0  0
 22 19  1  0     0  0
 23 19  2  0     0  0
 24 20  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 22  2  0     0  0
 30 28  2  0     0  0
  3  6  1  0     0  0
 17 12  2  0     0  0
 29 30  1  0     0  0
 11 13  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.60205999132796

><pIC50 value against TTDR01167>
6.60205999132796

$$$$

          11280715152D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
   -1.7250   -1.2667    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4375   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0125   -1.6792    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.9458   -0.4667    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.1583   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0208   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375    0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9167   -2.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4167   -1.2667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0208   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3208    0.9083    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5250    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -4.9750    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  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  2  2  0     0  0
  4  9  1  6     0  0
 10  3  2  0     0  0
 11 20  1  0     0  0
  5 12  1  1     0  0
 13  7  2  0     0  0
 14 11  2  0     0  0
 15  7  1  0     0  0
 16 11  1  0     0  0
 17  9  1  0     0  0
 18 16  1  0     0  0
 19 12  1  0     0  0
 20 24  1  0     0  0
 21 15  1  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24 28  1  0     0  0
 25 21  1  0     0  0
 26 19  1  0     0  0
 27 19  1  0     0  0
 28 25  1  0     0  0
 29 23  2  0     0  0
 30 22  1  0     0  0
 31 29  1  0     0  0
  6  5  1  0     0  0
 30 31  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.00436480540245

><pIC50 value against TTDR01167>
7.00436480540245

$$$$

  CDK    9/16/09,9:47

 17 17  0  0  0  0  0  0  0  0999 V2000
   16.7611    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7599    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4747    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1912    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883    1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4729    1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0451    0.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3310    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9012    1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6172    1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8981    2.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3302    1.8867    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.0462    1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7591    1.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0493    0.6519    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.4751    1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1880    1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 10 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.86012091359876

><pIC50 value against TTDR01167>
6.34872198600186

$$$$

          11280715202D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
   -2.0833    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8000    1.0958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0833   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5125    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    1.1083    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.3708    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  4  1  0     0  0
  9  4  2  0     0  0
 10  6  1  0     0  0
 11 10  1  0     0  0
 12  8  2  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 12 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.20760831050175

><pIC50 value against TTDR01167>
5.20760831050175

$$$$

          11280715002D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
   -2.0208    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1125   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083    1.4708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9208   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    1.4708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5958    0.2333    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1167    0.2333    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8375    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.2333    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 13  1  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  5  1  0     0  0
  9  4  2  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 11  1  0     0  0
 13 15  1  0     0  0
 14 10  1  0     0  0
 15 18  1  0     0  0
 16 14  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
  8  6  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.28066871301627

><pIC50 value against TTDR01167>
6.28066871301627

$$$$

          08180812482D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   12.9940  -20.1304    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7085  -19.7179    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4230  -20.1304    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1375  -19.7179    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8520  -20.1304    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5665  -19.7179    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2809  -20.1304    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9954  -19.7179    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7100  -20.1304    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9954  -18.8929    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2796  -19.7179    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2828  -18.8918    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5692  -18.4794    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8537  -18.8919    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8564  -19.7212    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5706  -20.1300    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1401  -18.4804    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1405  -17.6543    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4262  -17.2429    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7113  -17.6564    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7151  -18.4857    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4298  -18.8934    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8007  -20.9501    0.0000 N   0  0  0  0  0  0           0  0  0
   19.6077  -21.1216    0.0000 N   0  0  0  0  0  0           0  0  0
   20.0202  -20.4071    0.0000 N   0  0  0  0  0  0           0  0  0
   19.4681  -19.7941    0.0000 N   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 13 14  2  0     0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  7  8  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  8 10  2  0     0  0
 19 20  2  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
  1 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 14 17  1  0     0  0
  9 23  1  0     0  0
  5  6  1  0     0  0
 11 12  2  0     0  0
  1  2  1  0     0  0
 12 13  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26  9  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.69897000433602

><pIC50 value against TTDR01167>
5.69897000433602

$$$$

  SciTegic01161211242D

 28 30  0  0  0  0            999 V2000
    0.8022   -3.6087    0.0000 S   0  0
    1.4463   -3.0942    0.0000 C   0  0
    1.1585   -2.3210    0.0000 C   0  0
    0.3317   -2.3581    0.0000 C   0  0
    0.1157   -3.1534    0.0000 C   0  0
    2.1594   -3.5091    0.0000 C   0  0
    2.1566   -4.3341    0.0000 O   0  0
    2.8752   -3.0989    0.0000 C   0  0
    3.5883   -3.5138    0.0000 F   0  0
    2.8779   -2.2739    0.0000 F   0  0
    3.5495   -2.6190    0.0000 F   0  0
   -0.6574   -3.4410    0.0000 C   0  0
   -1.3464   -2.9872    0.0000 O   0  0
   -1.9909   -3.5022    0.0000 N   0  0
   -1.7003   -4.2744    0.0000 C   0  0
   -0.8762   -4.2364    0.0000 N   0  0
   -2.1541   -4.9633    0.0000 C   0  0
   -2.9777   -4.9148    0.0000 S   0  0
   -3.4314   -5.6038    0.0000 C   0  0
   -3.6958   -4.5000    0.0000 O   0  0
   -2.7667   -4.1125    0.0000 O   0  0
   -4.2550   -5.5553    0.0000 C   0  0
   -4.6268   -4.8189    0.0000 C   0  0
   -5.4495   -4.7701    0.0000 C   0  0
   -5.9042   -5.4596    0.0000 C   0  0
   -5.5301   -6.1997    0.0000 C   0  0
   -4.7085   -6.2449    0.0000 C   0  0
   -6.7278   -5.4122    0.0000 F   0  0
  2  3  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
  5 12  1  0
  6  8  1  0
 15 17  1  0
  3  4  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  2  0
 18 20  2  0
  8 10  1  0
 18 21  2  0
  5  1  1  0
 19 22  1  0
  8 11  1  0
 22 23  2  0
 12 13  1  0
 23 24  1  0
  1  2  1  0
 24 25  2  0
  2  6  1  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  6  7  2  0
 25 28  1  0
M  END

><pIC50 value against TTDS00095>
5.18375870000822

><pIC50 value against TTDR01167>
6.15490195998574

$$$$

          11280715152D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
   -2.9458   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2333   -1.5542    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.6583   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3625   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3708   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    0.5875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6583   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5125   -0.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8000   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -1.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2375   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7750   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9625   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -4.8500    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  1  1  0     0  0
  5  2  1  0     0  0
  2  6  1  6     0  0
  7 18  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  4  2  0     0  0
 11  3  2  0     0  0
 12  5  2  0     0  0
 13  7  2  0     0  0
 14  5  1  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17 15  1  0     0  0
 18 22  1  0     0  0
 19 14  1  0     0  0
 20 16  2  0     0  0
 21 16  1  0     0  0
 22 24  1  0     0  0
 23 19  1  0     0  0
 24 23  1  0     0  0
 25 21  2  0     0  0
 26 20  1  0     0  0
 27 25  1  0     0  0
  8  9  1  0     0  0
 26 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.18045606445813

><pIC50 value against TTDR01167>
6.18045606445813

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
   -4.1827  -15.7315    0.0000 N   0  0
   -4.1782  -14.3863    0.0000 N   0  0
   -4.9714  -14.6388    0.0000 C   0  0
   -4.9753  -15.4720    0.0000 C   0  0
   -3.6929  -15.0583    0.0000 C   0  0
   -2.8679  -15.0600    0.0000 C   0  0
   -2.4586  -15.7761    0.0000 C   0  0
   -1.6344  -15.7781    0.0000 C   0  0
   -1.2196  -15.0640    0.0000 C   0  0
   -1.6351  -14.3463    0.0000 C   0  0
   -2.4580  -14.3478    0.0000 C   0  0
   -1.2237  -13.6312    0.0000 C   0  0
   -0.3987  -13.6299    0.0000 C   0  0
    0.0127  -12.9149    0.0000 C   0  0
    0.8377  -12.9136    0.0000 N   0  0
   -0.4009  -12.2010    0.0000 O   0  0
    1.2513  -13.6275    0.0000 O   0  0
   -5.6716  -14.2024    0.0000 C   0  0
   -5.6891  -15.8862    0.0000 C   0  0
   -3.7930  -16.4585    0.0000 C   0  0
   -4.2284  -17.1593    0.0000 C   0  0
   -6.4052  -15.4720    0.0000 C   0  0
   -7.1169  -15.8851    0.0000 C   0  0
   -7.1180  -16.7110    0.0000 C   0  0
   -6.3966  -17.1220    0.0000 C   0  0
   -5.6848  -16.7065    0.0000 C   0  0
   -3.8393  -17.8867    0.0000 C   0  0
   -4.2779  -18.5828    0.0000 C   0  0
   -3.8895  -19.3097    0.0000 C   0  0
   -3.0640  -19.3370    0.0000 C   0  0
   -2.6286  -18.6312    0.0000 C   0  0
   -3.0195  -17.9071    0.0000 C   0  0
  2  3  1  0
 14 16  2  0
  7  8  1  0
 15 17  1  0
  4  1  1  0
  3 18  1  0
  8  9  2  0
  4 19  1  0
  1  5  1  0
  1 20  1  0
  9 10  1  0
 21 20  1  0
  5  2  2  0
 19 22  2  0
 10 11  2  0
 22 23  1  0
 11  6  1  0
 23 24  2  0
 24 25  1  0
 10 12  1  0
 25 26  2  0
 26 19  1  0
  5  6  1  0
 21 27  1  0
 12 13  2  0
 27 28  2  0
  3  4  2  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  6  7  2  0
 30 31  1  0
 14 15  1  0
 31 32  2  0
 32 27  1  0
M  END

><pIC50 value against TTDS00095>
8.10237290870956

><pIC50 value against TTDR01167>
7.10237290870956

$$$$

  SciTegic01161211262D

 32 35  0  0  0  0            999 V2000
   -3.2452   -0.7940    0.0000 N   0  0
   -3.2407    0.5512    0.0000 N   0  0
   -4.0339    0.2987    0.0000 C   0  0
   -4.0378   -0.5345    0.0000 C   0  0
   -2.7554   -0.1208    0.0000 C   0  0
   -1.9304   -0.1225    0.0000 C   0  0
   -1.5211   -0.8386    0.0000 C   0  0
   -0.6969   -0.8406    0.0000 C   0  0
   -0.2821   -0.1265    0.0000 C   0  0
   -0.6976    0.5912    0.0000 C   0  0
   -1.5205    0.5897    0.0000 C   0  0
   -0.2862    1.3063    0.0000 C   0  0
    0.5388    1.3076    0.0000 C   0  0
    0.9502    2.0226    0.0000 C   0  0
    1.7752    2.0239    0.0000 N   0  0
    0.5366    2.7365    0.0000 O   0  0
    2.1888    1.3100    0.0000 O   0  0
   -4.7341    0.7351    0.0000 C   0  0
   -4.7516   -0.9487    0.0000 C   0  0
   -2.8555   -1.5210    0.0000 C   0  0  2  0  0  0
   -4.7062    1.5596    0.0000 C   0  0
   -3.9776    1.9426    0.0000 C   0  0
   -3.9494    2.7663    0.0000 C   0  0
   -4.6501    3.2035    0.0000 C   0  0
   -5.3806    2.8110    0.0000 C   0  0
   -5.4052    1.9885    0.0000 C   0  0
   -3.2911   -2.2224    0.0000 C   0  0
   -2.9048   -2.9472    0.0000 C   0  0
   -2.0801   -2.9775    0.0000 C   0  0
   -1.6431   -2.2767    0.0000 N   0  0
   -2.0309   -1.5456    0.0000 C   0  0
   -0.8186   -2.3055    0.0000 C   0  0
  2  3  1  0
 14 16  2  0
  7  8  1  0
 15 17  1  0
  4  1  1  0
  3 18  1  0
  8  9  2  0
  4 19  1  0
  1  5  1  0
 20  1  1  1
  9 10  1  0
 18 21  1  0
  5  2  2  0
 21 22  2  0
 10 11  2  0
 22 23  1  0
 11  6  1  0
 23 24  2  0
 24 25  1  0
 10 12  1  0
 25 26  2  0
 26 21  1  0
 20 27  1  0
  5  6  1  0
 12 13  2  0
  3  4  2  0
 13 14  1  0
  6  7  2  0
 20 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 14 15  1  0
 30 32  1  0
M  END

><pIC50 value against TTDS00095>
8.20065945054642

><pIC50 value against TTDR01167>
7.20065945054642

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    7.3792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8125   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9500   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.1875    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  1  1  0     0  0
  6  3  1  0     0  0
  7 20  1  0     0  0
  8  3  2  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 25  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16 17  1  0     0  0
 17 11  1  0     0  0
 18  6  1  0     0  0
 19  8  1  0     0  0
 20 21  1  0     0  0
 21 24  1  0     0  0
 22 19  2  0     0  0
 23 13  1  0     0  0
 24 14  2  0     0  0
 25 16  1  0     0  0
 26 29  2  0     0  0
 27 16  2  0     0  0
 28 19  1  0     0  0
 29 27  1  0     0  0
 23 21  2  0     0  0
 22 15  1  0     0  0
 12 26  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.55284196865778

><pIC50 value against TTDR01167>
5.55284196865778

$$$$

          11280715462D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    5.1000   -0.9625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3875   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    0.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9500    1.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667    0.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6750   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 11  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  4  2  0     0  0
 11 10  1  0     0  0
 12  9  2  0     0  0
 13  8  1  0     0  0
 14  2  1  0     0  0
 15  1  1  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 16  1  0     0  0
 20 16  2  0     0  0
 21 19  2  0     0  0
 22 20  1  0     0  0
 23 22  2  0     0  0
  5 12  1  0     0  0
 23 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.2839966563652

><pIC50 value against TTDR01167>
6.2839966563652

$$$$

  SciTegic01161211252D

 24 26  0  0  0  0            999 V2000
    7.4194    2.0167    0.0000 C   0  0
    7.4182    1.1893    0.0000 C   0  0
    8.1331    0.7765    0.0000 C   0  0
    8.1313    2.4295    0.0000 C   0  0
    9.6380    2.2790    0.0000 N   0  0
    8.8466    2.0203    0.0000 C   0  0
    8.8492    1.1872    0.0000 C   0  0
    9.6437    0.9338    0.0000 N   0  0
   10.1284    1.6108    0.0000 C   0  0
   10.9534    1.6154    0.0000 C   0  0
   11.3681    0.9024    0.0000 C   0  0
   12.1923    0.9068    0.0000 C   0  0
   12.6016    1.6241    0.0000 C   0  0
   12.1806    2.3386    0.0000 C   0  0
   11.3578    2.3307    0.0000 C   0  0
   12.5865    3.0568    0.0000 C   0  0
   13.4115    3.0644    0.0000 C   0  0
   13.8174    3.7826    0.0000 C   0  0
   14.6424    3.7902    0.0000 N   0  0
   13.3983    4.4984    0.0000 O   0  0
   15.0614    3.0796    0.0000 O   0  0
   10.0309    0.2053    0.0000 C   0  0
    9.5935   -0.4943    0.0000 C   0  0
   10.8554    0.1763    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  7  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  6  4  2  0
 14 16  1  0
  5  6  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  2  0
 18 20  2  0
  4  1  1  0
 19 21  1  0
  9 10  1  0
  8 22  1  0
  6  7  1  0
 22 23  1  0
 10 11  2  0
 22 24  1  0
M  END

><pIC50 value against TTDS00095>
7.10237290870956

><pIC50 value against TTDR01167>
7

$$$$

  CDK    9/16/09,9:47

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.1614  -22.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743  -21.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903  -22.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712  -21.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032  -21.8982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192  -22.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321  -21.8928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223  -23.1330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4482  -22.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513  -23.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914  -21.9896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412  -22.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259  -23.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803  -23.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583  -22.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592  -21.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724  -22.6049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873  -22.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0013  -22.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146  -22.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4281  -22.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277  -23.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078  -23.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972  -23.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7041  -24.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1489  -22.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14  1  2  0  0  0  0 
  2  4  2  0  0  0  0 
 12 15  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
  7  9  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  1 11  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  6  7  1  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 21 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.23136189875239

><pIC50 value against TTDR01167>
6.40230481407449

$$$$

  SciTegic02021212262D

 26 27  0  0  0  0            999 V2000
    3.6283    1.2552    0.0000 C   0  0
    2.9138    0.8427    0.0000 C   0  0
    2.1993    1.2552    0.0000 C   0  0
    3.6283    2.0802    0.0000 O   0  0
    4.3428    0.8427    0.0000 N   0  0
    4.9261    1.4261    0.0000 O   0  0
   -1.2136    0.4302    0.0000 C   0  0
   -0.7287    1.0977    0.0000 N   0  0
    0.0559    0.8427    0.0000 C   0  0
    0.0559    0.0177    0.0000 C   0  0
   -0.7287   -0.2372    0.0000 N   0  0
    0.7704    1.2552    0.0000 C   0  0
    1.4849    0.8427    0.0000 C   0  0
    1.4849    0.0177    0.0000 C   0  0
    0.7704   -0.3948    0.0000 C   0  0
   -2.0386    0.4302    0.0000 C   0  0
   -2.4511    1.1447    0.0000 C   0  0
   -3.2761    1.1447    0.0000 C   0  0
   -3.6886    1.8592    0.0000 C   0  0
   -4.5136    1.8592    0.0000 C   0  0
   -4.9261    2.5736    0.0000 C   0  0
   -0.9836   -1.0218    0.0000 C   0  0
   -1.7906   -1.1934    0.0000 C   0  0
   -2.0041   -1.9903    0.0000 N   0  0
   -2.8010   -2.2038    0.0000 C   0  0
   -1.4208   -2.5736    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 12  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  7 16  1  0
 22 23  1  0
 24 25  1  0
 24 26  1  0
 23 24  1  0
 11 22  1  0
  3 13  1  0
M  END

><pIC50 value against TTDS00095>
7.72124639904717

><pIC50 value against TTDR01167>
6.52287874528034

$$$$

  CDK    9/16/09,9:49

 32 33  0  0  0  0  0  0  0  0999 V2000
    0.1077   -1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -2.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -1.8169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502   -0.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474   -2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   -0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063   -0.9527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2348   -0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632   -0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    0.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202   -0.8054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7740    0.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5414   -1.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -2.8321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932   -3.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5974   -2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4182   -3.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458   -3.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183   -4.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154   -2.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  1  0  0  0  0 
  5  1  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  1  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 10 25  1  0  0  0  0 
  4 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 28  2  0  0  0  0 
  6  7  2  0  0  0  0 
 27 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 29 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7

><pIC50 value against TTDR01167>
11.698970004336

$$$$

          11280715092D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    2.9667   -0.7417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6792   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2500   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5375   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3875    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792    1.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5375   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000    0.0958    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6750    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -2.3750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1042   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8125    0.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9625    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500    0.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2500   -0.7375    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  1  2  0     0  0
  5  1  2  0     0  0
  6 12  1  0     0  0
  7  6  2  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12 24  1  0     0  0
 13 16  1  0     0  0
 14 22  2  0     0  0
 15 14  1  0     0  0
 16  9  2  0     0  0
 17  8  1  0     0  0
 18 13  1  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21 19  2  0     0  0
 22 20  1  0     0  0
 23 11  1  0     0  0
 24 25  1  0     0  0
 25 15  1  0     0  0
 26 25  1  0     0  0
 13 17  2  0     0  0
 14 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.93181413825384

><pIC50 value against TTDR01167>
5.93181413825384

$$$$

  CDK    9/16/09,9:45

 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.6581  -10.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1289  -12.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3211  -11.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331  -11.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897  -10.6781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5446  -11.2947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190  -10.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990  -11.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851  -10.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907   -9.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105   -9.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261   -9.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573  -11.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -9.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708  -10.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861  -10.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996  -10.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150  -10.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285  -10.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437  -10.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572  -10.5786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456  -11.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725  -10.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624   -9.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521   -9.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242   -8.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5099   -8.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235   -8.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9482   -9.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716  -11.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0 
  3  4  2  0  0  0  0 
 13 15  1  0  0  0  0 
  4  5  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  2  2  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  2  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 22  2  0  0  0  0 
 11 12  2  0  0  0  0 
 21 23  1  0  0  0  0 
 12  7  1  0  0  0  0 
  5 24  1  0  0  0  0 
  4  7  1  0  0  0  0 
 24 25  2  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 
  1 13  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 30  1  0  0  0  0 
 30  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.47625353318844

><pIC50 value against TTDR01167>
8.1249387366083

$$$$

  SciTegic01161211242D

 20 21  0  0  0  0            999 V2000
   -0.8436  -12.9545    0.0000 S   0  0
   -0.1996  -12.4400    0.0000 C   0  0
   -0.4874  -11.6668    0.0000 C   0  0
   -1.3141  -11.7040    0.0000 C   0  0
   -1.5302  -12.4993    0.0000 C   0  0
    0.5135  -12.8549    0.0000 C   0  0
    0.5108  -13.6799    0.0000 O   0  0
    1.2294  -12.4448    0.0000 C   0  0
    1.9425  -12.8597    0.0000 F   0  0
    1.2321  -11.6198    0.0000 F   0  0
    1.9036  -11.9648    0.0000 F   0  0
   -2.2468  -12.9065    0.0000 C   0  0
   -2.9551  -12.4860    0.0000 C   0  0
   -3.6718  -12.8931    0.0000 C   0  0
   -3.6777  -13.7190    0.0000 C   0  0
   -2.9609  -14.1360    0.0000 C   0  0
   -2.2471  -13.7265    0.0000 C   0  0
   -4.3943  -14.1277    0.0000 C   0  0
   -5.1066  -13.7115    0.0000 O   0  0
   -4.3986  -14.9527    0.0000 O   0  0
  8 10  1  0
  5  1  1  0
  8 11  1  0
  1  2  1  0
  5 12  1  0
  2  6  1  0
 12 13  2  0
 13 14  1  0
  6  7  2  0
 14 15  2  0
  2  3  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 17 12  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  2  0
 18 20  2  0
M  END

><pIC50 value against TTDS00095>
5.60205999132796

><pIC50 value against TTDR01167>
7.56863623584101

$$$$

  CDK    9/16/09,9:55

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.6404   -8.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4238   -9.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137   -9.5814    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568   -9.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4643   -8.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -9.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6978  -10.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750   -8.7042    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085   -8.4068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811   -9.8344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667   -9.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5571  -10.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3589  -10.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7691   -9.7551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2206   -9.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6943  -11.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2850  -11.9318    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8369  -12.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5907  -12.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5046  -11.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0 
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  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 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3  4  1  0  0  0  0 
  7  9  1  0  0  0  0 
  4  5  2  0  0  0  0 
  7 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 17  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.53760200210104

><pIC50 value against TTDR01167>
6.17392519729917

$$$$

  SciTegic01161211252D

 29 32  0  0  0  0            999 V2000
   12.0861   -9.2208    0.0000 C   0  0
   12.0849  -10.0482    0.0000 C   0  0
   12.7997  -10.4610    0.0000 C   0  0
   12.7979   -8.8080    0.0000 C   0  0
   14.3046   -8.9585    0.0000 N   0  0
   13.5133   -9.2172    0.0000 C   0  0
   13.5159  -10.0503    0.0000 C   0  0
   14.3102  -10.3038    0.0000 N   0  0
   14.7950   -9.6267    0.0000 C   0  0
   15.6200   -9.6221    0.0000 C   0  0
   16.0348  -10.3351    0.0000 C   0  0
   16.8590  -10.3307    0.0000 C   0  0
   17.2683   -9.6134    0.0000 C   0  0
   16.8473   -8.8989    0.0000 C   0  0
   16.0244   -8.9068    0.0000 C   0  0
   17.2532   -8.1807    0.0000 C   0  0
   18.0782   -8.1731    0.0000 C   0  0
   18.4841   -7.4549    0.0000 C   0  0
   19.3090   -7.4473    0.0000 N   0  0
   18.0650   -6.7442    0.0000 O   0  0
   19.7281   -8.1579    0.0000 O   0  0
   14.6625  -11.0498    0.0000 C   0  0
   14.2364  -11.7559    0.0000 C   0  0
   14.6350  -12.4782    0.0000 N   0  0
   14.2053  -13.1797    0.0000 C   0  0
   14.6004  -13.8998    0.0000 C   0  0
   15.4255  -13.9201    0.0000 C   0  0
   15.8540  -13.2139    0.0000 C   0  0
   15.4574  -12.4875    0.0000 C   0  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  6  4  2  0
 14 16  1  0
  5  6  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  2  0
 18 20  2  0
  4  1  1  0
 19 21  1  0
  9 10  1  0
  8 22  1  0
  6  7  1  0
 22 23  1  0
 10 11  2  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  7  2  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END

><pIC50 value against TTDS00095>
8

><pIC50 value against TTDR01167>
7.39794000867204

$$$$

          11280715342D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.2000    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125    0.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5167   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2000    2.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292    0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3667    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9417    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6250    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11 14  1  0     0  0
 12  2  1  0     0  0
 13 12  1  0     0  0
 14 18  2  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19  7  2  0     0  0
 20  6  2  0     0  0
 21 22  2  0     0  0
 22 20  1  0     0  0
 19 21  1  0     0  0
 15 11  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.02612893788578

><pIC50 value against TTDR01167>
6.02612893788578

$$$$

  SciTegic04151115542D

 36 40  0  0  0  0            999 V2000
   11.5652  -20.1791    0.0000 C   0  0
   11.5641  -21.0065    0.0000 C   0  0
   12.2789  -21.4194    0.0000 C   0  0
   12.2771  -19.7664    0.0000 C   0  0
   12.9925  -20.1755    0.0000 C   0  0
   12.9932  -21.0023    0.0000 C   0  0
   13.7085  -21.4133    0.0000 N   0  0
   14.4236  -20.9985    0.0000 C   0  0
   14.4188  -20.1686    0.0000 N   0  0
   13.7029  -19.7613    0.0000 C   0  0
   13.6985  -18.9364    0.0000 N   0  0
   14.4108  -18.5201    0.0000 C   0  0
   15.1228  -18.9322    0.0000 C   0  0
   15.8346  -18.5166    0.0000 C   0  0
   15.8307  -17.6907    0.0000 C   0  0
   15.1090  -17.2822    0.0000 C   0  0
   14.4002  -17.7002    0.0000 C   0  0
   16.5511  -18.9256    0.0000 Cl  0  0
   16.5424  -17.2735    0.0000 O   0  0
   17.2596  -17.6812    0.0000 C   0  0
   17.9713  -17.2640    0.0000 C   0  0
   18.6865  -17.6744    0.0000 C   0  0
   19.3978  -17.2579    0.0000 C   0  0
   19.3927  -16.4320    0.0000 C   0  0
   18.6705  -16.0244    0.0000 C   0  0
   17.9622  -16.4433    0.0000 C   0  0
   20.1147  -17.6660    0.0000 F   0  0
   10.9001  -19.6904    0.0000 C   0  0
   10.9012  -18.8654    0.0000 C   0  0
   10.1169  -18.6095    0.0000 C   0  0
    9.6311  -19.2763    0.0000 C   0  0
   10.1152  -19.9444    0.0000 S   0  0
    8.8061  -19.2753    0.0000 C   0  0
    8.3945  -18.5603    0.0000 O   0  0
    8.3927  -19.9892    0.0000 N   0  0
    7.5677  -19.9881    0.0000 O   0  0
 17 12  1  0
  5  4  2  0
 14 18  1  0
  8  9  1  0
 15 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
  5  6  1  0
 23 27  1  0
 31 32  1  0
 12 13  2  0
  3  6  2  0
 29 30  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 28 29  2  0
 30 31  2  0
 32 28  1  0
  1 28  1  0
  1  2  2  0
 31 33  1  0
 15 16  1  0
 33 34  2  0
  7  8  2  0
 33 35  1  0
 16 17  2  0
 35 36  1  0
M  END

><pIC50 value against TTDS00095>
6.0268721464003

><pIC50 value against TTDR01167>
7.30102999566398

$$$$

  SciTegic04151115542D

 33 35  0  0  0  0            999 V2000
   -3.8723  -12.4375    0.0000 C   0  0
   -3.8734  -13.2648    0.0000 C   0  0
   -3.1586  -13.6777    0.0000 C   0  0
   -2.4422  -13.2644    0.0000 C   0  0
   -2.4450  -12.4338    0.0000 C   0  0
   -3.1604  -12.0247    0.0000 C   0  0
   -4.5868  -12.0251    0.0000 O   0  0
   -4.5870  -11.2001    0.0000 C   0  0
   -1.7321  -12.0186    0.0000 C   0  0
   -1.0161  -12.4284    0.0000 C   0  0
   -1.0130  -13.2534    0.0000 C   0  0
   -0.2970  -13.6632    0.0000 O   0  0
   -3.1588  -14.5027    0.0000 C   0  0
   -2.4444  -14.9154    0.0000 O   0  0
   -2.4446  -15.7404    0.0000 C   0  0
   -3.1596  -16.1484    0.0000 C   0  0
   -3.1602  -16.9726    0.0000 C   0  0
   -2.4453  -17.3861    0.0000 C   0  0
   -1.7283  -16.9693    0.0000 C   0  0
   -1.7313  -16.1465    0.0000 C   0  0
   -1.0188  -15.7305    0.0000 N   0  0
   -1.0228  -14.9055    0.0000 C   0  0
   -0.3104  -14.4896    0.0000 C   0  0  1  0  0  0
   -1.7393  -14.4965    0.0000 O   0  0
    0.4017  -14.9061    0.0000 C   0  0
    1.1186  -14.4977    0.0000 C   0  0
    1.8307  -14.9143    0.0000 C   0  0
    2.5475  -14.5059    0.0000 C   0  0
    3.2596  -14.9224    0.0000 C   0  0
    3.9764  -14.5140    0.0000 C   0  0
    4.6885  -14.9305    0.0000 N   0  0
    3.9811  -13.6890    0.0000 O   0  0
    5.4053  -14.5221    0.0000 O   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  5  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 23 25  1  6
 12 23  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
  3 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  2  0
  3  4  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00095>
7.1073489661227

><pIC50 value against TTDR01167>
7.99139982823808

$$$$

  CDK    9/16/09,9:45

 32 34  0  0  0  0  0  0  0  0999 V2000
   11.6410  -13.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1706  -15.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9784  -15.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0662  -14.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097  -13.8703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550  -14.4868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7802  -13.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5002  -14.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2139  -13.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083  -12.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4886  -12.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7731  -12.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349  -15.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3253  -16.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890  -17.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4752  -18.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981  -17.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6327  -17.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1447  -16.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3561  -14.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6391  -12.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0695  -13.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7848  -14.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4981  -13.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2134  -14.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9268  -13.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6420  -14.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3554  -13.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6439  -15.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0707  -14.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7850  -18.6260    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9274  -14.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  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  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  1 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1 21  2  0  0  0  0 
  3  4  2  0  0  0  0 
 20 22  1  0  0  0  0 
  4  5  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
  6  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
  7  8  2  0  0  0  0 
 25 26  1  0  0  0  0 
  8  9  1  0  0  0  0 
 26 27  1  0  0  0  0 
  9 10  2  0  0  0  0 
 27 28  1  0  0  0  0 
 10 11  1  0  0  0  0 
 27 29  2  0  0  0  0 
 11 12  2  0  0  0  0 
 28 30  1  0  0  0  0 
 12  7  1  0  0  0  0 
 17 31  1  0  0  0  0 
  4  7  1  0  0  0  0 
  9 32  1  0  0  0  0 
 32  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.75448733218585

><pIC50 value against TTDR01167>
8.58502665202918

$$$$

          03140815512D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
    5.2479    2.1175    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9624    2.5300    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6769    2.1175    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9624    3.3550    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4984    2.1221    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9148    1.4099    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6212    0.9991    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3322    0.8259    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2041    0.2888    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6115   -0.4287    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4365   -0.4347    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1938   -1.1401    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3654   -1.1366    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0050    1.4300    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6504   -0.7241    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0584   -0.0091    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2334   -0.0091    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6412    0.7059    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8162    0.7104    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2241    1.4254    0.0000 S   0  0  0  0  0  0           0  0  0
    4.3954    2.1037    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3909    1.2788    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1030    0.8623    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9737    0.5684    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1737   -1.6637    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9959   -0.1559    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9938   -0.9809    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2783   -1.3916    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1487    0.5729    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9068    2.8389    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7318    2.8435    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4903    3.5510    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7402    1.2896    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7323   -0.1393    0.0000 C   0  0  0  0  0  0           0  0  0
  7  9  1  0     0  0
 17 18  1  0     0  0
  3  5  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
 20 14  1  0     0  0
  2  3  1  0     0  0
  1 21  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  2  0     0  0
 10 12  1  0     0  0
 22 24  1  0     0  0
  1  2  1  0     0  0
 13 25  1  0     0  0
 12 13  1  0     0  0
 24 26  1  0     0  0
  6  7  1  0     0  0
 26 27  1  0     0  0
  1 14  1  1     0  0
 27 28  2  0     0  0
 25 27  1  0     0  0
  2  4  2  0     0  0
 24 29  1  6     0  0
 13 15  1  1     0  0
  5 30  1  6     0  0
  6  8  2  0     0  0
 30 31  1  0     0  0
 15 16  2  0     0  0
 30 32  1  0     0  0
 29 33  1  0     0  0
 16 17  1  0     0  0
 29 34  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.79588001734407

><pIC50 value against TTDR01167>
6.04720755695591

$$$$

          11280715002D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    0.2375    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1833    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6875    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5583   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2958   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6667    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3792    1.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2375    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  2  0     0  0
  4  6  1  0     0  0
  5  2  1  0     0  0
  6 13  2  0     0  0
  7  9  2  0     0  0
  8 17  1  0     0  0
  9  3  1  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  8  2  0     0  0
 13 11  1  0     0  0
 14  1  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17 19  1  0     0  0
 18 14  1  0     0  0
 19 22  1  0     0  0
 20 18  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
  6  3  1  0     0  0
  4  7  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.50307035192679

><pIC50 value against TTDR01167>
7.50307035192679

$$$$

  SciTegic01311317052D

 31 33  0  0  1  0            999 V2000
   11.9083  -14.1000    0.0000 N   0  0
   12.6228  -13.6875    0.0000 C   0  0
   13.3373  -14.1000    0.0000 C   0  0  1  0  0  0
   12.6228  -12.8625    0.0000 O   0  0
   13.3373  -14.9250    0.0000 N   0  0
   14.0517  -13.6875    0.0000 C   0  0
   14.7662  -14.1000    0.0000 C   0  0
   15.4807  -13.6875    0.0000 C   0  0
   16.1952  -14.1000    0.0000 C   0  0
   16.9096  -13.6875    0.0000 C   0  0
   17.6241  -14.1000    0.0000 C   0  0
   17.6241  -14.9250    0.0000 O   0  0
   18.3386  -13.6875    0.0000 C   0  0
   14.0517  -15.3375    0.0000 C   0  0
   11.1939  -13.6875    0.0000 C   0  0
   11.1029  -12.8654    0.0000 S   0  0
   10.2959  -12.6939    0.0000 C   0  0
    9.8833  -13.4084    0.0000 C   0  0
   10.4355  -14.0214    0.0000 N   0  0
    9.0661  -13.4961    0.0000 C   0  0
    8.5816  -12.8270    0.0000 C   0  0
    7.7618  -12.9129    0.0000 C   0  0
    7.4256  -13.6672    0.0000 C   0  0
    7.9152  -14.3365    0.0000 C   0  0
    8.7332  -14.2473    0.0000 C   0  0
   14.0479  -16.1635    0.0000 N   0  0
   14.7582  -16.5759    0.0000 C   0  0
   15.4751  -16.1669    0.0000 C   0  0
   15.4771  -15.3409    0.0000 C   0  0
   14.7622  -14.9239    0.0000 C   0  0
   13.3319  -16.5734    0.0000 C   0  0
  7  8  1  0
  8  9  1  0
  3  5  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
  9 10  1  0
  2  3  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  3  6  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
  1  2  1  0
 24 25  2  0
 25 20  1  0
 18 20  1  0
 14 26  1  0
 11 13  1  0
  6  7  1  0
 14  5  1  0
  2  4  2  0
  1 15  1  0
 14 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 15 16  1  0
 26 31  1  0
M  END

><pIC50 value against TTDS00095>
7.25963731050576

><pIC50 value against TTDR01167>
7.88605664769316

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
    6.8812   -0.2787    0.0000 N   0  0
    6.8755    1.0665    0.0000 N   0  0
    6.0842    0.8079    0.0000 C   0  0
    6.0867   -0.0253    0.0000 C   0  0
    7.3659    0.3983    0.0000 C   0  0
    8.1909    0.4029    0.0000 C   0  0
    8.6056   -0.3101    0.0000 C   0  0
    9.4298   -0.3057    0.0000 C   0  0
    9.8391    0.4116    0.0000 C   0  0
    9.4181    1.1261    0.0000 C   0  0
    8.5953    1.1182    0.0000 C   0  0
    9.8240    1.8443    0.0000 C   0  0
   10.6490    1.8519    0.0000 C   0  0
   11.0549    2.5701    0.0000 C   0  0
   11.8799    2.5777    0.0000 N   0  0
   10.6358    3.2808    0.0000 O   0  0
   12.2989    1.8671    0.0000 O   0  0
    5.3807    1.2389    0.0000 C   0  0
    5.3997    2.0642    0.0000 C   0  0
    4.6970    2.4951    0.0000 C   0  0
    3.9711    2.1013    0.0000 C   0  0
    3.9564    1.2726    0.0000 C   0  0
    4.6555    0.8451    0.0000 C   0  0
    5.4213   -0.5131    0.0000 C   0  0
    7.2766   -1.0027    0.0000 C   0  0
    6.8465   -1.7068    0.0000 C   0  0
    6.0218   -1.6863    0.0000 C   0  0
    5.6312   -0.9618    0.0000 C   0  0
    4.8073   -0.9411    0.0000 C   0  0
    4.3764   -1.6456    0.0000 C   0  0
    4.7754   -2.3726    0.0000 C   0  0
    5.5981   -2.3898    0.0000 C   0  0
  2  3  1  0
 14 16  2  0
  7  8  1  0
 15 17  1  0
  4  1  1  0
  3 18  1  0
  8  9  2  0
 18 19  2  0
  1  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  5  2  2  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
 11  6  1  0
  4 24  1  0
  1 25  1  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  2  0
  3  4  2  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  6  7  2  0
 30 31  1  0
 14 15  1  0
 31 32  2  0
 32 27  1  0
M  END

><pIC50 value against TTDS00095>
8.30102999566398

><pIC50 value against TTDR01167>
7.20065945054642

$$$$

          11280715292D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   -0.5708   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -2.2792    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2833   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5625   -1.0417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9958   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8667   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1500   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1583   -3.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4250   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -2.2792    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7208   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0000   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8625   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8583   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8583   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10 20  1  0     0  0
 11 15  2  0     0  0
 12 16  2  0     0  0
 13 17  1  0     0  0
 14 18  1  0     0  0
 15 22  1  0     0  0
 16 21  1  0     0  0
 17  6  2  0     0  0
 18  7  2  0     0  0
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 21 23  2  0     0  0
 22 24  2  0     0  0
 23  6  1  0     0  0
 24  7  1  0     0  0
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 26  3  1  0     0  0
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 29 14  2  0     0  0
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 31 33  1  0     0  0
 32 26  1  0     0  0
 33 34  1  0     0  0
 34 32  1  0     0  0
 35 29  1  0     0  0
 36 30  1  0     0  0
 13 16  1  0     0  0
 27 36  2  0     0  0
 14 15  1  0     0  0
 28 35  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.74472749489669

><pIC50 value against TTDR01167>
6.20760831050175

$$$$

          11280714462D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    4.2417   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2417   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -2.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -3.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9917   -2.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -4.2667    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  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  6  2  0     0  0
 11  6  1  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14  2  1  0     0  0
 15 13  1  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
  4  2  1  0     0  0
 19 20  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.42021640338319

><pIC50 value against TTDR01167>
5.42021640338319

$$$$

  CDK    9/16/09,10:4

 35 37  0  0  0  0  0  0  0  0999 V2000
   -0.7791  -24.9337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688  -24.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487  -24.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748  -23.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547  -25.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602  -24.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776  -24.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891  -24.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065  -24.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180  -24.4853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354  -24.8926    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422  -25.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3469  -24.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300  -25.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604  -24.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804  -23.6410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334  -24.7432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376  -24.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710  -23.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600  -24.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910  -23.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8149  -23.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2089  -24.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728  -24.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504  -24.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578  -26.1670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592  -26.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580  -25.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448  -26.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335  -27.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355  -27.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100  -28.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824  -29.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210  -28.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079  -27.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 15  2  0  0  0  0 
  8  9  1  0  0  0  0 
  3  5  1  6  0  0  0 
 18 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  3  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 18 20  1  0  0  0  0 
 11 13  2  0  0  0  0 
  5 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 14  2  0  0  0  0 
 26 28  2  0  0  0  0 
  2  4  2  0  0  0  0 
 26 29  2  0  0  0  0 
  1 15  1  0  0  0  0 
 27 30  1  0  0  0  0 
 15 16  1  0  0  0  0 
 30 31  2  0  0  0  0 
  7  8  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 16 19  1  0  0  0  0 
 33 34  1  0  0  0  0 
 18 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.85387196432176

><pIC50 value against TTDR01167>
6.2839966563652

$$$$

          11280715302D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    5.7375   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9167   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000    0.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3542    0.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1917   -0.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0750    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 13  1  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 14  2  0     0  0
 17 14  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 12 11  2  0     0  0
 19 20  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.95860731484177

><pIC50 value against TTDR01167>
6.95860731484177

$$$$

          11280715492D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    1.5897   -5.6909    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8826   -5.2709    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1611   -5.6710    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5444   -5.2447    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2660   -5.6448    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9753   -5.2209    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3113   -5.2907    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5737   -6.5171    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6969   -5.6210    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.7091   -6.4450    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0037   -6.8712    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0181   -7.6913    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7396   -8.0914    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2831   -6.9416    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4506   -7.6720    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4307   -6.8452    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1356   -6.4164    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8558   -6.8131    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8730   -7.6431    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1714   -8.0683    0.0000 C   0  0  0  0  0  0           0  0  0
  1  7  2  0     0  0
  1  8  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 15  2  0     0  0
 10 16  2  0     0  0
  9 10  1  0     0  0
  6  9  1  0     0  0
  8 14  1  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  2  3  2  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
  4  5  2  0     0  0
 18 19  1  0     0  0
  5  6  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.0268721464003

><pIC50 value against TTDR01167>
5.0268721464003

$$$$

  CDK    9/16/09,9:47

 24 25  0  0  0  0  0  0  0  0999 V2000
   -4.5723  -14.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734  -14.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586  -15.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422  -14.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450  -14.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604  -13.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2882  -15.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0060  -14.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321  -13.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161  -14.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352  -12.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032  -13.6549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872  -14.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258  -13.6495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841  -14.8897    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418  -14.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547  -13.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707  -14.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836  -13.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9979  -14.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104  -13.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077  -12.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867  -12.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772  -12.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  5  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  9 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.01233373507373

><pIC50 value against TTDR01167>
5.34008379993015

$$$$

  SciTegic01161211242D

 40 42  0  0  0  0            999 V2000
   -3.4083    1.2500    0.0000 N   0  0
   -2.6939    1.6625    0.0000 C   0  0  2  0  0  0
   -1.9794    1.2500    0.0000 C   0  0
   -2.6939    2.4875    0.0000 C   0  0
   -1.9794    0.4250    0.0000 O   0  0
   -1.2649    1.6625    0.0000 N   0  0
   -0.5504    1.2500    0.0000 C   0  0  1  0  0  0
    0.1640    1.6625    0.0000 C   0  0
   -0.5504    0.4250    0.0000 C   0  0
   -1.2649    0.0125    0.0000 N   0  0
    0.1640    0.0125    0.0000 O   0  0
    0.8785    1.2500    0.0000 C   0  0
    1.5930    1.6625    0.0000 C   0  0
    2.3074    1.2500    0.0000 C   0  0
    3.0219    1.6625    0.0000 C   0  0
    3.7364    1.2500    0.0000 C   0  0
    4.4508    1.6625    0.0000 O   0  0
    3.7364    0.4250    0.0000 O   0  0
   -1.2649   -0.8125    0.0000 C   0  0  2  0  0  0
   -1.9794   -1.2250    0.0000 C   0  0
   -0.5504   -1.2250    0.0000 C   0  0
   -0.5504   -2.0500    0.0000 C   0  0
   -0.1318   -3.3208    0.0000 N   0  0
    0.1230   -2.5362    0.0000 C   0  0
   -0.9569   -3.3208    0.0000 C   0  0
   -1.2086   -2.5357    0.0000 C   0  0
   -2.0128   -2.3625    0.0000 C   0  0
   -2.5660   -2.9735    0.0000 C   0  0
   -2.3095   -3.7604    0.0000 C   0  0
   -1.5060   -3.9298    0.0000 C   0  0
   -2.6939   -0.8125    0.0000 N   0  0
   -1.9794   -2.0500    0.0000 O   0  0
   -3.4083   -1.2250    0.0000 C   0  0  1  0  0  0
   -3.4083   -2.0500    0.0000 C   0  0
   -4.1228   -2.4625    0.0000 C   0  0
   -4.1228   -3.2875    0.0000 C   0  0
   -4.8373   -2.0500    0.0000 C   0  0
   -4.1228   -0.8125    0.0000 C   0  0
   -4.1228    0.0125    0.0000 C   0  0
   -4.7780    0.3760    0.0000 O   0  0
  2  3  1  0
 19 21  1  1
  9 11  2  0
 21 22  1  0
 22 26  1  0
  3  6  1  0
  8 12  1  0
 25 23  1  0
 23 24  1  0
 24 22  2  0
  1  2  1  0
 12 13  1  0
 25 26  2  0
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 26 27  1  0
 13 14  1  0
 27 28  2  0
  2  4  1  1
 28 29  1  0
 14 15  1  0
 29 30  2  0
 30 25  1  0
  7  8  1  1
 20 31  1  0
 15 16  1  0
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 31 33  1  0
 16 17  1  0
 33 34  1  1
  7  9  1  0
 34 35  1  0
 16 18  2  0
 35 36  1  0
  3  5  2  0
 35 37  1  0
 10 19  1  0
 33 38  1  0
  9 10  1  0
 38 39  1  0
 39  1  1  0
 19 20  1  0
 39 40  2  0
M  END

><pIC50 value against TTDS00095>
6.93554201077308

><pIC50 value against TTDR01167>
5.63638802010786

$$$$

          11280715322D 1   1.00000     0.00000     0

 46 49  0     1  0            999 V2000
    6.2667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3750    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0667    0.1583    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4792    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6292   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4292   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -0.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9667   -2.7625    0.0000 C   0  0  3  0  0  0           0  0  0
   13.8500   -3.5792    0.0000 F   0  0  0  0  0  0           0  0  0
   10.9292    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5417   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7292   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -0.1250    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 17  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  4  1  0     0  0
 14 17  1  6     0  0
 18 10  1  0     0  0
 19  1  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22 12  2  0     0  0
 23 34  1  0     0  0
 24 23  2  0     0  0
 25  5  1  0     0  0
  7 26  1  6     0  0
 27  2  1  0     0  0
 28 23  1  0     0  0
 29 28  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 13 32  1  1     0  0
 18 33  1  6     0  0
 34 40  1  0     0  0
 35 26  1  0     0  0
 36 26  1  0     0  0
 37 28  1  0     0  0
 38 25  1  0     0  0
 39 33  1  0     0  0
 40 42  1  0     0  0
 41 27  1  0     0  0
 42 39  1  0     0  0
 43 44  1  0     0  0
 44 31  2  0     0  0
 45 41  1  0     0  0
 46 35  1  0     0  0
 45 32  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 43 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
9

><pIC50 value against TTDR01167>
9

$$$$

  CDK    9/16/09,10:8

 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.6344  -11.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782  -12.5044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952  -12.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565  -11.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626  -11.3043    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829  -13.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444  -14.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315  -14.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7568  -14.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1936  -14.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040  -13.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054  -11.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909  -11.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199  -11.2796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054  -12.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235  -11.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380  -11.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524  -11.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670  -11.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207  -11.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727  -10.9970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602  -10.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532  -10.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -9.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107   -8.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517   -8.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944  -15.4733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 13 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
 14  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  2  0  0  0  0 
  3  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 12 13  1  0  0  0  0 
 25 27  1  0  0  0  0 
  6  7  2  0  0  0  0 
  8 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.85698519974591

><pIC50 value against TTDR01167>
7.08618614761628

$$$$

          11280715202D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    2.5042   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    2.7333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3292   -3.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2667    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10 15  1  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15 17  1  0     0  0
 16 11  1  0     0  0
 17 18  1  0     0  0
 18 16  1  0     0  0
 19 13  1  0     0  0
 20 14  2  0     0  0
 21 20  1  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.47108329972234

><pIC50 value against TTDR01167>
6.46852108295774

$$$$

          11280715482D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    3.2500  -12.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7625  -11.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625  -12.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792  -11.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792  -12.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750  -12.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625  -13.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958  -11.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833  -11.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167  -10.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625  -11.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167  -13.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1625  -11.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958  -10.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5500  -11.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083  -11.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5500  -12.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875  -12.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208  -11.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667  -13.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -12.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167  -13.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792  -14.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -14.3250    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  1  0     0  0
  7  5  2  0     0  0
  8  9  1  0     0  0
  9 13  2  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  3  2  0     0  0
 13 15  1  0     0  0
 14  8  2  0     0  0
 15 11  1  0     0  0
 16  8  1  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19 16  1  0     0  0
 20 18  2  0     0  0
 21 18  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
  5  4  1  0     0  0
 17 15  2  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.82973828460504

><pIC50 value against TTDR01167>
6.82973828460504

$$$$

          02180811102D 1   1.00000     0.00000     0

 62 66  0     1  0            999 V2000
   14.1983  -11.5612    0.0000 S   0  0  0  0  0  0           0  0  0
   14.9106  -11.1450    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6273  -11.5537    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3396  -11.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0562  -11.5463    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7685  -11.1301    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4851  -11.5388    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1974  -11.1226    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9140  -11.5314    0.0000 N   0  0  0  0  0  0           0  0  0
   19.1931  -10.2976    0.0000 O   0  0  0  0  0  0           0  0  0
   20.6263  -11.1152    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3815  -11.4416    0.0000 S   0  0  0  0  0  0           0  0  0
   21.9303  -10.8257    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5141  -10.1133    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7080  -10.2892    0.0000 N   0  0  0  0  0  0           0  0  0
   22.7512  -10.9076    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0865  -11.6617    0.0000 C   0  0  0  0  0  0           0  0  0
   23.9066  -11.7439    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3889  -11.0735    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0453  -10.3188    0.0000 C   0  0  0  0  0  0           0  0  0
   23.2262  -10.2402    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4817  -11.1524    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.3806   -9.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3818   -9.9982    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6669  -10.4110    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6687   -8.7580    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9534   -9.1672    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9526   -9.9940    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2373  -10.4050    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5223   -9.9902    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5270   -9.1602    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2429   -8.7530    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8062  -10.3999    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0933   -9.9847    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6227  -10.3944    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6213  -11.2178    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3365  -11.6274    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0503  -11.2121    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0445  -10.3828    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3287   -9.9769    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7669  -11.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7713  -12.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4793  -11.2046    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1959  -11.6134    0.0000 C   0  0  1  0  0  0           0  0  0
    4.9082  -11.1972    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6248  -11.6059    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3371  -11.1897    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0537  -11.5985    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3328  -10.3647    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7660  -11.1823    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4826  -11.5910    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0952   -8.7585    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6650  -11.2360    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2002  -12.4384    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4899  -12.8565    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9188  -12.8491    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1949  -11.1748    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9116  -11.5836    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6239  -11.1673    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3405  -11.5761    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0528  -11.1599    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7694  -11.5687    0.0000 C   0  0  0  0  0  0           0  0  0
 15 11  2  0     0  0
 30 31  1  0     0  0
  7  8  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 13 16  1  0     0  0
 30 33  1  0     0  0
 33 34  1  0     0  0
 16 17  2  0     0  0
 34 35  1  0     0  0
  8  9  1  0     0  0
 35 36  2  0     0  0
 17 18  1  0     0  0
 36 37  1  0     0  0
  4  5  1  0     0  0
 37 38  2  0     0  0
 18 19  2  0     0  0
 38 39  1  0     0  0
  8 10  2  0     0  0
 39 40  2  0     0  0
 40 35  1  0     0  0
 19 20  1  0     0  0
 38 41  1  0     0  0
  2  3  1  0     0  0
 41 42  2  0     0  0
 20 21  2  0     0  0
 41 43  1  0     0  0
 21 16  1  0     0  0
 43 44  1  0     0  0
  9 11  1  0     0  0
 44 45  1  0     0  0
  1 22  1  0     0  0
 45 46  1  0     0  0
 11 12  1  0     0  0
 46 47  1  0     0  0
  5  6  1  0     0  0
 47 48  1  0     0  0
 23 24  2  0     0  0
 47 49  2  0     0  0
  1  2  1  0     0  0
 48 50  1  0     0  0
 24 25  1  0     0  0
 50 51  1  0     0  0
 25 28  1  0     0  0
 23 52  1  0     0  0
  6  7  1  0     0  0
 25 53  2  0     0  0
 27 26  2  0     0  0
 44 54  1  1     0  0
 26 23  1  0     0  0
  3  4  1  0     0  0
 54 55  1  0     0  0
 54 56  2  0     0  0
 12 13  1  0     0  0
 51 57  1  0     0  0
 27 28  1  0     0  0
 57 58  1  0     0  0
 13 14  2  0     0  0
 58 59  1  0     0  0
 28 29  1  4     0  0
 59 60  1  0     0  0
 14 15  1  0     0  0
 60 61  1  0     0  0
 29 30  2  0     0  0
 61 62  1  0     0  0
 62 22  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDR01167>
5.52287874528034

$$$$

          08180812482D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    5.2361   -2.6166    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2349   -3.4440    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9498   -3.8569    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6662   -3.4435    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6633   -2.6130    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9480   -2.2039    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5201   -3.8559    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5195   -4.6809    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8047   -5.0929    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2336   -5.0940    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2330   -5.9190    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9484   -4.6821    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6626   -5.0951    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0906   -4.6798    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3758   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0912   -3.8548    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6616   -4.6787    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9468   -5.0906    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2327   -4.6775    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4821   -5.0895    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1963   -4.6764    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9111   -5.0883    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6252   -4.6753    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3400   -5.0872    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6246   -3.8503    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0542   -4.6741    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3763   -2.1978    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1308   -2.5280    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4590   -1.3745    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2653   -1.1998    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6761   -1.9129    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 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  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 10 12  1  0     0  0
 23 25  2  0     0  0
  6  1  1  0     0  0
 24 26  1  0     0  0
 12 13  1  0     0  0
  5 27  1  0     0  0
 27 28  2  0     0  0
  1  2  2  0     0  0
  9 14  1  0     0  0
 28 31  1  0     0  0
 30 29  1  0     0  0
 29 27  1  0     0  0
  2  7  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  3  4  2  0     0  0
 14 16  2  0     0  0
  8  7  1  1     0  0
 15 17  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.01055018233331

><pIC50 value against TTDR01167>
5.63264407897398

$$$$

  SciTegic01161211233D

 22 22  0  0  0  0            999 V2000
    5.9994  -22.2897    0.0000 C   0  0
    6.0017  -21.4658    0.0000 C   0  0
    5.2881  -21.0532    0.0000 C   0  0
    4.5726  -21.4657    0.0000 C   0  0
    4.5751  -22.2949    0.0000 C   0  0
    5.2892  -22.7037    0.0000 C   0  0
   12.4325  -22.6828    0.0000 C   0  0
    6.7139  -22.7028    0.0000 C   0  0
    7.4304  -22.2895    0.0000 C   0  0
    8.1464  -22.6993    0.0000 C   0  0
    8.8593  -22.2841    0.0000 N   0  0
    8.1495  -23.5243    0.0000 O   0  0
    9.5753  -22.6939    0.0000 C   0  0
   10.2883  -22.2787    0.0000 C   0  0
   11.0043  -22.6885    0.0000 C   0  0
   11.7172  -22.2733    0.0000 C   0  0
   12.4356  -23.5078    0.0000 C   0  0
   13.1515  -23.9177    0.0000 N   0  0
   11.7226  -23.9229    0.0000 O   0  0
   13.1546  -24.7427    0.0000 O   0  0
    5.2925  -23.5287    0.0000 F   0  0
    3.8576  -21.0540    0.0000 Cl  0  0
 10 12  2  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 13 14  1  0
  3  4  2  0
 14 15  1  0
  1  8  1  0
 15 16  1  0
 16  7  1  0
 10  9  1  0
  7 17  1  0
  8  9  2  0
 17 18  1  0
  4  5  1  0
 17 19  2  0
  2  3  1  0
 18 20  1  0
 10 11  1  0
  6 21  1  0
  5  6  2  0
  4 22  1  0
M  END

><pIC50 value against TTDS00095>
8.49485002168009

><pIC50 value against TTDR01167>
8.60205999132796

$$$$

          11280714502D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    3.1417   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -4.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7042   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -1.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1417   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2792   -0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -0.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9917   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -1.9500    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
    5.2792   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -3.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8500    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2792   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7 15  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12 13  1  0     0  0
 13 10  2  0     0  0
 14 17  1  0     0  0
 15 18  1  0     0  0
 16  4  1  0     0  0
 17 19  1  0     0  0
 18 19  1  0     0  0
 19 16  1  0     0  0
 20 11  1  0     0  0
 21  6  1  0     0  0
 22 12  1  0     0  0
 23 21  2  0     0  0
 24 22  2  0     0  0
  6 12  2  0     0  0
 14  7  1  0     0  0
 24 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.69897000433602

><pIC50 value against TTDR01167>
5.69897000433602

$$$$

  CDK    9/16/09,9:47

 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.3181  -22.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193  -23.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044  -24.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880  -23.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909  -22.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062  -22.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341  -24.0393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482  -23.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779  -22.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619  -22.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811  -21.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510  -22.3758    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670  -22.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799  -22.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701  -23.6106    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959  -22.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089  -22.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475  -22.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4630  -24.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 10 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8 18  2  0  0  0  0 
  5  9  1  0  0  0  0 
  8 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.27083521030723

><pIC50 value against TTDR01167>
7.04575749056067

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
   -2.8452   -8.0232    0.0000 N   0  0
   -2.8407   -6.6780    0.0000 N   0  0
   -3.6339   -6.9305    0.0000 C   0  0
   -3.6378   -7.7637    0.0000 C   0  0
   -2.3554   -7.3500    0.0000 C   0  0
   -1.5304   -7.3516    0.0000 C   0  0
   -1.1211   -8.0678    0.0000 C   0  0
   -0.2969   -8.0698    0.0000 C   0  0
    0.1179   -7.3556    0.0000 C   0  0
   -0.2976   -6.6380    0.0000 C   0  0
   -1.1205   -6.6395    0.0000 C   0  0
    0.1138   -5.9229    0.0000 C   0  0
    0.9388   -5.9216    0.0000 C   0  0
    1.3502   -5.2065    0.0000 C   0  0
    2.1752   -5.2053    0.0000 N   0  0
    0.9366   -4.4927    0.0000 O   0  0
    2.5888   -5.9191    0.0000 O   0  0
   -4.3341   -6.4941    0.0000 C   0  0
   -4.3516   -8.1779    0.0000 C   0  0
   -2.4431   -8.7436    0.0000 C   0  0
   -2.8664   -9.4518    0.0000 C   0  0
   -5.0670   -7.7670    0.0000 C   0  0
   -5.0663   -6.9412    0.0000 C   0  0
   -5.7809   -6.5303    0.0000 C   0  0
   -6.4962   -6.9444    0.0000 C   0  0
   -6.4924   -7.7737    0.0000 C   0  0
   -5.7759   -8.1808    0.0000 C   0  0
   -3.6913   -9.4393    0.0000 C   0  0
   -4.0899   -8.7177    0.0000 C   0  0
   -4.9140   -8.7049    0.0000 C   0  0
   -5.3381   -9.4136    0.0000 C   0  0
   -4.9321  -10.1366    0.0000 C   0  0
   -4.1093  -10.1459    0.0000 C   0  0
 14 16  2  0
  7  8  1  0
 15 17  1  0
  4  1  1  0
  3 18  1  0
  8  9  2  0
  4 19  1  0
  1  5  1  0
  1 20  1  0
  9 10  1  0
 20 21  1  0
  5  2  2  0
 19 22  1  0
 10 11  2  0
 22 23  2  0
 11  6  1  0
 23 24  1  0
 24 25  2  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  2  0
 27 22  1  0
 12 13  2  0
 21 28  1  0
  3  4  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  6  7  2  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  2  3  1  0
 32 33  2  0
 33 28  1  0
M  END

><pIC50 value against TTDS00095>
8.30102999566398

><pIC50 value against TTDR01167>
7.30102999566398

$$$$

  SciTegic01091216402D

 36 36  0  0  0  0            999 V2000
    5.8120   -6.2165    0.0000 C   0  0  2  0  0  0
    5.5583   -7.0013    0.0000 C   0  0
    4.7193   -7.0307    0.0000 C   0  0
    4.4524   -7.8107    0.0000 N   0  0
    3.6212   -7.8132    0.0000 C   0  0  1  0  0  0
    3.3536   -7.0306    0.0000 C   0  0
    2.5394   -7.0009    0.0000 N   0  0
    2.2983   -6.2229    0.0000 C   0  0  1  0  0  0
    2.9495   -5.7356    0.0000 C   0  0
    2.7048   -4.9612    0.0000 N   0  0
    4.0317   -4.9234    0.0000 C   0  0  2  0  0  0
    4.6919   -4.4416    0.0000 C   0  0
    5.3779   -4.9347    0.0000 C   0  0
    5.1442   -5.7244    0.0000 O   0  0
    4.0494   -5.7482    0.0000 O   0  0
    3.3260   -3.6459    0.0000 C   0  0  2  0  0  0
    4.0275   -3.2116    0.0000 C   0  0
    2.5992   -3.2556    0.0000 C   0  0
    4.0020   -2.3870    0.0000 C   0  0
    3.7349   -5.9883    0.0000 O   0  0
    3.8455   -6.3683    0.0000 O   0  0
    3.2079   -8.5271    0.0000 C   0  0
    2.3829   -8.5261    0.0000 C   0  0
    1.9713   -7.8111    0.0000 C   0  0
    1.1463   -7.8101    0.0000 C   0  0
    4.2280   -6.3680    0.0000 O   0  0
    6.1584   -4.6674    0.0000 O   0  0
    1.5801   -5.8169    0.0000 C   0  0
    6.5973   -5.9636    0.0000 C   0  0
    7.2090   -6.5173    0.0000 C   0  0
    7.9943   -6.2644    0.0000 C   0  0
    8.6059   -6.8180    0.0000 C   0  0
    8.4323   -7.6246    0.0000 S   0  0
    0.8695   -6.2360    0.0000 S   0  0
    3.3515   -4.4705    0.0000 C   0  0  1  0  0  0
    2.6370   -4.0580    0.0000 H   0  0
 16 17  1  0
  4  5  1  0
 16 18  1  1
  5  6  1  0
 17 19  1  0
  6  7  1  0
  9 20  2  0
  3  4  1  0
  6 21  2  0
  8  9  1  0
  5 22  1  6
  9 10  1  0
 22 23  1  0
 35 10  1  0
 23 24  1  0
  7  8  1  0
 24 25  1  0
 11 12  1  0
 12 13  1  0
  3 26  2  0
 13 14  1  0
 13 27  2  0
 11 35  1  0
  8 28  1  6
  1 14  1  0
  1 29  1  6
 29 30  2  0
 11 15  1  6
 30 31  1  0
  1  2  1  0
 31 32  1  0
 35 16  1  0
 32 33  1  0
  2  3  1  0
 28 34  1  0
 35 36  1  1
M  END

><pIC50 value against TTDS00095>
8.18708664335714

><pIC50 value against TTDR01167>
6.21467016498923

$$$$

          01220811372D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    8.4041  -14.8998    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6930  -15.3171    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9718  -14.9133    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2608  -15.3306    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667  -16.1558    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9880  -16.5639    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6990  -16.1424    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1211  -15.3079    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8322  -14.8906    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5492  -15.2944    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2542  -14.0494    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2602  -14.8771    0.0000 N   0  0  3  0  0  0           0  0  0
   11.9828  -15.2804    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6917  -14.8595    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6823  -14.0354    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9639  -13.6298    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9888  -16.1056    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4089  -15.2675    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1210  -14.8496    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8375  -15.2532    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8476  -16.0782    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5490  -14.8356    0.0000 N   0  0  0  0  0  0           0  0  0
   16.2670  -15.2418    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  2  1  0     0  0
  1  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 11 12  1  0     0  0
 11 16  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 13 17  2  0     0  0
 14 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 10 12  1  0     0  0
  1  2  1  0     0  0
 20 22  1  0     0  0
 22 23  1  0     0  0
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  1  22
M  SBL   1  2  23  24
M  SMT   1 N
M  SAL   2  1  23
M  SBL   2  1  24
M  SMT   2 O
M  END

><pIC50 value against TTDS00095>
6.88605664769316

><pIC50 value against TTDR01167>
6.88605664769316

$$$$

          11280715302D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -4.4458   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7708   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1125   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2083   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917   -0.7417    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0333   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1708   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7500   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3125   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9833   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2458   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 12  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11 13  1  0     0  0
 12 15  2  0     0  0
 13  2  1  0     0  0
 14 20  1  0     0  0
 15 19  1  0     0  0
 16 18  2  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20 11  1  0     0  0
 21  4  1  0     0  0
 22  5  1  0     0  0
 23 24  1  0     0  0
 24 21  2  0     0  0
  5  3  1  0     0  0
 22 23  2  0     0  0
 16 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.29242982390206

><pIC50 value against TTDR01167>
7.29242982390206

$$$$

          11280715462D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    3.9500   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9500   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3792   -1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1833   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9000   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6125   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6125   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  3  2  0     0  0
 10 12  2  0     0  0
 11  8  2  0     0  0
 12  9  1  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15  2  1  0     0  0
 16 20  1  0     0  0
 17 14  2  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 19  1  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23 22  1  0     0  0
 10 11  1  0     0  0
 23 21  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.60205999132796

><pIC50 value against TTDR01167>
6.60205999132796

$$$$

  SciTegic01161211242D

 21 23  0  0  0  0            999 V2000
   -1.2853  -17.5754    0.0000 S   0  0
   -0.6412  -17.0609    0.0000 C   0  0
   -0.9290  -16.2876    0.0000 C   0  0
   -1.7558  -16.3248    0.0000 C   0  0
   -1.9718  -17.1201    0.0000 C   0  0
    0.0719  -17.4757    0.0000 C   0  0
    0.0691  -18.3007    0.0000 O   0  0
    0.7877  -17.0656    0.0000 C   0  0
    1.5008  -17.4805    0.0000 F   0  0
    0.7904  -16.2406    0.0000 F   0  0
    1.4620  -16.5856    0.0000 F   0  0
   -2.6885  -17.5274    0.0000 C   0  0
   -3.3975  -17.1095    0.0000 C   0  0
   -3.4037  -18.7581    0.0000 C   0  0
   -2.6905  -18.3491    0.0000 C   0  0
   -4.1198  -18.3412    0.0000 C   0  0
   -4.1165  -17.5173    0.0000 C   0  0
   -4.8273  -17.1042    0.0000 N   0  0
   -5.5418  -17.5140    0.0000 C   0  0
   -5.5411  -18.3411    0.0000 C   0  0
   -4.8298  -18.7504    0.0000 N   0  0
  5  1  1  0
  8 11  1  0
  1  2  1  0
  5 12  1  0
  2  6  1  0
 12 13  2  0
 13 17  1  0
 16 14  1  0
  6  7  2  0
 14 15  2  0
 15 12  1  0
  2  3  2  0
  6  8  1  0
 16 17  1  0
  3  4  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
 21 16  2  0
M  END

><pIC50 value against TTDS00095>
6.04095860767891

><pIC50 value against TTDR01167>
7.82390874094432

$$$$

          11280715292D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.5708   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2708    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -0.4042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6875    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9750    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4292    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4208   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1250    0.4583    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  3  2  0     0  0
  5  9  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  5  2  0     0  0
  9 15  1  0     0  0
 10 11  2  0     0  0
 11  7  1  0     0  0
 12  1  1  0     0  0
 13  9  1  0     0  0
 14  4  1  0     0  0
 15 18  1  0     0  0
 16 12  1  0     0  0
 17 10  1  0     0  0
 18 20  1  0     0  0
 19 16  1  0     0  0
 20 19  1  0     0  0
 21 14  2  0     0  0
 22 17  2  0     0  0
  4 10  1  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.88605664769316

><pIC50 value against TTDR01167>
6.22184874961636

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    2.1042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0167   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5375   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5292   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2500   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2167    0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2625   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9625   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8167   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  6  2  0     0  0
 10  8  2  0     0  0
 11 19  1  0     0  0
 12  7  2  0     0  0
 13 11  2  0     0  0
 14  7  1  0     0  0
 15 11  1  0     0  0
 16  6  1  0     0  0
 17 10  1  0     0  0
 18 15  1  0     0  0
 19 23  1  0     0  0
 20 14  1  0     0  0
 21 16  1  0     0  0
 22 17  1  0     0  0
 23 25  1  0     0  0
 24 20  1  0     0  0
 25 26  1  0     0  0
 26 24  1  0     0  0
  2  5  2  0     0  0
 10  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.50863830616573

><pIC50 value against TTDR01167>
8.50863830616573

$$$$

  SciTegic01091215432D

 26 27  0  0  0  0            999 V2000
    2.9366    1.1830    0.0000 C   0  0
    2.2270    0.7622    0.0000 C   0  0
    1.5078    1.1664    0.0000 C   0  0
    2.9270    2.0080    0.0000 O   0  0
    3.6558    0.7789    0.0000 N   0  0
    4.3703    1.1914    0.0000 O   0  0
   -1.8954    0.2921    0.0000 C   0  0
   -1.4182    0.9747    0.0000 N   0  0
   -0.6307    0.7289    0.0000 C   0  0
   -0.6211   -0.0960    0.0000 C   0  0
   -1.4027   -0.3601    0.0000 N   0  0
    0.0789    1.1497    0.0000 C   0  0
    0.7981    0.7456    0.0000 C   0  0
    0.8077   -0.0794    0.0000 C   0  0
    0.0981   -0.5002    0.0000 C   0  0
   -2.7203    0.2921    0.0000 C   0  0
   -3.1328    1.0065    0.0000 C   0  0
   -3.9578    1.0065    0.0000 C   0  0
   -4.3703    1.7210    0.0000 C   0  0
   -3.9578    2.4355    0.0000 C   0  0
   -4.3703    3.1500    0.0000 C   0  0
   -1.6485   -1.1476    0.0000 C   0  0
   -2.4534   -1.3285    0.0000 C   0  0
   -2.6576   -2.1278    0.0000 N   0  0
   -3.4520   -2.3506    0.0000 C   0  0
   -3.6562   -3.1500    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 12  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
  7 16  1  0
 22 23  1  0
 25 26  1  0
 24 25  1  0
 23 24  1  0
 11 22  1  0
  3 13  1  0
M  END

><pIC50 value against TTDS00095>
8.11350927482752

><pIC50 value against TTDR01167>
8.39794000867204

$$$$

          11280715252D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    2.1292   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5792    1.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7292    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542    2.2083    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 19  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  5  2  0     0  0
 10  4  2  0     0  0
 11 13  1  0     0  0
 12  6  1  0     0  0
 13 18  1  0     0  0
 14 11  1  0     0  0
 15 12  2  0     0  0
 16 12  1  0     0  0
 17 15  1  0     0  0
 18 16  2  0     0  0
 19 23  1  0     0  0
 20  4  1  0     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23 26  1  0     0  0
 24 20  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 22  2  0     0  0
 28 21  1  0     0  0
 29 27  1  0     0  0
  7  8  2  0     0  0
 13 17  2  0     0  0
 28 29  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.23657200643706

><pIC50 value against TTDR01167>
6.23657200643706

$$$$

          11280715252D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -1.6458   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -3.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3958   -1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9333   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2125   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -1.0292    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  8  1  0     0  0
  7  3  1  0     0  0
  8 12  2  0     0  0
  9  4  2  0     0  0
 10 11  1  0     0  0
 11 14  2  0     0  0
 12 13  1  0     0  0
 13 17  1  0     0  0
 14 12  1  0     0  0
 15  4  1  0     0  0
 16  6  2  0     0  0
 17 20  1  0     0  0
 18 10  2  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
 23 16  1  0     0  0
 24 18  1  0     0  0
  5  7  2  0     0  0
 10  6  1  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.36653154442041

><pIC50 value against TTDR01167>
6.36653154442041

$$$$

  CDK    9/16/09,10:4

 33 36  0  0  0  0  0  0  0  0999 V2000
   19.1674  -27.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5806  -27.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4056  -27.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8859  -22.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5987  -22.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3147  -22.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3145  -23.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0297  -23.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7436  -23.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7378  -22.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0220  -22.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0324  -24.5908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7482  -25.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7509  -25.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4613  -24.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1014  -22.2861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6179  -22.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1042  -23.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8882  -23.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7929  -22.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3813  -22.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5571  -22.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1422  -22.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5577  -23.6693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3805  -23.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0865  -26.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3440  -27.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4213  -26.3088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.8189  -28.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6439  -28.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4072  -29.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0572  -29.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0146  -21.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0 
  9 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19  4  2  0  0  0  0 
  5  6  1  0  0  0  0 
 17 20  1  0  0  0  0 
 10 11  2  0  0  0  0 
 20 21  2  0  0  0  0 
 11  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
  1  2  1  0  0  0  0 
 22 23  2  0  0  0  0 
  8 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  2  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 14 26  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27  1  2  0  0  0  0 
  1 28  1  0  0  0  0 
 28 14  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 29  1  0  0  0  0 
 13 15  2  0  0  0  0 
 29 30  1  0  0  0  0 
  4 16  1  0  0  0  0 
 29 31  2  0  0  0  0 
  4  5  1  0  0  0  0 
 30 32  1  0  0  0  0 
  8  9  2  0  0  0  0 
 11 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.92081875395237

><pIC50 value against TTDR01167>
7.4089353929735

$$$$

  SciTegic02131210002D

 40 42  0  0  0  0            999 V2000
   -0.3932   -7.8027    0.0000 N   0  0
   -0.8203   -7.0968    0.0000 C   0  0
   -1.6451   -7.1138    0.0000 C   0  0
   -0.4226   -6.3740    0.0000 O   0  0
   -2.0692   -6.4090    0.0000 C   0  0
   -2.8932   -6.4256    0.0000 C   0  0
   -3.2918   -7.1489    0.0000 C   0  0
   -2.8602   -7.8571    0.0000 C   0  0
   -2.0376   -7.8370    0.0000 C   0  0
   -3.3200   -5.7195    0.0000 C   0  0
   -4.1448   -5.7361    0.0000 N   0  0
   -4.8798   -5.0790    0.0000 N   0  3
   -5.4549   -4.4499    0.0000 N   0  5
   -3.2553   -8.5813    0.0000 N   0  0
   -4.1881   -8.6332    0.0000 N   0  3
   -5.0486   -8.6000    0.0000 N   0  5
    6.3250   -8.5417    0.0000 C   0  0
    7.0395   -8.1292    0.0000 C   0  0
    5.6105   -8.1292    0.0000 N   0  0
    4.8961   -8.5417    0.0000 C   0  0
    4.1812   -8.1294    0.0000 C   0  0
    4.8961   -9.3667    0.0000 O   0  0
    4.1654   -7.3026    0.0000 N   0  0
    3.3760   -7.0628    0.0000 O   0  0
    2.9039   -7.7394    0.0000 C   0  0
    3.4016   -8.3973    0.0000 C   0  0
    7.7539   -8.5417    0.0000 C   0  0
    8.4684   -8.1292    0.0000 C   0  0
    9.1829   -8.5417    0.0000 C   0  0
    9.8974   -8.1292    0.0000 C   0  0
   10.6118   -8.5417    0.0000 C   0  0
   11.3263   -8.1292    0.0000 N   0  0
   10.6118   -9.3667    0.0000 O   0  0
   12.0408   -8.5417    0.0000 O   0  0
    2.0808   -7.7555    0.0000 C   0  0
    1.6553   -7.0474    0.0000 C   0  0
    0.8312   -7.0629    0.0000 C   0  0
    0.4317   -7.7857    0.0000 C   0  0
    0.8623   -8.4944    0.0000 C   0  0
    1.6850   -8.4755    0.0000 C   0  0
  6 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  2  0
 21 23  2  0
 10 11  1  0
  5  6  1  0
 11 12  2  0
  1  2  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 12 13  2  0
 18 27  1  0
  6  7  2  0
 27 28  1  0
  8 14  1  0
 28 29  1  0
  2  4  2  0
 29 30  1  0
 14 15  2  0
 30 31  1  0
  7  8  1  0
 31 32  1  0
 15 16  2  0
 31 33  2  0
 32 34  1  0
  8  9  2  0
 17 18  1  0
 35 36  2  0
  9  3  1  0
 36 37  1  0
 17 19  1  0
 37 38  2  0
  3  5  2  0
 38 39  1  0
 19 20  1  0
 39 40  2  0
 40 35  1  0
 25 35  1  0
 38  1  1  0
M  CHG  4  12   1  13  -1  15   1  16  -1
M  END

><pIC50 value against TTDS00095>
7.08512818245995

><pIC50 value against TTDR01167>
7.32790214206428

$$$$

  CDK    9/16/09,10:8

 34 37  0  0  0  0  0  0  0  0999 V2000
   -0.2418    0.7349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947    1.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086    1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   -0.1262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559    0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874    1.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127    0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5350   -0.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751   -0.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974   -1.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782   -0.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    1.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473    0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812    1.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    2.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    2.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295    1.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337   -2.9921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386   -2.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -1.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -3.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 16 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 24  1  0  0  0  0 
  9 10  1  0  0  0  0 
 23 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 19  1  0  0  0  0 
  5 19  1  0  0  0  0 
 10 11  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  2  6  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 
 27 28  1  0  0  0  0 
 28 23  2  0  0  0  0 
 17 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  2  3  2  0  0  0  0 
  8 16  1  0  0  0  0 
 17 33  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 
  6  8  1  6  0  0  0 
 31 34  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.95860731484177

><pIC50 value against TTDR01167>
8

$$$$

          08180812482D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
   16.6335    1.6382    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3484    1.2263    0.0000 C   0  0  2  0  0  0           0  0  0
   18.0591    1.6382    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9187    1.2263    0.0000 O   0  0  0  0  0  0           0  0  0
   16.6335    2.4621    0.0000 O   0  0  0  0  0  0           0  0  0
   20.1995    0.3982    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4888   -0.0137    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7740    0.3982    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7740    1.2263    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4888    1.6382    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1995    1.2263    0.0000 C   0  0  0  0  0  0           0  0  0
   20.9144   -0.0137    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6293    0.3982    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3400   -0.0137    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3400   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6293   -1.2495    0.0000 C   0  0  0  0  0  0           0  0  0
   20.9144   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0548   -1.2495    0.0000 C   0  0  0  0  0  0           0  0  0
   23.7697   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   24.4804   -1.2495    0.0000 C   0  0  0  0  0  0           0  0  0
   24.4804   -2.0733    0.0000 C   0  0  0  0  0  0           0  0  0
   23.7697   -2.4852    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0548   -2.0733    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3484    0.3982    0.0000 N   0  0  0  0  0  0           0  0  0
   16.6335   -0.0137    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9187    0.3982    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2038   -0.0137    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4931    0.3982    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7782   -0.0137    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0675    0.3982    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3527   -0.0137    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6335   -0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6378    0.3982    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9271   -0.0137    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6378    1.2263    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9271   -0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
   17.3484    2.8740    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  1  4  2  0     0  0
  1  5  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
  6 11  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 12 17  2  0     0  0
  6 12  1  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 18 23  2  0     0  0
 15 18  1  0     0  0
  3  9  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
 29 30  1  0     0  0
 30 31  1  0     0  0
 25 32  2  0     0  0
 24 25  1  0     0  0
 33 34  1  0     0  0
 33 35  2  0     0  0
 34 36  1  0     0  0
 31 33  1  0     0  0
  2 24  1  6     0  0
  5 37  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.01772876696043

><pIC50 value against TTDR01167>
6.16115090926275

$$$$

  CDK    9/16/09,10:4

 35 37  0  0  0  0  0  0  0  0999 V2000
   -1.2055    0.4859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    0.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    1.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285   -0.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514    0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    0.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920    0.9342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095    0.5268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    0.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210    1.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -0.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068    1.7785    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986    2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641    1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598    0.6762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887    1.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469    1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6393    1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016    0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792    0.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -1.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005   -0.3398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465   -2.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -3.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   -4.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -4.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737   -4.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646   -3.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 15  2  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  3  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 11 13  2  0  0  0  0 
  5 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 14  2  0  0  0  0 
 26 28  2  0  0  0  0 
  2  4  2  0  0  0  0 
 27 29  1  0  0  0  0 
  1 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
 15 16  1  0  0  0  0 
 30 31  2  0  0  0  0 
  7  8  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
  8  9  1  0  0  0  0 
 33 34  1  0  0  0  0 
  3  5  1  6  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.79588001734407

><pIC50 value against TTDR01167>
6.74472749489669

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    7.3792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3875   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9500   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -5.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9500   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.1875    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  8  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 20  1  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 26  2  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15  7  2  0     0  0
 16  5  1  0     0  0
 17 18  1  0     0  0
 18 11  1  0     0  0
 19  7  1  0     0  0
 20 21  1  0     0  0
 21 24  1  0     0  0
 22 15  1  0     0  0
 23 13  1  0     0  0
 24 14  2  0     0  0
 25 16  1  0     0  0
 26 17  1  0     0  0
 27 29  2  0     0  0
 28 17  2  0     0  0
 29 28  1  0     0  0
 23 21  2  0     0  0
 22 16  2  0     0  0
 12 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.22184874961636

><pIC50 value against TTDR01167>
5.22184874961636

$$$$

          11280715152D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6458    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1958   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    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  5  1  0     0  0
  7  6  1  0     0  0
  8 11  1  0     0  0
  9  4  1  0     0  0
 10  8  1  0     0  0
 11 24  1  0     0  0
 12  3  2  0     0  0
 13  2  2  0     0  0
 14  7  2  0     0  0
 15  9  2  0     0  0
 16 10  1  0     0  0
 17 11  2  0     0  0
 18  1  1  0     0  0
 19  5  2  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22 23  2  0     0  0
 23 19  1  0     0  0
 24 28  1  0     0  0
 25 10  2  0     0  0
 26 16  2  0     0  0
 27 18  1  0     0  0
 28 29  1  0     0  0
 29 27  1  0     0  0
 30 25  1  0     0  0
 31 30  2  0     0  0
  4  6  2  0     0  0
 14 15  1  0     0  0
 22  7  1  0     0  0
 26 31  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6

><pIC50 value against TTDR01167>
5.30102999566398

$$$$

  CDK    9/16/09,9:44

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.2955   -8.4287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705   -8.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -7.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -7.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -7.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -9.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190   -9.8517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630   -9.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -7.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9508   -7.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254  -10.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116  -10.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060  -10.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589  -11.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049  -11.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984  -12.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463  -11.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033  -10.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -6.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -6.0311    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955   -6.3303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0  0  0  0 
  5  1  1  0  0  0  0 
  1  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13  7  1  0  0  0  0 
  2  3  2  0  0  0  0 
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  2  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  4  5  2  0  0  0  0 
  9 19  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 20  1  0  0  0  0 
  5  9  1  0  0  0  0 
 19 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.01322826573375

><pIC50 value against TTDR01167>
7.82390874094432

$$$$

          11280715322D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    4.8250    0.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1125    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4125    1.2583    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2417   -0.1750    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5292    0.9458    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.7458   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3125   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4708   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1750   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4583   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1750   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  2  1  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  4  2  0     0  0
 11 14  1  0     0  0
 12 15  2  0     0  0
 13 16  1  0     0  0
 14 13  2  0     0  0
 15 13  1  0     0  0
 16 20  1  0     0  0
 17 10  1  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 22  1  0     0  0
 21 17  1  0     0  0
 22 21  1  0     0  0
 23 18  1  0     0  0
 24 19  2  0     0  0
 25 24  1  0     0  0
  3 11  2  0     0  0
 25 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.30102999566398

><pIC50 value against TTDR01167>
5.30102999566398

$$$$

          11280715302D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   -0.5708   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -2.2792    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2833   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5625   -1.0417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2708    1.0208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7208   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9958   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8667   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1500   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4250   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -2.2792    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2708    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0000   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8625   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8583   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8583   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 21  2  0     0  0
  7 22  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12 20  1  0     0  0
 13 18  1  0     0  0
 14 17  1  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17  8  2  0     0  0
 18  9  2  0     0  0
 19 12  2  0     0  0
 20 27  1  0     0  0
 21  9  1  0     0  0
 22  8  1  0     0  0
 23 20  1  0     0  0
 24  3  1  0     0  0
 25 13  2  0     0  0
 26 14  2  0     0  0
 27 31  1  0     0  0
 28 16  2  0     0  0
 29 15  2  0     0  0
 30 24  1  0     0  0
 31 32  1  0     0  0
 32 30  1  0     0  0
 33 26  1  0     0  0
 34 25  1  0     0  0
 35 29  1  0     0  0
 36 28  1  0     0  0
 14 15  1  0     0  0
 35 33  2  0     0  0
 13 16  1  0     0  0
 36 34  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.79588001734407

><pIC50 value against TTDR01167>
6.10790539730952

$$$$

          11280715462D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    1.0792   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -0.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7917   -0.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6417    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417    1.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3500   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    0.4083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750    0.8208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2208   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    0.3958    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  5  1  0     0  0
  5 12  1  0     0  0
  6  1  2  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11 13  1  0     0  0
 12 14  2  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15  9  1  0     0  0
 16  2  1  0     0  0
 17  2  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20 18  1  0     0  0
 21 19  2  0     0  0
 22 21  1  0     0  0
  5 11  2  0     0  0
 20 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.0087739243075

><pIC50 value against TTDR01167>
7.0087739243075

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    1.7792    0.1000    0.0000 N   0  0
    4.6417    0.1333    0.0000 C   0  0
    5.8042   -0.5375    0.0000 N   0  0
    1.0542   -2.7792    0.0000 C   0  0
    3.2042   -1.5000    0.0000 N   0  0
    2.4875    0.5208    0.0000 C   0  0
    1.7792   -2.2917    0.0000 N   0  0
    0.3417   -1.5292    0.0000 N   0  0
    4.9792   -0.6250    0.0000 C   0  0
    0.3292    0.0833    0.0000 C   0  0
    3.2042   -2.3542    0.0000 C   0  0
    1.0375    0.5083    0.0000 C   0  0  2  0  0  0
    3.1917    0.1208    0.0000 C   0  0  2  0  0  0
    5.9667    0.2708    0.0000 C   0  0
    5.2625    0.6958    0.0000 C   0  0
    0.3417   -2.3542    0.0000 C   0  0  2  0  0  0
    0.3292   -0.7250    0.0000 C   0  0
    3.9167    0.5375    0.0000 C   0  0
    2.5042   -2.7792    0.0000 C   0  0  2  0  0  0
    1.0542   -3.6042    0.0000 O   0  0
   -0.3958    0.5083    0.0000 O   0  0
    2.4667    1.3458    0.0000 O   0  0
    3.9292   -2.7792    0.0000 O   0  0
    6.0667   -4.0042    0.0000 C   0  0
    6.0667   -4.8167    0.0000 O   0  0
    6.3542   -1.1625    0.0000 O   0  0
    1.0375    1.3458    0.0000 C   0  0  2  0  0  0
    6.7917   -3.6042    0.0000 C   0  0
   -0.3750   -1.1125    0.0000 C   0  0
    6.7792   -2.7917    0.0000 F   0  0
    6.6917    0.6958    0.0000 C   0  0
    5.2625    1.5208    0.0000 C   0  0
   -0.3750   -2.7625    0.0000 C   0  0
    2.4875   -3.6042    0.0000 C   0  0
    5.3667   -3.6042    0.0000 C   0  0
    0.3125    1.7500    0.0000 C   0  0
    1.7417    1.7708    0.0000 C   0  0
    7.4875   -3.9917    0.0000 C   0  0
    6.3542   -1.9875    0.0000 C   0  0
    3.2042   -4.0042    0.0000 C   0  0
    4.6417   -4.0042    0.0000 C   0  0
   -1.0833   -1.5292    0.0000 C   0  0
    3.9292   -3.6042    0.0000 C   0  0
    6.6917    1.5208    0.0000 C   0  0
    5.9667    1.9375    0.0000 C   0  0
    0.3125    2.5833    0.0000 C   0  0
   -1.0833   -2.3542    0.0000 C   0  0
    1.7211    0.9702    0.0000 H   0  0
    3.2510    0.9437    0.0000 H   0  0
    0.3335   -3.1792    0.0000 H   0  0
    3.1886   -3.2399    0.0000 H   0  0
    1.0233    2.1707    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 35  1  0
 25 24  2  0
 26  3  1  0
 12 27  1  6
 28 24  1  0
 29  8  1  0
 30 28  1  0
 31 14  2  0
 32 15  2  0
 16 33  1  1
 19 34  1  6
 35 41  1  0
 36 27  1  0
 27 37  1  6
 38 28  1  0
 39 26  1  0
 40 34  1  0
 41 43  1  0
 42 29  1  0
 43 40  1  0
 44 45  2  0
 45 32  1  0
 46 36  1  0
 47 42  1  0
 14  3  1  0
  4  7  1  0
 33 47  1  0
 44 31  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 27 52  1  1
M  END

><pIC50 value against TTDS00095>
9

><pIC50 value against TTDR01167>
9

$$$$

  SciTegic01311317052D

 29 30  0  0  0  0            999 V2000
   25.8097  -16.2631    0.0000 C   0  0
   25.8198  -15.4382    0.0000 N   0  0
   26.5191  -16.6843    0.0000 O   0  0
   26.5392  -15.0345    0.0000 O   0  0
   17.9550  -16.7145    0.0000 C   0  0
   17.9537  -17.5421    0.0000 C   0  0
   18.6667  -17.9549    0.0000 C   0  0
   19.3860  -17.5416    0.0000 C   0  0
   19.3828  -16.7106    0.0000 C   0  0
   18.6647  -16.3017    0.0000 C   0  0
   20.0952  -16.2945    0.0000 N   0  0
   20.8117  -16.7034    0.0000 C   0  0
   21.5240  -16.2874    0.0000 C   0  0
   20.8158  -17.5284    0.0000 O   0  0
   22.2405  -16.6964    0.0000 C   0  0
   21.5200  -15.4625    0.0000 O   0  0
   22.9529  -16.2804    0.0000 C   0  0
   23.6694  -16.6893    0.0000 C   0  0
   24.3818  -16.2732    0.0000 C   0  0
   25.0982  -16.6822    0.0000 C   0  0
   22.2324  -15.0465    0.0000 C   0  0
   22.2282  -14.2215    0.0000 C   0  0
   22.9430  -13.8076    0.0000 C   0  0
   22.9392  -12.9834    0.0000 C   0  0
   22.2222  -12.5737    0.0000 C   0  0
   21.5074  -12.9942    0.0000 C   0  0
   21.5147  -13.8169    0.0000 C   0  0
   22.2170  -11.7487    0.0000 O   0  0
   21.5001  -11.3408    0.0000 C   0  0
 13 15  1  0
 13 16  1  0
  8  9  1  0
 15 17  1  0
  1  3  2  0
 17 18  1  0
  9 10  2  0
 18 19  1  0
 10  5  1  0
 19 20  1  0
 20  1  1  0
  5  6  2  0
 16 21  1  0
  9 11  1  0
 21 22  1  0
  1  2  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  6  7  1  0
 24 25  2  0
 12 13  1  0
 25 26  1  0
  2  4  1  0
 26 27  2  0
 27 22  1  0
 12 14  2  0
 25 28  1  0
  7  8  2  0
 28 29  1  0
M  END

><pIC50 value against TTDS00095>
7.27245874297144

><pIC50 value against TTDR01167>
7.69680394257951

$$$$

  CDK    9/16/09,10:4

 37 39  0  0  0  0  0  0  0  0999 V2000
   12.6925   -0.1788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4029    0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1205   -0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3970    1.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1264   -0.9941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8319    0.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5495   -0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2610    0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9786   -0.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6900    0.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4076   -0.1377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1143   -0.5501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8192    0.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0021   -0.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0112    0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9911    1.1139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2381    0.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4150   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4209   -2.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6974   -1.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1384   -2.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1445   -3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4341   -3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4398   -4.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1578   -5.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -4.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8625   -3.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7339    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2005    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9114    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4805    1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6564    1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2624    0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6985   -0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5211   -0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3079   -0.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831   -0.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 18  1  0  0  0  0 
  3  5  1  6  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  2  3  1  0  0  0  0 
 19 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  3  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
 11 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 11 14  2  0  0  0  0 
  2  4  2  0  0  0  0 
 28 29  2  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 30 31  2  0  0  0  0 
  7  8  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 16 29  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
 28 30  1  0  0  0  0 
 17 15  2  0  0  0  0 
 34 36  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.33724216831843

><pIC50 value against TTDR01167>
6.3767507096021

$$$$

          11280715202D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4250   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.1458   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8500   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5625   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8500    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5708    0.4583    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  6  1  0     0  0
  5  2  1  0     0  0
  6 12  1  0     0  0
  7 14  1  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12 10  2  0     0  0
 13  1  1  0     0  0
 14 18  1  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17 13  1  0     0  0
 18 20  1  0     0  0
 19 17  1  0     0  0
 20 19  1  0     0  0
 21 16  2  0     0  0
 22 15  1  0     0  0
 23 21  1  0     0  0
  6 11  2  0     0  0
 23 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.20760831050175

><pIC50 value against TTDR01167>
6.20760831050175

$$$$

  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
    5.1521  -15.5370    0.0000 N   0  0
    2.9277  -14.4541    0.0000 C   0  0
    2.9266  -15.2815    0.0000 C   0  0
    3.6414  -15.6944    0.0000 C   0  0
    3.6396  -14.0414    0.0000 C   0  0
    5.1463  -14.1919    0.0000 N   0  0
    4.3550  -14.4505    0.0000 C   0  0
    4.3575  -15.2836    0.0000 C   0  0
    5.6367  -14.8601    0.0000 C   0  0
    6.4617  -14.8554    0.0000 C   0  0
    6.8765  -15.5684    0.0000 C   0  0
    7.7007  -15.5641    0.0000 C   0  0
    8.1099  -14.8467    0.0000 C   0  0
    7.6890  -14.1323    0.0000 C   0  0
    6.8661  -14.1401    0.0000 C   0  0
    8.0949  -13.4140    0.0000 C   0  0
    8.9198  -13.4064    0.0000 C   0  0
    9.3257  -12.6882    0.0000 C   0  0
   10.1507  -12.6806    0.0000 N   0  0
    8.9067  -11.9775    0.0000 O   0  0
   10.5698  -13.3912    0.0000 O   0  0
    5.5479  -16.2609    0.0000 C   0  0  2  0  0  0
    5.1202  -16.9642    0.0000 C   0  0
    5.5125  -17.6858    0.0000 C   0  0
    6.3376  -17.7092    0.0000 C   0  0
    6.7687  -17.0047    0.0000 N   0  0
    6.3748  -16.2768    0.0000 C   0  0
    7.5934  -17.0266    0.0000 C   0  0
  3  4  1  0
 13 14  1  0
  4  8  2  0
 14 15  2  0
 15 10  1  0
  2  3  2  0
 14 16  1  0
  6  7  1  0
 16 17  2  0
  8  1  1  0
 17 18  1  0
  1  9  1  0
 18 19  1  0
  9  6  2  0
 18 20  2  0
  7  5  2  0
 19 21  1  0
  9 10  1  0
 22  1  1  1
 22 23  1  0
  5  2  1  0
 10 11  2  0
  7  8  1  0
 11 12  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 13  2  0
 26 28  1  0
M  END

><pIC50 value against TTDS00095>
8

><pIC50 value against TTDR01167>
7

$$$$

          11280715482D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    3.6375  -21.3917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1500  -20.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500  -22.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667  -20.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667  -21.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625  -21.3917    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125  -19.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750  -20.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500  -22.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042  -19.9375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2083  -20.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042  -22.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7000  -20.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4958  -20.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500  -20.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250  -20.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000  -19.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750  -22.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375  -19.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083  -19.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9375  -20.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208  -20.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9375  -21.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333  -20.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417  -20.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417  -19.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917  -22.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542  -22.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667  -23.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667  -20.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667  -19.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042  -22.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917  -23.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792  -19.9542    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  1  1     0  0
  7 13  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  2  2  0     0  0
 11 14  1  0     0  0
 12  3  2  0     0  0
 13  8  1  0     0  0
 14 16  2  0     0  0
 15  4  2  0     0  0
 16 21  1  0     0  0
 17  7  2  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20 11  2  0     0  0
 21 15  1  0     0  0
 22 11  1  0     0  0
 23  9  1  0     0  0
 24 22  1  0     0  0
 25 19  2  0     0  0
 26 19  1  0     0  0
 27 18  1  0     0  0
 28 18  2  0     0  0
 29 28  1  0     0  0
 30 25  1  0     0  0
 31 26  2  0     0  0
 32 27  2  0     0  0
 33 29  2  0     0  0
 34 31  1  0     0  0
  5  4  1  0     0  0
 23 21  2  0     0  0
 33 32  1  0     0  0
 34 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.42136079003193

><pIC50 value against TTDR01167>
5.42136079003193

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    2.0517   -0.7366    0.0000 N   0  0
    4.9106   -0.7158    0.0000 C   0  0
    6.0717   -1.3900    0.0000 N   0  0
    1.3276   -3.6122    0.0000 C   0  0
    3.4749   -2.3471    0.0000 N   0  0
    2.7591   -0.3288    0.0000 C   0  0
    2.0517   -3.1378    0.0000 N   0  0
    0.6159   -2.3638    0.0000 N   0  0
    5.2477   -1.4732    0.0000 C   0  0
    0.6035   -0.7533    0.0000 C   0  0
    3.4749   -3.1877    0.0000 C   0  0
    1.3109   -0.3288    0.0000 C   0  0  2  0  0  0
    3.4624   -0.7283    0.0000 C   0  0  2  0  0  0
    6.2340   -0.5660    0.0000 C   0  0
    5.5306   -0.1540    0.0000 C   0  0
    0.6159   -3.1877    0.0000 C   0  0  2  0  0  0
    0.6035   -1.5606    0.0000 C   0  0
    4.1865   -0.3121    0.0000 C   0  0
    2.7758   -3.6122    0.0000 C   0  0  2  0  0  0
    1.3276   -4.4362    0.0000 O   0  0
    7.0288   -4.4320    0.0000 C   0  0
   -0.1207   -0.3413    0.0000 O   0  0
    2.7383    0.5077    0.0000 O   0  0
    4.1990   -3.6122    0.0000 O   0  0
    7.0080   -3.6122    0.0000 O   0  0
    6.6210   -2.0017    0.0000 O   0  0
    1.3109    0.4952    0.0000 C   0  0  2  0  0  0
    6.3214   -4.8357    0.0000 S   0  0
   -0.0999   -1.9476    0.0000 C   0  0
    6.9581   -0.1540    0.0000 C   0  0
    5.5306    0.6742    0.0000 C   0  0
   -0.0999   -3.6080    0.0000 C   0  0
    2.7591   -4.4362    0.0000 C   0  0
    7.7196   -4.8357    0.0000 C   0  0
    5.5806   -4.3987    0.0000 C   0  0
    0.5868    0.8989    0.0000 C   0  0
    2.0142    0.9197    0.0000 C   0  0
    6.6210   -2.8340    0.0000 C   0  0
    3.4749   -4.8482    0.0000 C   0  0
    4.9106   -4.8482    0.0000 C   0  0
   -0.8073   -2.3638    0.0000 C   0  0
    4.1990   -4.4362    0.0000 C   0  0
    6.9581    0.6742    0.0000 C   0  0
    6.2340    1.0820    0.0000 C   0  0
    0.5868    1.7229    0.0000 C   0  0
   -0.8073   -3.1877    0.0000 C   0  0
    1.9945    0.1331    0.0000 H   0  0
    3.5217    0.0946    0.0000 H   0  0
    0.6131   -4.0127    0.0000 H   0  0
    3.4589   -4.0749    0.0000 H   0  0
    1.2967    1.3201    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 28  1  0
 22 10  2  0
 23  6  2  0
 24 11  2  0
 25 21  2  0
 26  3  1  0
 12 27  1  6
 28 35  1  0
 29  8  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 21  1  0
 35 40  1  0
 36 27  1  0
 27 37  1  6
 38 26  1  0
 39 33  1  0
 40 42  1  0
 41 29  1  0
 42 39  1  0
 43 44  2  0
 44 31  1  0
 45 36  1  0
 46 41  1  0
 14  3  1  0
  4  7  1  0
 32 46  1  0
 43 30  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 27 51  1  1
M  END

><pIC50 value against TTDS00095>
8.52287874528034

><pIC50 value against TTDR01167>
8.52287874528034

$$$$

  CDK    9/16/09,9:45

 34 36  0  0  0  0  0  0  0  0999 V2000
    8.3430   -8.3878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1361   -8.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1622   -7.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856   -7.0509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8775   -7.7039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8748   -6.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5899   -7.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3056   -6.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3074   -6.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5874   -5.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8747   -6.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0644   -9.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0185   -5.6867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7339   -6.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4495   -5.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7338   -6.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1650   -6.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8807   -5.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5961   -6.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3118   -5.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0227   -6.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7384   -5.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4538   -6.0982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7385   -4.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1694   -5.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2518   -9.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686  -10.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -8.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560  -10.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773  -11.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116  -11.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2280  -11.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029  -10.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7597  -12.1153    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0 
 15 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  3  6  1  0  0  0  0 
 22 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
 23 25  1  0  0  0  0 
  1 12  1  0  0  0  0 
 12 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  9 13  1  0  0  0  0 
 26 28  1  0  0  0  0 
  6  7  2  0  0  0  0 
 27 29  2  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  7  8  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 27  1  0  0  0  0 
 14 16  2  0  0  0  0 
 32 34  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.15989390554324

><pIC50 value against TTDR01167>
8.35654732351381

$$$$

          11280715482D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   12.2125   -0.7917    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7250   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7250   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9417   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9417   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0375   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9792    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9792   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5125   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0792   -0.3792    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4500   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667    0.0333    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0292   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2667   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6792   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4417   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2667   -2.9292    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  4  2  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  5  2  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13 10  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16  9  1  0     0  0
 17 15  1  0     0  0
 18 16  2  0     0  0
 19 16  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
  5  4  1  0     0  0
 13  8  2  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.38090666937326

><pIC50 value against TTDR01167>
5.38090666937326

$$$$

  CDK    6/4/10,11:41

 28 30  0  0  0  0  0  0  0  0999 V2000
   14.4246  -23.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7089  -22.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7091  -21.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9975  -21.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2818  -21.9575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2823  -22.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9985  -23.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5701  -21.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5721  -20.7211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8588  -20.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1430  -20.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1450  -21.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8589  -21.9586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283  -20.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4279  -19.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7141  -20.7208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9994  -20.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4271  -24.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1428  -24.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1452  -25.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4315  -25.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4336  -26.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1498  -26.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8654  -26.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8598  -25.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1379  -22.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8536  -23.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1534  -27.7287    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 11 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2  3  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
  1 18  1  0  0  0  0 
  1  2  1  0  0  0  0 
 18 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  2  7  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
  3  4  1  0  0  0  0 
 22 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  4  5  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1 26  1  0  0  0  0 
 13  8  1  0  0  0  0 
 26 27  1  0  0  0  0 
  5  8  1  0  0  0  0 
 23 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.14874165128093

><pIC50 value against TTDR01167>
6.64975198166584

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    3.8487   -0.9964    0.0000 N   0  0
    6.7009   -0.9757    0.0000 C   0  0
    7.8593   -1.6483    0.0000 N   0  0
    3.1387   -3.8653    0.0000 C   0  0
    5.2852   -2.6073    0.0000 N   0  0
    4.5462   -0.5895    0.0000 C   0  0
    3.8487   -3.3921    0.0000 N   0  0
    2.4163   -2.6198    0.0000 N   0  0
    7.0372   -1.7354    0.0000 C   0  0
    2.3956   -1.0131    0.0000 C   0  0
    5.2852   -3.4626    0.0000 C   0  0
    3.1180   -0.5895    0.0000 C   0  0  2  0  0  0
    5.2686   -0.9964    0.0000 C   0  0  2  0  0  0
    8.0254   -0.8263    0.0000 C   0  0
    7.3155   -0.4234    0.0000 C   0  0
    2.4163   -3.4626    0.0000 C   0  0  2  0  0  0
    2.4039   -1.8184    0.0000 C   0  0
    5.9786   -0.5771    0.0000 C   0  0
    4.5629   -3.8653    0.0000 C   0  0  2  0  0  0
    3.1262   -4.6874    0.0000 O   0  0
    8.1208   -5.1067    0.0000 C   0  0
    1.6856   -0.6103    0.0000 O   0  0
    4.5380    0.2449    0.0000 O   0  0
    5.9910   -3.8653    0.0000 O   0  0
    8.1208   -5.9080    0.0000 O   0  0
    8.4116   -2.2544    0.0000 O   0  0
    8.8433   -4.6874    0.0000 N   0  0
    3.1055    0.2324    0.0000 C   0  0  2  0  0  0
    1.6981   -2.2046    0.0000 C   0  0
    9.5325   -5.0860    0.0000 O   0  0
    8.7478   -0.4234    0.0000 C   0  0
    7.3155    0.3985    0.0000 C   0  0
    1.6981   -3.8653    0.0000 C   0  0
    4.5629   -4.6874    0.0000 C   0  0
    7.4151   -4.6874    0.0000 C   0  0
    2.3832    0.6310    0.0000 C   0  0
    3.8238    0.6477    0.0000 C   0  0
    8.4074   -3.0931    0.0000 C   0  0
    6.6927   -5.1067    0.0000 C   0  0
    5.2686   -5.1067    0.0000 C   0  0
    0.9882   -2.6198    0.0000 C   0  0
    5.9910   -4.6874    0.0000 C   0  0
    8.0254    0.8179    0.0000 C   0  0
    8.7478    0.4193    0.0000 C   0  0
    2.3832    1.4531    0.0000 C   0  0
    0.9882   -3.4626    0.0000 C   0  0
    3.7939   -0.1165    0.0000 H   0  0
    5.3180   -0.1729    0.0000 H   0  0
    2.4173   -4.2876    0.0000 H   0  0
    5.2518   -4.3192    0.0000 H   0  0
    3.0973    1.0574    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 35  1  0
 22 10  2  0
 23  6  2  0
 24 11  2  0
 25 21  2  0
 26  3  1  0
 27 21  1  0
 12 28  1  6
 29  8  1  0
 30 27  1  0
 31 14  2  0
 32 15  2  0
 16 33  1  1
 19 34  1  6
 35 39  1  0
 36 28  1  0
 28 37  1  6
 38 26  1  0
 39 42  1  0
 40 34  1  0
 41 29  1  0
 42 40  1  0
 43 32  1  0
 44 43  2  0
 45 36  1  0
 46 41  1  0
 14  3  1  0
  4  7  1  0
 33 46  1  0
 44 31  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 28 51  1  1
M  END

><pIC50 value against TTDS00095>
9.69897000433602

><pIC50 value against TTDR01167>
9.69897000433602

$$$$

          11280715252D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -0.3750   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -3.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1333   -2.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3375   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2750   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7667   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4875   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750    1.3000    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  8  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8 11  1  0     0  0
  9  4  2  0     0  0
 10  5  1  0     0  0
 11 12  1  0     0  0
 12 19  1  0     0  0
 13 14  2  0     0  0
 14 18  1  0     0  0
 15  4  1  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18 11  2  0     0  0
 19 21  1  0     0  0
 20 15  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 20  1  0     0  0
 24 17  2  0     0  0
 25 16  1  0     0  0
 26 24  1  0     0  0
  6  7  2  0     0  0
  5 13  1  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.20760831050175

><pIC50 value against TTDR01167>
6.20760831050175

$$$$

  SciTegic04151115542D

 33 35  0  0  0  0            999 V2000
    7.7694  -12.0625    0.0000 C   0  0
    7.7682  -12.8898    0.0000 C   0  0
    8.4831  -13.3027    0.0000 C   0  0
    9.1995  -12.8894    0.0000 C   0  0
    9.1966  -12.0588    0.0000 C   0  0
    8.4813  -11.6497    0.0000 C   0  0
    7.0548  -11.6501    0.0000 O   0  0
    7.0546  -10.8251    0.0000 C   0  0
    9.9096  -11.6436    0.0000 C   0  0
   10.6256  -12.0534    0.0000 C   0  0
   10.6287  -12.8784    0.0000 C   0  0
   11.3447  -13.2882    0.0000 O   0  0
    8.4829  -14.1277    0.0000 C   0  0
    9.1972  -14.5404    0.0000 O   0  0
    9.1970  -15.3654    0.0000 C   0  0
    8.4820  -15.7734    0.0000 C   0  0
    8.4815  -16.5976    0.0000 C   0  0
    9.1964  -17.0111    0.0000 C   0  0
    9.9133  -16.5943    0.0000 C   0  0
    9.9104  -15.7715    0.0000 C   0  0
   10.6228  -15.3555    0.0000 N   0  0
   10.6188  -14.5305    0.0000 C   0  0
   11.3313  -14.1146    0.0000 C   0  0  1  0  0  0
    9.9024  -14.1215    0.0000 O   0  0
   12.0434  -14.5311    0.0000 C   0  0
   12.7602  -14.1227    0.0000 C   0  0
   13.4723  -14.5393    0.0000 C   0  0
   14.1891  -14.1309    0.0000 C   0  0
   14.9012  -14.5474    0.0000 C   0  0
   15.6181  -14.1390    0.0000 C   0  0
   16.3302  -14.5555    0.0000 N   0  0
   15.6228  -13.3140    0.0000 O   0  0
   17.0470  -14.1471    0.0000 O   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  5  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 23 22  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 23 25  1  6
 23 12  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
  3 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  2  0
  3  4  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00095>
6.99139982823808

><pIC50 value against TTDR01167>
8.40671393297954

$$$$

  CDK    9/16/09,9:44

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7912  -15.7574    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162  -15.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712  -14.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037  -14.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364  -14.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032  -16.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676  -17.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237  -16.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489  -14.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359  -15.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762  -13.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566  -13.1128    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776  -13.7172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758  -14.1131    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613  -17.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749  -18.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806  -17.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278  -18.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818  -19.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883  -19.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403  -18.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833  -18.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0  0  0  0 
  1  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  2  3  2  0  0  0  0 
 11 14  1  0  0  0  0 
  7 15  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 18  1  0  0  0  0 
 17  7  1  0  0  0  0 
  2  6  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 20  2  0  0  0  0 
  5  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.88605664769316

><pIC50 value against TTDR01167>
6.88605664769316

$$$$

  Mrv0541 04051115152D          

 19 19  0  0  0  0            999 V2000
   -5.1903    0.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    1.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759   -0.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -0.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544    0.3921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978   -0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833   -1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689   -0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 19 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END

><pIC50 value against TTDS00095>
8.88605664769316

><pIC50 value against TTDR01167>
9

$$$$

          11280715302D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -4.8958   -2.4000    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1583   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2833   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0958   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4708   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    2.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7792    0.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333    0.0958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4917    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917    1.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2042   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6958   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5333   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2917   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9000   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3542   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7417   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  7  2  0     0  0
  5  6  1  0     0  0
  6  8  2  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 14  2  0     0  0
 12 23  1  0     0  0
 13 21  1  0     0  0
 14 18  1  0     0  0
 15 17  2  0     0  0
 16 10  1  0     0  0
 17 13  1  0     0  0
 18 13  2  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21 12  1  0     0  0
 22  7  1  0     0  0
 23 25  1  0     0  0
 24 19  1  0     0  0
 25 24  1  0     0  0
 26 27  1  0     0  0
 27 22  2  0     0  0
  3  4  1  0     0  0
 20 26  2  0     0  0
 15 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.43179827593301

><pIC50 value against TTDR01167>
7.43179827593301

$$$$

  SciTegic01161211233D

 26 28  0  0  0  0            999 V2000
    2.2992  -22.0536    0.0000 C   0  0
   -3.4194  -22.0737    0.0000 C   0  0
   -2.7029  -21.6603    0.0000 C   0  0
   -1.9869  -22.0701    0.0000 C   0  0
   -1.2740  -21.6549    0.0000 N   0  0
   -1.9838  -22.8951    0.0000 O   0  0
   -0.5580  -22.0647    0.0000 C   0  0
    0.1549  -21.6495    0.0000 C   0  0
    0.8709  -22.0593    0.0000 C   0  0
    1.5839  -21.6442    0.0000 C   0  0
    2.3022  -22.8786    0.0000 C   0  0
    3.0182  -23.2885    0.0000 N   0  0
    1.5893  -23.2938    0.0000 O   0  0
    3.0212  -24.1135    0.0000 O   0  0
   -4.7325  -22.3532    0.0000 C   0  0
   -4.1818  -21.7400    0.0000 C   0  0
   -4.4378  -20.9586    0.0000 C   0  0
   -5.2442  -20.7892    0.0000 C   0  0
   -5.7940  -21.4073    0.0000 C   0  0
   -5.5351  -22.1864    0.0000 C   0  0
   -3.5101  -22.8978    0.0000 C   0  0
   -4.3176  -23.0735    0.0000 C   0  0
   -4.5678  -23.8592    0.0000 C   0  0
   -4.0113  -24.4699    0.0000 C   0  0
   -3.2016  -24.2897    0.0000 C   0  0
   -2.9552  -23.5042    0.0000 C   0  0
  7  8  1  0
 12 14  1  0
  2 16  1  0
 15 22  1  0
 21  2  1  0
  8  9  1  0
 15 16  2  0
  4  6  2  0
 16 17  1  0
  9 10  1  0
 17 18  2  0
 10  1  1  0
 18 19  1  0
  4  3  1  0
 19 20  2  0
 20 15  1  0
  2  3  2  0
  1 11  1  0
 21 22  2  0
  5  7  1  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
  4  5  1  0
 24 25  1  0
 11 13  2  0
 25 26  2  0
 26 21  1  0
M  END

><pIC50 value against TTDS00095>
8.79588001734407

><pIC50 value against TTDR01167>
8.69897000433602

$$$$

  CDK    9/16/09,10:8

 35 38  0  0  0  0  0  0  0  0999 V2000
   11.8165    0.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5604    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4530    1.5721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6390    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2858    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9889    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3081   -0.4637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7142    0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4173    0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1426    0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8457    0.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5711    0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2741    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5934   -0.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9995    0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0335   -0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0557   -1.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7365   -0.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4259    0.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0090    1.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1985    0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0213    0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7765    0.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    1.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7728    2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9483    2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5398    1.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9563    0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3482   -2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3684   -2.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0920   -3.3296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7969   -2.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7782   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1112   -4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  1  0  0  0  0 
 17 19  2  0  0  0  0 
  4  5  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 25  1  0  0  0  0 
  5  1  1  0  0  0  0 
 24 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 20  1  0  0  0  0 
  5 20  1  0  0  0  0 
  1  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  6  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  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 
 29 24  2  0  0  0  0 
 18 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  2  3  2  0  0  0  0 
 14 16  1  0  0  0  0 
  6  8  1  6  0  0  0 
 18 34  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 
 33 34  1  0  0  0  0 
  8 17  1  0  0  0  0 
 32 35  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.92081875395237

><pIC50 value against TTDR01167>
6.09691001300806

$$$$

  CDK    9/16/09,10:4

 32 34  0  0  0  0  0  0  0  0999 V2000
   -1.2375  -21.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201  -21.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140  -22.5587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914  -21.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088  -21.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203  -21.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377  -21.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492  -21.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667  -21.7026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734  -22.1149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782  -20.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612  -22.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255  -22.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430  -22.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195  -23.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020  -24.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4960  -25.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063  -25.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007  -26.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827  -26.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311  -26.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220  -25.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302  -20.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384  -20.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464  -21.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892  -21.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3714  -21.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756  -20.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998  -20.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157  -21.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6015  -21.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785  -21.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2  3  1  6  0  0  0 
 20 21  1  0  0  0  0 
  9 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  1 23  2  0  0  0  0 
  5  6  1  0  0  0  0 
  9 12  2  0  0  0  0 
  1  2  1  0  0  0  0 
  3 13  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26  1  1  0  0  0  0 
  6  7  1  0  0  0  0 
 25 27  1  0  0  0  0 
 13 14  2  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 15  1  0  0  0  0 
 29 30  2  0  0  0  0 
  7  8  1  0  0  0  0 
 30 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.49485002168009

><pIC50 value against TTDR01167>
5.74472749489669

$$$$

          11280715382D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.8833   -0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3583   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3625    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375   -0.1375    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 11  1  0     0  0
  5  3  1  0     0  0
  6  2  2  0     0  0
  7  4  2  0     0  0
  8  4  1  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11 14  1  0     0  0
 12  5  2  0     0  0
 13  3  2  0     0  0
 14 17  1  0     0  0
 15 10  1  0     0  0
 16 15  1  0     0  0
 17 16  1  0     0  0
 18 19  2  0     0  0
 19 13  1  0     0  0
 18 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.60554831917378

><pIC50 value against TTDR01167>
6.60554831917378

$$$$

          11280715252D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    4.2375    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3375    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5417    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1958   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8083   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833    0.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3625    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875    0.9750    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 10  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 18  1  0     0  0
 11  6  1  0     0  0
 12  5  2  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17  8  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 24 17  2  0     0  0
 25 16  2  0     0  0
  8  7  2  0     0  0
 25 24  1  0     0  0
 11 13  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.04575749056067

><pIC50 value against TTDR01167>
7.04575749056067

$$$$

          11280715302D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -4.4958   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4958   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2833   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4667    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2833   -1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.7708   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7833   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917    2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6125    1.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7833   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0625   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000    0.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3250    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250    1.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3250    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 13  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13 18  1  0     0  0
 14  9  2  0     0  0
 15 14  1  0     0  0
 16 24  1  0     0  0
 17 23  1  0     0  0
 18 22  2  0     0  0
 19 21  1  0     0  0
 20 11  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 16  1  0     0  0
 24 25  1  0     0  0
 25 14  1  0     0  0
  8  7  1  0     0  0
 12 15  2  0     0  0
 13 19  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.52287874528034

><pIC50 value against TTDR01167>
7.52287874528034

$$$$

  CDK    9/16/09,10:4

 30 31  0  0  0  0  0  0  0  0999 V2000
    5.5456   -6.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543   -5.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -6.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478   -4.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9775   -6.8292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808   -5.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3974   -5.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1120   -5.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8286   -5.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5385   -5.5701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2551   -5.9746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9643   -6.3891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6688   -5.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525   -6.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641   -5.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421   -4.7238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -5.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854   -5.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548   -4.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630   -5.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327   -4.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087   -4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -5.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -5.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -5.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675   -7.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741   -8.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509   -6.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594   -8.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5661   -9.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 16 19  1  0  0  0  0 
 18 17  1  0  0  0  0 
 17 15  2  0  0  0  0 
  8  9  1  0  0  0  0 
  3  5  1  6  0  0  0 
 18 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  3  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 18 20  1  0  0  0  0 
 11 13  2  0  0  0  0 
  5 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 14  2  0  0  0  0 
 26 28  2  0  0  0  0 
  2  4  2  0  0  0  0 
 27 29  1  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.60205999132796

><pIC50 value against TTDR01167>
6.69897000433602

$$$$

  CDK    9/16/09,9:49

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.6244   -5.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -6.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949   -6.0336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -5.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -4.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978   -5.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473   -5.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -6.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079   -6.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230   -5.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266   -4.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -5.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550   -4.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799   -5.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8835   -4.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6084   -5.0589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622   -3.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6296   -5.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769   -3.9507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411   -7.0487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661   -7.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -7.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808   -6.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015   -7.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210   -8.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9083   -6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265   -7.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  5  1  2  0  0  0  0 
 19 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 22  2  0  0  0  0 
 11  6  1  0  0  0  0 
 10 23  1  0  0  0  0 
  1  6  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  6  7  2  0  0  0  0 
 27 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.08301995267962

><pIC50 value against TTDR01167>
8.40011692792631

$$$$

  CDK    9/16/09,10:8

 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.6390    2.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    1.1997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998    1.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611    1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3672    2.3998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -1.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616   -1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1983   -0.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088    0.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    2.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245    2.4247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    1.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189    2.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    2.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769    2.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913    2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059    2.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913    3.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204    2.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 12 13  1  0  0  0  0 
  6  7  2  0  0  0  0 
 12 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 13 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  3  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
 14  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.52287874528034

><pIC50 value against TTDR01167>
8.52287874528034

$$$$

  CDK    9/16/09,9:47

 25 26  0  0  0  0  0  0  0  0999 V2000
   17.3402   -5.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3391   -6.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0539   -7.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7703   -6.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7675   -5.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0521   -5.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4804   -5.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1964   -5.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4773   -4.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9093   -5.5174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.6253   -5.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3383   -5.5120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.6284   -6.7522    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.0543   -5.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7672   -5.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6243   -7.1809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6236   -8.0059    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6167   -8.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4486   -8.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7986   -8.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8979   -9.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8906  -10.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6006  -10.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3194  -10.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3232   -9.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  2  0  0  0  0 
  8 10  1  0  0  0  0 
 18 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.7281583934635

><pIC50 value against TTDR01167>
6.41793663708829

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 26  0     1  0            999 V2000
   -1.5083    1.8750    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7958    2.2958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2208    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250    2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2250    3.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0750    1.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9167    3.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6375    1.9083    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2208    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6500    2.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6417    1.0833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9333    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9208   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6375   -0.1917    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 16  1  0     0  0
  1  6  1  6     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12 14  1  0     0  0
 13 10  1  0     0  0
 14  3  1  0     0  0
 15  4  1  0     0  0
 16 21  1  0     0  0
 17 12  1  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 25 18  1  0     0  0
 26 24  1  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.85387196432176

><pIC50 value against TTDR01167>
8.85387196432176

$$$$

  CDK    9/16/09,9:47

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.6694  -22.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6682  -23.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3831  -24.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0995  -23.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0966  -22.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3813  -22.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534  -24.2101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393  -23.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096  -22.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256  -22.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8064  -21.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2385  -22.5466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9545  -22.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6674  -22.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9576  -23.7814    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3834  -22.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0964  -22.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400  -22.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245  -24.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 10 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8 18  2  0  0  0  0 
  5  9  1  0  0  0  0 
  8 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.85078088734462

><pIC50 value against TTDR01167>
7.74472749489669

$$$$

  SciTegic01161211242D

111114  0  0  0  0            999 V2000
   -3.9458  -23.3875    0.0000 C   0  0
   -3.2333  -22.9750    0.0000 N   0  0
   -2.5208  -23.3833    0.0000 C   0  0
   -1.8083  -22.9708    0.0000 C   0  0
   -1.0958  -23.3792    0.0000 N   0  0
   -0.3833  -22.9667    0.0000 C   0  0
    0.3292  -23.3750    0.0000 C   0  0  1  0  0  0
    1.0417  -22.9625    0.0000 N   0  0
    1.7542  -23.3708    0.0000 C   0  0
    2.4667  -22.9583    0.0000 C   0  0  1  0  0  0
    3.1792  -23.3667    0.0000 N   0  0
    3.8917  -22.9542    0.0000 C   0  0
    4.6042  -23.3625    0.0000 C   0  0  1  0  0  0
    5.3167  -22.9500    0.0000 N   0  0
    6.0292  -23.3583    0.0000 C   0  0
    6.7417  -22.9458    0.0000 C   0  0  1  0  0  0
    7.4542  -23.3542    0.0000 N   0  0
    8.1667  -22.9417    0.0000 C   0  0
    8.8792  -23.3500    0.0000 C   0  0  1  0  0  0
    9.5917  -22.9375    0.0000 C   0  0
   10.3042  -23.3458    0.0000 C   0  0
   11.0167  -22.9333    0.0000 C   0  0  1  0  0  0
   -4.6608  -22.9759    0.0000 C   0  0
   -4.6618  -22.1509    0.0000 O   0  0
   -5.3748  -23.3892    0.0000 N   0  0
   -2.5190  -24.2083    0.0000 O   0  0
   -0.3851  -22.1417    0.0000 O   0  0
    0.3310  -24.2000    0.0000 C   0  0
   -0.3826  -24.6141    0.0000 C   0  0
    1.0464  -24.6109    0.0000 C   0  0
    1.7560  -24.1958    0.0000 O   0  0
    2.4649  -22.1333    0.0000 C   0  0
    3.1784  -21.7193    0.0000 C   0  0
    3.1766  -20.8943    0.0000 C   0  0
    3.8902  -20.4802    0.0000 C   0  0
    3.8884  -19.6552    0.0000 N   0  0
    3.8899  -22.1292    0.0000 O   0  0
    4.6060  -24.1875    0.0000 C   0  0
    3.8924  -24.6016    0.0000 C   0  0
    3.8942  -25.4266    0.0000 C   0  0
    3.1807  -25.8406    0.0000 N   0  0
    3.1825  -26.6656    0.0000 C   0  0
    2.4689  -27.0797    0.0000 N   0  0
    3.8978  -27.0766    0.0000 N   0  0
    6.0310  -24.1833    0.0000 O   0  0
    6.7399  -22.1208    0.0000 C   0  0
    7.4534  -21.7068    0.0000 C   0  0
    7.4516  -20.8818    0.0000 C   0  0
    8.1652  -20.4677    0.0000 C   0  0
    8.1634  -19.6427    0.0000 N   0  0
    8.1649  -22.1167    0.0000 O   0  0
    8.8810  -24.1750    0.0000 C   0  0
    8.1674  -24.5891    0.0000 C   0  0
    8.1692  -25.4141    0.0000 C   0  0
    7.4557  -25.8281    0.0000 C   0  0
    7.4575  -26.6531    0.0000 N   0  0
   10.3060  -24.1708    0.0000 O   0  0
   11.7316  -23.3450    0.0000 N   0  0
   11.0157  -22.1083    0.0000 C   0  0
   11.7297  -21.6950    0.0000 C   0  0
   11.7287  -20.8700    0.0000 C   0  0
   12.4426  -20.4566    0.0000 C   0  0
   12.4417  -19.6316    0.0000 N   0  0
   12.4456  -22.9316    0.0000 C   0  0
   13.1608  -23.3428    0.0000 C   0  0  2  0  0  0
   12.4446  -22.1066    0.0000 O   0  0
   13.4122  -24.1259    0.0000 C   0  0
   14.2372  -24.1307    0.0000 C   0  0
   14.4966  -23.3475    0.0000 C   0  0
   13.8320  -22.8589    0.0000 N   0  0
   13.8358  -22.0339    0.0000 C   0  0
   14.5521  -21.6247    0.0000 C   0  0
   13.1232  -21.6181    0.0000 O   0  0
   14.5559  -20.7997    0.0000 N   0  0
   15.2723  -20.3905    0.0000 C   0  0
   15.2761  -19.5655    0.0000 O   0  0
   15.9848  -20.8062    0.0000 C   0  0
   16.7012  -20.3970    0.0000 N   0  0
   17.4138  -20.8128    0.0000 C   0  0
   18.1301  -20.4036    0.0000 C   0  0
   17.4100  -21.6378    0.0000 O   0  0
   18.8427  -20.8194    0.0000 C   0  0
   19.5591  -20.4102    0.0000 C   0  0
   20.2718  -20.8258    0.0000 C   0  0
   20.5243  -21.6102    0.0000 N   0  0
   21.3493  -21.6136    0.0000 N   0  0
   21.6074  -20.8299    0.0000 N   0  0
   20.9419  -20.3424    0.0000 C   0  0
   22.3252  -20.4224    0.0000 C   0  0
   23.0326  -20.8431    0.0000 C   0  0
   23.7498  -20.4369    0.0000 C   0  0
   23.7567  -19.6110    0.0000 C   0  0
   23.0405  -19.1930    0.0000 C   0  0
   22.3262  -19.6016    0.0000 C   0  0
   24.4717  -19.1988    0.0000 C   0  0
   25.1468  -19.6730    0.0000 C   0  0
   25.8070  -19.1766    0.0000 N   0  0
   25.5389  -18.3969    0.0000 N   0  0
   24.7140  -18.4103    0.0000 N   0  0
   26.6320  -19.1807    0.0000 C   0  0
   27.0480  -18.4683    0.0000 C   0  0
   27.8730  -18.4723    0.0000 C   0  0
   28.2890  -17.7599    0.0000 C   0  0
   29.1140  -17.7639    0.0000 C   0  0
   29.5300  -17.0515    0.0000 C   0  0
   12.5708  -23.9250    0.0000 H   0  0
   30.3550  -17.0556    0.0000 C   0  0
   30.7710  -16.3431    0.0000 C   0  0
   30.3620  -15.6266    0.0000 O   0  0
   31.5960  -16.3472    0.0000 N   0  0
   32.0050  -17.0637    0.0000 O   0  0
 55 56  1  0
  3  4  1  0
 21 57  2  0
 28 29  1  0
 22 58  1  0
 14 15  1  0
 22 59  1  6
 28 30  1  0
 59 60  1  0
  7  8  1  0
 60 61  1  0
  9 31  2  0
 61 62  1  0
 15 16  1  0
 62 63  1  0
 10 32  1  6
 58 64  1  0
 64 65  1  0
 32 33  1  0
 64 66  2  0
 65 67  1  0
 16 17  1  0
 33 34  1  0
  8  9  1  0
 34 35  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 65  1  0
 17 18  1  0
 70 71  1  0
 35 36  1  0
 71 72  1  0
  4  5  1  0
 71 73  2  0
 12 37  2  0
 72 74  1  0
 18 19  1  0
 74 75  1  0
 13 38  1  1
 75 76  2  0
  9 10  1  0
 75 77  1  0
 38 39  1  0
 77 78  1  0
 19 20  1  0
 78 79  1  0
 39 40  1  0
 79 80  1  0
  2  3  1  0
 79 81  2  0
 40 41  1  0
 80 82  1  0
 20 21  1  0
 82 83  1  0
 41 42  1  0
 83 84  1  0
 84 85  1  0
 10 11  1  0
 42 43  2  0
 21 22  1  0
 42 44  1  0
 85 86  2  0
 86 87  1  0
 87 88  1  0
 88 84  2  0
  5  6  1  0
 87 89  1  0
 15 45  2  0
 89 90  2  0
  1 23  1  0
 90 91  1  0
 16 46  1  6
 91 92  2  0
 11 12  1  0
 92 93  1  0
 46 47  1  0
 93 94  2  0
 94 89  1  0
 95 96  2  0
 23 24  2  0
 47 48  1  0
  1  2  1  0
 48 49  1  0
 23 25  1  0
 96 97  1  0
 97 98  1  0
 98 99  2  0
 99 95  1  0
 92 95  1  0
 49 50  1  0
 97100  1  0
 12 13  1  0
100101  1  0
 18 51  2  0
101102  1  0
  3 26  2  0
102103  1  0
 19 52  1  1
103104  1  0
  6  7  1  0
104105  1  0
 52 53  1  0
 65106  1  6
  6 27  2  0
105107  1  0
 53 54  1  0
107108  1  0
 13 14  1  0
108109  2  0
 54 55  1  0
108110  1  0
  7 28  1  1
110111  1  0
M  END

><pIC50 value against TTDS00095>
7.60205999132796

><pIC50 value against TTDR01167>
6.14630178822383

$$$$

  SciTegic10121214052D

 52 54  0  0  1  0            999 V2000
    0.7606    0.5985    0.0000 N   0  0
    3.6161    0.6317    0.0000 C   0  0
    4.7757   -0.0416    0.0000 N   0  0
    0.0499   -2.2736    0.0000 C   0  0
    2.1988   -0.9976    0.0000 N   0  0
    1.4631    1.0183    0.0000 C   0  0
    0.7606   -1.7998    0.0000 N   0  0
   -0.6691   -1.0267    0.0000 N   0  0
    3.9527   -0.1247    0.0000 C   0  0
   -0.6858    0.5818    0.0000 C   0  0
    2.1988   -1.8621    0.0000 C   0  0
    5.0418   -3.5081    0.0000 P   0  0
    0.0291    1.0058    0.0000 C   0  0  2  0  0  0
    2.1821    0.6193    0.0000 C   0  0  2  0  0  0
    4.9420    0.7689    0.0000 C   0  0
    4.2313    1.1722    0.0000 C   0  0
   -0.6691   -1.8497    0.0000 C   0  0  2  0  0  0
   -0.6733   -0.2162    0.0000 C   0  0
    2.8929    1.0350    0.0000 C   0  0
    1.4838   -2.2736    0.0000 C   0  0  2  0  0  0
    5.4409   -2.8098    0.0000 O   0  5
    5.0418   -4.3186    0.0000 O   0  0
    0.0374   -3.0966    0.0000 O   0  0
   -1.4048    0.9934    0.0000 O   0  0
    1.4506    1.8413    0.0000 O   0  0
    2.9096   -2.2736    0.0000 O   0  0
    5.3286   -0.6650    0.0000 O   0  0
    5.7401   -3.9153    0.0000 O   0  0
    0.0167    1.8288    0.0000 C   0  0  2  0  0  0
   -1.3923   -0.6110    0.0000 C   0  0
    4.3393   -3.0966    0.0000 C   0  0
    6.2888   -1.1015    0.0000 K   0  3
    5.6652    1.1722    0.0000 C   0  0
    4.2313    2.0159    0.0000 C   0  0
   -1.3923   -2.2569    0.0000 C   0  0
    1.4755   -3.0966    0.0000 C   0  0
   -0.7065    2.2320    0.0000 C   0  0
    0.7357    2.2527    0.0000 C   0  0
    5.3286   -1.4880    0.0000 C   0  0
    3.6161   -3.5081    0.0000 C   0  0
    2.1863   -3.5081    0.0000 C   0  0
   -2.0949   -1.0267    0.0000 C   0  0
    2.9096   -3.0966    0.0000 C   0  0
    4.9420    2.4273    0.0000 C   0  0
    5.6652    2.0159    0.0000 C   0  0
   -0.7065    3.0757    0.0000 C   0  0
   -2.0949   -1.8497    0.0000 C   0  0
    0.7056    1.4780    0.0000 H   0  0
    2.2338    1.4427    0.0000 H   0  0
   -0.6773   -2.6746    0.0000 H   0  0
    2.1691   -2.7331    0.0000 H   0  0
    0.0068    2.6537    0.0000 H   0  0
  2 19  1  0
  3  9  1  0
  4 17  1  0
  5 14  1  0
  6  1  1  0
  7 20  1  0
  8 18  1  0
  9  2  2  0
 10 13  1  0
 11  5  1  0
 12 31  1  0
 13  1  1  0
 14  6  1  0
 15 16  1  0
 16  2  1  0
 17  8  1  0
 18 10  1  0
 14 19  1  6
 20 11  1  0
 21 12  1  0
 22 12  2  0
 23  4  2  0
 24 10  2  0
 25  6  2  0
 26 11  2  0
 27  3  1  0
 28 12  1  0
 13 29  1  6
 30  8  1  0
 31 40  1  0
 33 15  2  0
 34 16  2  0
 17 35  1  1
 20 36  1  6
 37 29  1  0
 29 38  1  6
 39 27  1  0
 40 43  1  0
 41 36  1  0
 42 30  1  0
 43 41  1  0
 44 34  1  0
 45 44  2  0
 46 37  1  0
 47 42  1  0
 15  3  1  0
  4  7  1  0
 35 47  1  0
 45 33  1  0
 13 48  1  1
 14 49  1  1
 17 50  1  6
 20 51  1  1
 29 52  1  1
M  CHG  2  21  -1  32   1
M  END

><pIC50 value against TTDS00095>
6.74472749489669

><pIC50 value against TTDR01167>
6.74472749489669

$$$$

          11280714592D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -1.1333    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    1.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8458    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2917    0.1708    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0042    0.1708    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1333   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250    0.5833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8458   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375    0.5833    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  4  1  0     0  0
  6  2  2  0     0  0
  7 17  1  0     0  0
  8  6  1  0     0  0
  9  3  2  0     0  0
 10  7  2  0     0  0
 11  3  1  0     0  0
 12  7  1  0     0  0
 13  1  2  0     0  0
 14 12  1  0     0  0
 15 13  1  0     0  0
 16 15  2  0     0  0
 17 19  1  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
 20 18  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
 16  6  1  0     0  0
  5  8  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.38721614328026

><pIC50 value against TTDR01167>
7.38721614328026

$$$$

          11280715152D 1   1.00000     0.00000     0

 42 45  0     1  0            999 V2000
   -2.7833   -0.2417    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.4958   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0083   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0708   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4875   -1.4917    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.2500   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750    0.4708    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.4250   -2.2042    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2875   -0.2625    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.2208   -0.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2250    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9000   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0208   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7125    0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5958   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7250   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9625    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1458   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1458   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9583   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9708   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3750   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  7  1  0     0  0
  5  9  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9 12  1  0     0  0
 10  1  1  0     0  0
 11  8  1  0     0  0
 12  6  1  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
  7 15  1  1     0  0
 16 29  1  0     0  0
 17  8  2  0     0  0
 18  9  2  0     0  0
 11 19  1  1     0  0
 20 16  2  0     0  0
 21 16  1  0     0  0
 22  1  1  0     0  0
 23 15  1  0     0  0
 24 19  1  0     0  0
 25 21  1  0     0  0
 10 26  1  6     0  0
 27 22  1  0     0  0
 12 28  1  1     0  0
 29 34  1  0     0  0
 30 23  2  0     0  0
 31 23  1  0     0  0
 32 24  1  0     0  0
 33 24  2  0     0  0
 34 36  1  0     0  0
 35 28  1  0     0  0
 36 35  1  0     0  0
 37 31  2  0     0  0
 38 32  2  0     0  0
 39 33  1  0     0  0
 40 30  1  0     0  0
 41 39  2  0     0  0
 42 37  1  0     0  0
 26 27  1  0     0  0
  5 11  1  0     0  0
 40 42  2  0     0  0
 41 38  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.69897000433602

><pIC50 value against TTDR01167>
8.69897000433602

$$$$

          11280715472D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.1083   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4542   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1750   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542    0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5375   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750    2.1333    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6042   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 12  1  0     0  0
  9  1  1  0     0  0
 10 16  1  0     0  0
 11  6  1  0     0  0
 12 11  1  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15  9  1  0     0  0
 16 15  1  0     0  0
 17 13  2  0     0  0
 18 14  1  0     0  0
 19 18  2  0     0  0
 17 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.82390874094432

><pIC50 value against TTDR01167>
5.82390874094432

$$$$

  CDK    12/20/10,14:45

 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.8750   -9.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -9.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -9.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458   -9.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875   -7.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167   -9.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -8.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8750  -10.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583   -7.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -9.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -9.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875  -10.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458  -10.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   -9.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -7.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625  -10.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -8.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -8.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -9.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875   -9.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -8.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -8.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -9.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -7.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5917  -10.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167   -7.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3 11  1  0  0  0  0 
  4  2  2  0  0  0  0 
  5  7  1  0  0  0  0 
  6 14  2  0  0  0  0 
  7  9  2  0  0  0  0 
  8  1  2  0  0  0  0 
  9 21  1  0  0  0  0 
 10  3  1  0  0  0  0 
 11  6  1  0  0  0  0 
 12  3  2  0  0  0  0 
 13  4  1  0  0  0  0 
 14  4  1  0  0  0  0 
 15  5  2  0  0  0  0 
 16  8  1  0  0  0  0 
 17  5  1  0  0  0  0 
 18 10  1  0  0  0  0 
 19 10  2  0  0  0  0 
 20  1  1  0  0  0  0 
 21 24  1  0  0  0  0 
 22  2  1  0  0  0  0 
 23 19  1  0  0  0  0 
 24 18  2  0  0  0  0 
 25  8  1  0  0  0  0 
 26 17  1  0  0  0  0 
 13 16  2  0  0  0  0 
 21 23  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.92081875395237

><pIC50 value against TTDR01167>
7.49485002168009

$$$$

  SciTegic01161211252D

 32 34  0  0  0  0            999 V2000
   13.5331   -1.7110    0.0000 N   0  0
   14.2495   -1.2977    0.0000 C   0  0
   14.2466   -0.4672    0.0000 N   0  0
   13.5313   -0.0580    0.0000 C   0  0
   12.8182   -1.2982    0.0000 C   0  0
   12.8206   -0.4726    0.0000 C   0  0
   12.1079   -0.0596    0.0000 C   0  0
   11.3924   -0.4711    0.0000 C   0  0
   11.3941   -1.2998    0.0000 C   0  0
   12.1074   -1.7090    0.0000 C   0  0
   10.6806   -1.7140    0.0000 O   0  0
    9.9652   -1.3032    0.0000 C   0  0
   10.6779   -0.0587    0.0000 O   0  0
    9.9635   -0.4713    0.0000 C   0  0
    9.2489   -0.0589    0.0000 C   0  0
    8.5345   -0.4716    0.0000 C   0  0
    7.8200   -0.0592    0.0000 C   0  0
    7.1056   -0.4718    0.0000 C   0  0
    6.3910   -0.0594    0.0000 C   0  0
    5.6766   -0.4721    0.0000 C   0  0
    5.6768   -1.2971    0.0000 O   0  0
    4.9621   -0.0597    0.0000 N   0  0
    4.2477   -0.4723    0.0000 O   0  0
   13.5277    0.7670    0.0000 N   0  0
   14.2404    1.1825    0.0000 C   0  0
   14.9561    0.7716    0.0000 C   0  0
   15.6683    1.1865    0.0000 C   0  0
   15.6652    2.0124    0.0000 C   0  0
   14.9440    2.4216    0.0000 C   0  0
   14.2347    2.0044    0.0000 C   0  0
   16.3844    0.7767    0.0000 C   0  0
   17.0958    0.3667    0.0000 C   0  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
  3  4  2  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  4  6  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 10  5  2  0
 20 22  1  0
  1  2  2  0
 22 23  1  0
  9 11  1  0
  4 24  1  0
  5  1  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 26 27  1  0
  8 13  1  0
 27 28  2  0
  2  3  1  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
 30 25  1  0
  6  7  2  0
 27 31  1  0
 14 15  1  0
 31 32  3  0
M  END

><pIC50 value against TTDS00095>
8.34678748622466

><pIC50 value against TTDR01167>
8.29242982390206

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
   15.2006   -7.8023    0.0000 N   0  0
   15.2052   -6.4572    0.0000 N   0  0
   14.4119   -6.7096    0.0000 C   0  0
   14.4080   -7.5429    0.0000 C   0  0
   15.6904   -7.1291    0.0000 C   0  0
   16.5154   -7.1308    0.0000 C   0  0
   16.9247   -7.8470    0.0000 C   0  0
   17.7489   -7.8490    0.0000 C   0  0
   18.1637   -7.1348    0.0000 C   0  0
   17.7482   -6.4171    0.0000 C   0  0
   16.9253   -6.4186    0.0000 C   0  0
   18.1596   -5.7020    0.0000 C   0  0
   18.9846   -5.7008    0.0000 C   0  0
   19.3961   -4.9857    0.0000 C   0  0
   20.2211   -4.9844    0.0000 N   0  0
   18.9825   -4.2718    0.0000 O   0  0
   20.6346   -5.6983    0.0000 O   0  0
   13.7118   -6.2733    0.0000 C   0  0
   13.6942   -7.9571    0.0000 C   0  0
   15.5903   -8.5294    0.0000 C   0  0
   15.1549   -9.2301    0.0000 C   0  0
   12.9802   -7.5428    0.0000 C   0  0
   12.2669   -7.9559    0.0000 C   0  0
   12.2680   -8.7818    0.0000 C   0  0
   12.9883   -9.1928    0.0000 C   0  0
   13.6986   -8.7773    0.0000 C   0  0
   15.5440   -9.9576    0.0000 N   0  0
   15.1062  -10.6535    0.0000 C   0  0
   15.4918  -11.3788    0.0000 C   0  0
   16.3166  -11.4098    0.0000 O   0  0
   16.7543  -10.7093    0.0000 C   0  0
   16.3671   -9.9778    0.0000 C   0  0
  2  3  1  0
 14 16  2  0
  7  8  1  0
 15 17  1  0
  4  1  1  0
  3 18  1  0
  8  9  2  0
  4 19  1  0
  1  5  1  0
  1 20  1  0
  9 10  1  0
 21 20  1  0
  5  2  2  0
 19 22  2  0
 10 11  2  0
 22 23  1  0
 11  6  1  0
 23 24  2  0
 24 25  1  0
 10 12  1  0
 25 26  2  0
 26 19  1  0
  5  6  1  0
 21 27  1  0
 27 28  1  0
 12 13  2  0
  3  4  2  0
 13 14  1  0
  6  7  2  0
 14 15  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END

><pIC50 value against TTDS00095>
7.50863830616573

><pIC50 value against TTDR01167>
6.92081875395237

$$$$

          11280715432D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -1.9208   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208    0.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6583    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708    1.0083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -1.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5042    1.0208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3583   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9292    0.1958    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.9083   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0708    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833    0.9833    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  4  2  0     0  0
  8  6  2  0     0  0
  9  3  1  0     0  0
 10 18  1  0     0  0
 11 13  1  0     0  0
 12  1  2  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17 14  2  0     0  0
 18 21  1  0     0  0
 19  9  2  0     0  0
 20 15  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
 23 19  1  0     0  0
 17  9  1  0     0  0
 23 16  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.49214412830417

><pIC50 value against TTDR01167>
7.02090709936167

$$$$

  CDK    9/16/09,9:45

 31 33  0  0  0  0  0  0  0  0999 V2000
   -5.4776   -3.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6857   -2.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598   -1.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4352   -1.7209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9424   -2.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483   -1.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224   -0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413   -0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484   -0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7603   -3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2272   -4.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078   -5.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799   -5.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676   -5.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8858   -4.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200   -4.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -0.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937   -1.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353   -0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0499   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175   -0.7698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033    0.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
  3  4  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  4  5  2  0  0  0  0 
  9 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 20 22  2  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  1  0  0  0  0 
  3  6  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
  1 12  1  0  0  0  0 
 25 26  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 
  6  7  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 30  2  0  0  0  0 
  2  3  2  0  0  0  0 
 29 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.94692155651658

><pIC50 value against TTDR01167>
8.31875876262441

$$$$

          08180812482D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    5.2485   -2.1124    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2474   -2.9398    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9622   -3.3527    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6786   -2.9393    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6758   -2.1088    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9604   -1.6997    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5326   -3.3517    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5319   -4.1767    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8171   -4.5887    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2461   -4.5898    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2454   -5.4148    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9609   -4.1779    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6750   -4.5909    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1030   -4.1756    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3882   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1036   -3.3506    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6740   -4.1745    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9593   -4.5864    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2451   -4.1733    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4697   -4.5853    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1838   -4.1722    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8986   -4.5841    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6128   -4.1711    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8993   -5.4091    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3276   -4.5830    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3887   -1.6936    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2777   -0.6956    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4715   -0.8703    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6929   -1.4086    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1436   -2.0233    0.0000 C   0  0  0  0  0  0           0  0  0
 15 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 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  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 10 12  1  0     0  0
 23 25  1  0     0  0
  6  1  1  0     0  0
  5 26  1  0     0  0
 26 30  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 29 27  1  0     0  0
 27 28  1  0     0  0
 28 26  2  0     0  0
  9 14  1  0     0  0
  2  7  1  0     0  0
 29 30  2  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  2  0     0  0
  8  7  1  1     0  0
M  END

><pIC50 value against TTDS00095>
5.19722627470802

><pIC50 value against TTDR01167>
5.94692155651658

$$$$

  CDK    9/16/09,9:47

 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.6909    1.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493    1.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653    1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    2.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    1.9726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    1.9780    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973    0.7378    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0232    1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068    0.3091    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -0.0958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -0.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    1.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508    1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566    0.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9616    1.5821    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 11 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  7  9  2  0  0  0  0 
 16 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  1  0  0  0  0 
  8 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 23 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.2298847052129

><pIC50 value against TTDR01167>
6.46852108295774

$$$$

  SciTegic06141115222D

 17 17  0  0  0  0            999 V2000
    2.2708   -6.7281    0.0000 C   0  0
    2.2713   -5.9003    0.0000 C   0  0
    2.9886   -5.4820    0.0000 C   0  0
    2.9829   -4.6524    0.0000 C   0  0
    3.7003   -4.2340    0.0000 C   0  0
    3.6985   -3.4023    0.0000 C   0  0
    1.5534   -7.1464    0.0000 O   0  0
    2.9938   -7.1392    0.0000 N   0  0
    4.4158   -2.9839    0.0000 S   0  3
    5.1349   -3.3973    0.0000 C   0  0
    5.1407   -4.2269    0.0000 C   0  0
    5.8575   -4.6363    0.0000 C   0  0
    6.5748   -4.2181    0.0000 C   0  0
    6.5754   -3.3901    0.0000 C   0  0
    5.8524   -2.9790    0.0000 C   0  0
    2.9959   -7.9714    0.0000 O   0  0
    4.4133   -2.1581    0.0000 O   0  5
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  2  0
  1  8  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
  9 10  1  0
  6  9  1  0
  8 16  1  0
  1  2  1  0
  9 17  1  0
M  CHG  2   9   1  17  -1
M  END

><pIC50 value against TTDS00095>
5.11350927482752

><pIC50 value against TTDR01167>
5.11350927482752

$$$$

  CDK    9/16/09,9:55

 23 25  0  0  0  0  0  0  0  0999 V2000
   20.1816   -2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9650   -2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6550   -3.2570    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.2983   -2.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0057   -1.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2453   -3.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5338   -2.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2389   -4.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8158   -2.3796    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9495   -2.0822    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1220   -3.5101    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.0083   -3.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0987   -3.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9007   -4.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3109   -3.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7623   -2.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2361   -4.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7471   -5.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0819   -6.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9033   -6.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3889   -5.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0515   -4.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2397   -7.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  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 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  7 11  1  0  0  0  0 
 20 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.16749108729376

><pIC50 value against TTDR01167>
6.06550154875643

$$$$

  CDK    9/16/09,9:55

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.3988    3.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720    1.8144    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152    2.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625    1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    2.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    2.6917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668    2.9890    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    1.5614    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    1.0958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396    2.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391    0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388   -0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214   -0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -1.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357   -1.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
  2  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 13 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 16  1  6  0  0  0 
  6  8  2  0  0  0  0 
 15 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 16 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 16  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.49485002168009

><pIC50 value against TTDR01167>
6.44369749923271

$$$$

  SciTegic12011114592D

 29 29  0  0  0  0            999 V2000
   19.1486    1.1500    0.0000 C   0  0
   19.1474    0.3227    0.0000 C   0  0
   19.8622   -0.0902    0.0000 C   0  0
   20.5787    0.3231    0.0000 C   0  0
   20.5758    1.1537    0.0000 C   0  0
   19.8604    1.5628    0.0000 C   0  0
   21.2887    1.5689    0.0000 C   0  0
   22.0047    1.1591    0.0000 C   0  0
   22.7177    1.5742    0.0000 C   0  0
   23.4337    1.1644    0.0000 N   0  0
   22.7145    2.3992    0.0000 O   0  0
   24.1466    1.5796    0.0000 O   0  0
   21.2938   -0.0882    0.0000 O   0  0
   19.8620   -0.9152    0.0000 C   0  0
   19.1475   -1.3275    0.0000 C   0  0
   19.1472   -2.1525    0.0000 C   0  0
   18.4327   -2.5649    0.0000 C   0  0
   19.8616   -2.5652    0.0000 C   0  0
   18.4326   -0.0893    0.0000 O   0  0
   17.7185    0.3238    0.0000 C   0  0
   17.0037   -0.0881    0.0000 C   0  0
   16.2895    0.3249    0.0000 C   0  0
   15.5747   -0.0870    0.0000 C   0  0
   14.8606    0.3261    0.0000 C   0  0
   14.1458   -0.0859    0.0000 C   0  0
   13.4316    0.3272    0.0000 C   0  0
   12.7169   -0.0847    0.0000 N   0  0
   13.4323    1.1522    0.0000 O   0  0
   12.0027    0.3283    0.0000 O   0  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 16 18  1  0
  8  9  1  0
  2 19  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
  9 11  2  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
  4 13  1  0
 26 27  1  0
  1  2  2  0
 26 28  2  0
  3 14  1  0
 27 29  1  0
M  END

><pIC50 value against TTDS00095>
7.36734028670609

><pIC50 value against TTDR01167>
7.79778422419887

$$$$

          11280715252D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -0.0250   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7208   -1.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7000   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.3667    0.0000 S   0  0  0  0  0  0           0  0  0
    7.1167   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542    0.0958    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  8  2  0     0  0
  7  3  1  0     0  0
  8 12  1  0     0  0
  9  4  2  0     0  0
 10 11  2  0     0  0
 11 14  1  0     0  0
 12 13  1  0     0  0
 13 17  1  0     0  0
 14 12  2  0     0  0
 15  4  1  0     0  0
 16  6  1  0     0  0
 17 20  1  0     0  0
 18 10  1  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
 23 16  2  0     0  0
 24 18  2  0     0  0
  5  7  2  0     0  0
  6 10  1  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.26760624017703

><pIC50 value against TTDR01167>
6.26760624017703

$$$$

          11280715482D 1   1.00000     0.00000     0

 25 27  0     1  0            999 V2000
   13.8417  -16.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   13.3542  -15.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3542  -16.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5667  -15.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5667  -16.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6667  -16.0500    0.0000 C   0  0  2  0  0  0           0  0  0
   11.8542  -16.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6042  -14.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0000  -15.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6125  -17.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125  -15.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8542  -15.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292  -15.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0792  -16.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0000  -14.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1417  -15.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792  -15.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1417  -16.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667  -15.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0792  -15.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9000  -16.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6625  -17.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0750  -18.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3125  -17.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9000  -18.1875    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  1  1     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9 11  1  0     0  0
 10  3  2  0     0  0
 11 13  2  0     0  0
 12  4  2  0     0  0
 13 16  1  0     0  0
 14  6  1  0     0  0
 15  9  2  0     0  0
 16 12  1  0     0  0
 17  9  1  0     0  0
 18  7  1  0     0  0
 19 17  1  0     0  0
 20  6  1  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23 22  1  0     0  0
 24 21  2  0     0  0
 25 23  2  0     0  0
  5  4  1  0     0  0
 18 16  2  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.60205999132796

><pIC50 value against TTDR01167>
6.60205999132796

$$$$

  SciTegic07111214012D

 27 27  0  0  0  0            999 V2000
    1.8727    1.7446    0.0000 C   0  0
    1.1560    1.3361    0.0000 C   0  0
    0.4438    1.7526    0.0000 C   0  0
    1.8773    2.5696    0.0000 O   0  0
    2.5849    1.3282    0.0000 N   0  0
    3.2994    1.7407    0.0000 O   0  0
   -2.9737    1.0171    0.0000 C   0  0
   -2.4850    1.6112    0.0000 N   0  0
   -1.7018    1.3519    0.0000 C   0  0
   -1.7064    0.5269    0.0000 C   0  0
   -2.4924    0.2763    0.0000 N   0  0
   -0.9851    1.7605    0.0000 C   0  0
   -0.2729    1.3440    0.0000 C   0  0
   -0.2775    0.5190    0.0000 C   0  0
   -0.9942    0.1105    0.0000 C   0  0
   -2.9092   -0.4356    0.0000 C   0  0
   -3.7342   -0.4306    0.0000 C   0  0
   -4.1510   -1.1426    0.0000 N   0  0
   -3.7020   -1.8347    0.0000 C   0  0
   -4.0770   -2.5696    0.0000 C   0  0
   -4.9760   -1.1376    0.0000 C   0  0
   -5.3928   -1.8496    0.0000 C   0  0
   -3.7981    1.0171    0.0000 C   0  0
   -4.2106    1.7316    0.0000 C   0  0
   -5.0356    1.7316    0.0000 C   0  0
   -5.4481    2.4461    0.0000 C   0  0
    5.4481    0.2591    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 12  2  0
 16 17  1  0
 19 20  1  0
 18 19  1  0
 21 22  1  0
 18 21  1  0
 17 18  1  0
 11 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7 23  1  0
  3 13  1  0
M  END

><pIC50 value against TTDS00095>
7.55284196865778

><pIC50 value against TTDR01167>
6.60730304674033

$$$$

  SciTegic10121214052D

 54 58  0  0  1  0            999 V2000
    4.1062    0.9281    0.0000 C   0  0
    4.9224    1.0151    0.0000 C   0  0
    0.1243   -0.2404    0.0000 C   0  0
    0.1367   -1.0732    0.0000 N   0  0
    5.0882    1.8355    0.0000 N   0  0
    1.5538   -0.2279    0.0000 N   0  0
    0.8494   -2.3038    0.0000 C   0  0
    0.8328    0.1823    0.0000 C   0  0  1  0  0  0
    2.9874   -1.0359    0.0000 N   0  0
    2.2665    0.1947    0.0000 C   0  0
    1.5662   -1.8936    0.0000 N   0  0
    2.9874   -1.8563    0.0000 C   0  0
    0.1367   -1.8936    0.0000 C   0  0  1  0  0  0
    2.9833   -0.2031    0.0000 C   0  0  2  0  0  0
    3.7664    1.6863    0.0000 C   0  0
    3.6960    0.2196    0.0000 C   0  0
    4.3755    2.2333    0.0000 C   0  0
    2.2665   -2.2541    0.0000 C   0  0  2  0  0  0
   -0.5967    0.1574    0.0000 O   0  0
    5.4818    0.4185    0.0000 C   0  0
    0.8494   -3.1366    0.0000 O   0  0
    2.2416    1.0151    0.0000 O   0  0
    3.6960   -2.2665    0.0000 O   0  0
    0.8204    1.0027    0.0000 C   0  0  2  0  0  0
    5.8215   -4.3672    0.0000 O   0  0
   -0.5925   -0.6506    0.0000 C   0  0
    5.8298   -3.5344    0.0000 C   0  0
    2.9874    1.9474    0.0000 C   0  0
   -0.5925   -2.3038    0.0000 C   0  0
    4.2056    3.0412    0.0000 C   0  0
    2.2416   -3.0869    0.0000 C   0  0
    6.2773    0.5925    0.0000 C   0  0
    5.2249   -0.3771    0.0000 C   0  0
    6.5508   -3.1366    0.0000 C   0  0
    5.1213   -3.1117    0.0000 C   0  0
    0.0994    1.4129    0.0000 C   0  0
    1.5289    1.4253    0.0000 C   0  0
    2.9708   -3.5095    0.0000 C   0  0
   -1.2927   -1.0732    0.0000 C   0  0
    4.4003   -3.5219    0.0000 C   0  0
    3.6794   -3.0993    0.0000 C   0  0
    2.8092    2.7429    0.0000 C   0  0
    7.2593   -3.5592    0.0000 C   0  0
   -1.2927   -1.8936    0.0000 C   0  0
    3.4183    3.3023    0.0000 C   0  0
    0.0912    2.2333    0.0000 C   0  0
    5.7801   -0.9862    0.0000 C   0  0
    6.8367   -0.0166    0.0000 C   0  0
    6.5880   -0.8121    0.0000 C   0  0
    1.5106    0.6527    0.0000 H   0  0
    0.1326   -2.7186    0.0000 H   0  0
    3.0289    0.6206    0.0000 H   0  0
    2.9287   -2.7462    0.0000 H   0  0
    0.8119    1.8277    0.0000 H   0  0
  2  1  2  0
  3  8  1  0
  4  3  1  0
  5  2  1  0
  6 10  1  0
  7 11  1  0
  8  6  1  0
  9 14  1  0
 10 14  1  0
 11 18  1  0
 12  9  1  0
 13  4  1  0
 14 16  1  6
 15  1  1  0
 16  1  1  0
 17 15  2  0
 18 12  1  0
 19  3  2  0
 20  2  1  0
 21  7  2  0
 22 10  2  0
 23 12  2  0
  8 24  1  6
 25 27  2  0
 26  4  1  0
 27 35  1  0
 28 15  1  0
 13 29  1  1
 30 17  1  0
 18 31  1  6
 32 20  1  0
 33 20  2  0
 34 27  1  0
 35 40  1  0
 36 24  1  0
 24 37  1  6
 38 31  1  0
 39 26  1  0
 40 41  1  0
 41 38  1  0
 42 28  2  0
 43 34  1  0
 44 39  1  0
 45 42  1  0
 46 36  1  0
 47 33  1  0
 48 32  2  0
 49 47  2  0
  5 17  1  0
 30 45  2  0
 48 49  1  0
  7 13  1  0
 44 29  1  0
  8 50  1  1
 13 51  1  6
 14 52  1  1
 18 53  1  1
 24 54  1  1
M  END

><pIC50 value against TTDS00095>
8.39794000867204

><pIC50 value against TTDR01167>
8.39794000867204

$$$$

  SciTegic01161211233D

 24 25  0  0  0  0            999 V2000
   17.8452  -12.5647    0.0000 C   0  0
   17.8475  -11.7408    0.0000 C   0  0
   17.1339  -11.3282    0.0000 C   0  0
   17.1350  -12.9787    0.0000 C   0  0
   24.2783  -12.9578    0.0000 C   0  0
   18.5598  -12.9778    0.0000 C   0  0
   19.2762  -12.5645    0.0000 C   0  0
   19.9922  -12.9743    0.0000 C   0  0
   20.7052  -12.5591    0.0000 N   0  0
   19.9954  -13.7993    0.0000 O   0  0
   21.4212  -12.9689    0.0000 C   0  0
   22.1341  -12.5537    0.0000 C   0  0
   22.8501  -12.9635    0.0000 C   0  0
   23.5630  -12.5483    0.0000 C   0  0
   24.2814  -13.7828    0.0000 C   0  0
   24.9974  -14.1927    0.0000 N   0  0
   23.5684  -14.1979    0.0000 O   0  0
   25.0004  -15.0177    0.0000 O   0  0
   16.4209  -12.5699    0.0000 C   0  0
   16.4186  -11.7415    0.0000 C   0  0
   15.7011  -11.3311    0.0000 C   0  0
   14.9854  -11.7480    0.0000 C   0  0
   14.9918  -12.5796    0.0000 C   0  0
   15.7099  -12.9862    0.0000 N   0  0
  1  6  1  0
 12 13  1  0
  3 20  2  0
 13 14  1  0
 14  5  1  0
  8  7  1  0
  6  7  2  0
  5 15  1  0
  1  2  2  0
 15 16  1  0
 19  4  2  0
 15 17  2  0
  8  9  1  0
 16 18  1  0
  4  1  1  0
  8 10  2  0
 19 20  1  0
 20 21  1  0
  9 11  1  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
 24 19  1  0
M  END

><pIC50 value against TTDS00095>
8.53760200210104

><pIC50 value against TTDR01167>
8.46852108295774

$$$$

  SciTegic02131210002D

 32 33  0  0  0  0            999 V2000
    3.8375  -13.8250    0.0000 C   0  0
    4.5520  -13.4125    0.0000 C   0  0
    3.1230  -13.4125    0.0000 C   0  0
    2.4086  -13.8250    0.0000 N   0  0
    1.6937  -13.4127    0.0000 C   0  0
    1.6779  -12.5860    0.0000 C   0  0
    0.8885  -12.3461    0.0000 N   0  0
    0.4164  -13.0227    0.0000 N   0  0
    0.9141  -13.6807    0.0000 C   0  0
    5.2664  -13.8250    0.0000 C   0  0
    5.9809  -13.4125    0.0000 C   0  0
    6.6954  -13.8250    0.0000 C   0  0
    7.4099  -13.4125    0.0000 C   0  0
    8.1243  -13.8250    0.0000 C   0  0
    8.8388  -13.4125    0.0000 N   0  0
    8.1243  -14.6500    0.0000 O   0  0
    9.5533  -13.8250    0.0000 O   0  0
   -0.4084  -13.0386    0.0000 C   0  0
   -0.8071  -13.7608    0.0000 C   0  0
   -1.6306  -13.7727    0.0000 C   0  0
   -2.0292  -14.4941    0.0000 C   0  0
   -1.6030  -15.2015    0.0000 C   0  0
   -0.7739  -15.1829    0.0000 C   0  0
   -0.3791  -14.4610    0.0000 C   0  0
    3.1230  -12.5875    0.0000 O   0  0
   -2.8541  -14.5095    0.0000 C   0  0
   -3.2799  -13.8029    0.0000 N   0  0
   -3.9812  -13.8021    0.0000 N   0  3
   -4.7105  -13.7730    0.0000 N   0  5
   -0.3453  -15.8878    0.0000 N   0  0
    0.2500  -15.9125    0.0000 N   0  3
    0.9396  -15.9063    0.0000 N   0  5
 14 16  2  0
  7  8  1  0
 15 17  1  0
  8  9  1  0
  8 18  1  0
  9  5  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  2 10  1  0
 20 21  1  0
  5  6  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  1  3  1  0
 23 24  2  0
 24 19  1  0
 11 12  1  0
  3 25  2  0
  1  2  1  0
 21 26  1  0
 12 13  1  0
 26 27  1  0
  3  4  1  0
 27 28  2  0
 13 14  1  0
 28 29  2  0
 23 30  1  0
 14 15  1  0
 30 31  2  0
  6  7  2  0
 31 32  2  0
M  CHG  4  28   1  29  -1  31   1  32  -1
M  END

><pIC50 value against TTDS00095>
7.00392634551473

><pIC50 value against TTDR01167>
6.56224943717961

$$$$

  SciTegic10121214052D

 47 49  0  0  1  0            999 V2000
    0.1038    0.3612    0.0000 C   0  0
    0.1163   -0.4608    0.0000 N   0  0
    2.9559    0.4068    0.0000 C   0  0  1  0  0  0
    2.9683   -0.4234    0.0000 N   0  0
    1.5361    0.3861    0.0000 N   0  0
    2.2460    0.8095    0.0000 C   0  0
    0.8262   -1.7062    0.0000 C   0  0
    0.8137    0.7971    0.0000 C   0  0  1  0  0  0
    1.5485   -1.2953    0.0000 N   0  0
    2.9683   -1.2496    0.0000 C   0  0
    0.1163   -1.2953    0.0000 C   0  0  1  0  0  0
    3.6782    0.8303    0.0000 C   0  0
    2.2460   -1.6564    0.0000 C   0  0  2  0  0  0
   -0.6185    0.7804    0.0000 O   0  0
    2.2335    1.6440    0.0000 O   0  0
    0.8262   -2.5324    0.0000 O   0  0
    4.4006    0.4234    0.0000 C   0  0
    3.6782   -1.6689    0.0000 O   0  0
    3.6658    1.6564    0.0000 O   0  0
    0.8013    1.6191    0.0000 C   0  0  2  0  0  0
    5.8079   -3.7612    0.0000 O   0  0
   -0.6185   -0.0498    0.0000 C   0  0
    5.8204   -2.9268    0.0000 C   0  0
    5.1105    0.8469    0.0000 C   0  0
   -0.6185   -1.7062    0.0000 C   0  0
    2.2335   -2.4784    0.0000 C   0  0
    6.5427   -2.5282    0.0000 C   0  0
    5.1105   -2.5158    0.0000 C   0  0
    0.0789    2.0176    0.0000 C   0  0
    1.5112    2.0425    0.0000 C   0  0
    5.0856    1.6772    0.0000 C   0  0
    5.8204    0.4484    0.0000 C   0  0
    2.9559   -2.8936    0.0000 C   0  0
   -1.3160   -0.4608    0.0000 C   0  0
    4.3881   -2.9143    0.0000 C   0  0
    3.6782   -2.4951    0.0000 C   0  0
    7.2526   -2.9434    0.0000 C   0  0
   -1.3160   -1.2953    0.0000 C   0  0
    0.0665    2.8479    0.0000 C   0  0
    6.5303    0.8718    0.0000 C   0  0
    5.7830    2.0923    0.0000 C   0  0
    6.5178    1.6938    0.0000 C   0  0
    3.7004    0.0514    0.0000 H   0  0
    0.1207    1.2447    0.0000 H   0  0
    0.1102   -2.1203    0.0000 H   0  0
    2.7815   -2.2840    0.0000 H   0  0
    0.7874    2.4440    0.0000 H   0  0
  2  1  1  0
  3  6  1  0
  4  3  1  0
  5  8  1  0
  6  5  1  0
  7 11  1  0
  8  1  1  0
  9  7  1  0
 10  4  1  0
 11  2  1  0
  3 12  1  1
 13  9  1  0
 14  1  2  0
 15  6  2  0
 16  7  2  0
 17 12  1  0
 18 10  2  0
 19 12  2  0
  8 20  1  6
 21 23  2  0
 22  2  1  0
 23 28  1  0
 24 17  1  0
 11 25  1  1
 13 26  1  6
 27 23  1  0
 28 35  1  0
 29 20  1  0
 20 30  1  6
 31 24  1  0
 32 24  2  0
 33 26  1  0
 34 22  1  0
 35 36  1  0
 36 33  1  0
 37 27  1  0
 38 34  1  0
 39 29  1  0
 40 32  1  0
 41 31  2  0
 42 40  2  0
 38 25  1  0
 10 13  1  0
 41 42  1  0
  3 43  1  6
  8 44  1  1
 11 45  1  6
 13 46  1  1
 20 47  1  1
M  END

><pIC50 value against TTDS00095>
6.59006687666871

><pIC50 value against TTDR01167>
6.59006687666871

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
   13.6677  -21.0658    0.0000 C   0  0
   13.6665  -21.8934    0.0000 C   0  0
   14.3794  -22.3064    0.0000 C   0  0
   15.0988  -21.8929    0.0000 C   0  0
   15.0956  -21.0618    0.0000 C   0  0
   14.3774  -20.6531    0.0000 C   0  0
   15.8081  -20.6458    0.0000 C   0  0
   16.5245  -21.0548    0.0000 C   0  0
   17.2370  -20.6386    0.0000 C   0  0
   17.9535  -21.0476    0.0000 N   0  0
   17.2329  -19.8138    0.0000 O   0  0
   18.6659  -20.6316    0.0000 O   0  0
   12.9514  -22.3049    0.0000 C   0  0
   12.2376  -21.8913    0.0000 N   0  0
   12.2436  -21.0614    0.0000 C   0  0
   11.5337  -20.6479    0.0000 C   0  0
   10.8163  -21.0559    0.0000 C   0  0
   10.8131  -21.8819    0.0000 C   0  0  2  0  0  0
   11.5275  -22.2999    0.0000 C   0  0
   10.0967  -22.2908    0.0000 C   0  0
    9.4469  -23.4589    0.0000 N   0  0
   10.1962  -23.1138    0.0000 C   0  0
    8.8871  -22.8528    0.0000 C   0  0
    9.2927  -22.1352    0.0000 C   0  0
    8.8740  -21.4273    0.0000 C   0  0
    8.0500  -21.4358    0.0000 C   0  0
    7.6464  -22.1581    0.0000 C   0  0
    8.0674  -22.8631    0.0000 C   0  0
   14.3781  -23.1314    0.0000 F   0  0
   10.9165  -23.5160    0.0000 C   0  0
   10.9283  -24.3409    0.0000 C   0  0
   11.6250  -23.0933    0.0000 C   0  0
   11.6234  -23.9250    0.0000 C   0  0
  8  9  1  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
 18 20  1  6
 20 24  1  0
  9 10  1  0
  2  3  1  0
 23 21  1  0
 21 22  1  0
 22 20  2  0
  9 11  2  0
  5  6  2  0
 23 24  2  0
 10 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
  2 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 28 23  1  0
 13 14  1  0
  3 29  1  0
 14 15  1  0
 22 30  1  0
  5  7  1  0
 30 31  1  0
  3  4  2  0
 30 32  1  0
  7  8  2  0
 30 33  1  0
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDR01167>
6.95860731484177

$$$$

          11280715322D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -1.5833    0.0958    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.5458   -0.9000    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3750    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7750   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7583    0.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3750   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5958   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -1.4500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8833   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6208    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9958   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0208    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.2167    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  1  2  0     0  0
  7  1  2  0     0  0
  8 18  1  0     0  0
  9  5  1  0     0  0
 10  8  2  0     0  0
 11  8  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  4  2  0     0  0
 15 11  1  0     0  0
 16 13  2  0     0  0
 17 14  1  0     0  0
 18 22  1  0     0  0
 19  9  1  0     0  0
 20 16  1  0     0  0
 21 12  1  0     0  0
 22 24  1  0     0  0
 23 21  1  0     0  0
 24 23  1  0     0  0
  4  5  1  0     0  0
  9 20  2  0     0  0
 19 17  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8

><pIC50 value against TTDR01167>
8

$$$$

  CDK    9/16/09,10:4

 35 38  0  0  0  0  0  0  0  0999 V2000
   10.6610    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3784    0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3845   -0.5172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0899    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8073    0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5188    0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2363    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9477    0.7462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6652    0.3389    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3718   -0.0734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0767    1.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2597   -0.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6730   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   -0.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6789   -1.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3965   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4024   -2.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6921   -3.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6978   -4.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4158   -4.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1296   -4.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1204   -3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683    1.5394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9092    0.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3527    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7614    1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3427    2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5156    2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090    1.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5298    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916    2.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101    2.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078    1.0035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2  3  1  6  0  0  0 
 20 21  1  0  0  0  0 
  9 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  1 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 12  2  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24  1  2  0  0  0  0 
  1  2  1  0  0  0  0 
  3 13  1  0  0  0  0 
 25 26  2  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  2  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 15  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
 31 32  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  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 
 35 31  1  0  0  0  0 
 29 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.69897000433602

><pIC50 value against TTDR01167>
6.31875876262441

$$$$

  CDK    9/16/09,10:4

 31 34  0  0  0  0  0  0  0  0999 V2000
   -1.6516  -13.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388  -13.1027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228  -13.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230  -14.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922  -14.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061  -14.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003  -13.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845  -13.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949  -15.5699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107  -15.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134  -16.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238  -15.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984  -17.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008  -18.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172  -18.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326  -18.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268  -17.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210  -19.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084  -19.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373  -19.6880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361  -13.2653    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196  -13.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333  -14.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493  -14.3436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446  -13.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562  -13.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804  -13.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3953  -13.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9798  -14.6485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570  -14.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411  -20.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
 15 16  1  0  0  0  0 
  8  3  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 11  1  0  0  0  0 
 15 18  1  0  0  0  0 
  5  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  1 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24  1  2  0  0  0  0 
 10 12  2  0  0  0  0 
 22 25  1  0  0  0  0 
  1  2  1  0  0  0  0 
 25 26  2  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  6  7  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 
  3  4  2  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
 14 15  2  0  0  0  0 
 20 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.67778070526608

><pIC50 value against TTDR01167>
7.04095860767891

$$$$

  SciTegic10121214052D

 53 56  0  0  1  0            999 V2000
    3.8285    0.1122    0.0000 N   0  0
    6.6844    0.1455    0.0000 C   0  0
    7.8359   -0.5280    0.0000 N   0  0
    3.1094   -2.7602    0.0000 C   0  0
    5.2544   -1.4840    0.0000 N   0  0
    4.5311    0.5321    0.0000 C   0  0
    3.8285   -2.2863    0.0000 N   0  0
    2.3986   -1.5132    0.0000 N   0  0
    7.0128   -0.6111    0.0000 C   0  0
    2.3736    0.0956    0.0000 C   0  0
    5.2544   -2.3487    0.0000 C   0  0
    3.0928    0.5196    0.0000 C   0  0  2  0  0  0
    8.1102   -3.9948    0.0000 P   0  0
    5.2419    0.1330    0.0000 C   0  0  2  0  0  0
    8.0104    0.2826    0.0000 C   0  0
    7.2996    0.6859    0.0000 C   0  0
    2.3986   -2.3362    0.0000 C   0  0  2  0  0  0
    2.3861   -0.7108    0.0000 C   0  0
    5.9610    0.5487    0.0000 C   0  0
    4.5436   -2.7602    0.0000 C   0  0  2  0  0  0
    3.1052   -3.5833    0.0000 O   0  0
    8.1102   -4.8055    0.0000 O   0  0
    1.6586    0.5071    0.0000 O   0  0
    4.5144    1.3551    0.0000 O   0  0
    5.9777   -2.7602    0.0000 O   0  0
    8.3970   -1.1515    0.0000 O   0  0
    8.5093   -3.2965    0.0000 O   0  0
    8.8044   -4.4022    0.0000 O   0  0
    3.0845    1.3427    0.0000 C   0  0  2  0  0  0
    1.6753   -1.0974    0.0000 C   0  0
    7.3994   -3.5833    0.0000 C   0  0
    8.7296    0.6859    0.0000 C   0  0
    7.2996    1.5214    0.0000 C   0  0
    1.6753   -2.7436    0.0000 C   0  0
    4.5394   -3.5833    0.0000 C   0  0
    2.3612    1.7459    0.0000 C   0  0
    3.7953    1.7667    0.0000 C   0  0
    8.3970   -1.9746    0.0000 C   0  0
    9.5028   -3.9948    0.0000 C   0  0
    9.3199   -3.2840    0.0000 C   0  0
    6.6844   -3.9948    0.0000 C   0  0
    5.2544   -3.9948    0.0000 C   0  0
    0.9727   -1.5132    0.0000 C   0  0
    5.9777   -3.5833    0.0000 C   0  0
    8.0104    1.9413    0.0000 C   0  0
    8.7296    1.5214    0.0000 C   0  0
    2.3612    2.5815    0.0000 C   0  0
    0.9727   -2.3362    0.0000 C   0  0
    3.5748    1.1399    0.0000 H   0  0
    5.3028    0.9438    0.0000 H   0  0
    2.3656   -3.1944    0.0000 H   0  0
    5.1279   -3.4405    0.0000 H   0  0
    2.8381    2.2481    0.0000 H   0  0
  2 19  1  0
  3  9  1  0
  4 17  1  0
  5 14  1  0
  6  1  1  0
  7 20  1  0
  8 18  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13 31  1  0
 14  6  1  0
 15 16  1  0
 16  2  1  0
 17  8  1  0
 18 10  1  0
 14 19  1  6
 20 11  1  0
 21  4  2  0
 22 13  2  0
 23 10  2  0
 24  6  2  0
 25 11  2  0
 26  3  1  0
 27 13  1  0
 28 13  1  0
 12 29  1  6
 30  8  1  0
 31 41  1  0
 32 15  2  0
 33 16  2  0
 17 34  1  1
 20 35  1  6
 36 29  1  0
 29 37  1  6
 38 26  1  0
 39 28  1  0
 40 27  1  0
 41 44  1  0
 42 35  1  0
 43 30  1  0
 44 42  1  0
 45 33  1  0
 46 45  2  0
 47 36  1  0
 48 43  1  0
 15  3  1  0
  4  7  1  0
 34 48  1  0
 46 32  1  0
 12 49  1  1
 14 50  1  1
 17 51  1  6
 20 52  1  1
 29 53  1  1
M  END

><pIC50 value against TTDS00095>
6.34678748622466

><pIC50 value against TTDR01167>
6.34678748622466

$$$$

  SciTegic01161211252D

 30 32  0  0  0  0            999 V2000
   -2.1007    2.6719    0.0000 C   0  0
   -2.1018    1.8438    0.0000 C   0  0
   -1.3859    1.4328    0.0000 C   0  0
   -0.6684    1.8443    0.0000 C   0  0
   -0.6713    2.6754    0.0000 C   0  0
   -1.3877    3.0870    0.0000 C   0  0
    0.0478    1.4347    0.0000 N   0  0
    0.7626    1.8466    0.0000 C   0  0
    1.4747    1.4370    0.0000 C   0  0
    0.7613    2.6722    0.0000 O   0  0
    2.1864    1.8503    0.0000 C   0  0
    2.9000    1.4438    0.0000 C   0  0
    3.6136    1.8545    0.0000 C   0  0
    4.3271    1.4479    0.0000 C   0  0
    5.0414    1.8609    0.0000 C   0  0
    5.7582    1.4524    0.0000 C   0  0
    6.4683    1.8654    0.0000 N   0  0
    5.7608    0.6269    0.0000 O   0  0
    7.1852    1.4570    0.0000 O   0  0
   -2.8177    1.4337    0.0000 N   0  0
   -3.5960    1.7107    0.0000 N   0  0
   -4.0995    1.0575    0.0000 N   0  0
   -3.6377    0.3780    0.0000 C   0  0
   -2.8448    0.6073    0.0000 C   0  0
   -4.0533   -0.3319    0.0000 C   0  0
   -4.8775   -0.3221    0.0000 C   0  0
   -5.2972   -1.0311    0.0000 C   0  0
   -4.8896   -1.7491    0.0000 C   0  0
   -4.0621   -1.7535    0.0000 C   0  0
   -3.6503   -1.0439    0.0000 C   0  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 16 18  2  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  2 20  1  0
 20 21  1  0
  8 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 30 25  1  0
M  END

><pIC50 value against TTDS00095>
8.33724216831843

><pIC50 value against TTDR01167>
8.50863830616573

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -2.7875   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3958   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6625   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6000   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    2.3583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7583    0.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9625    1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -0.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1042    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6750    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8708    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2500   -0.5250    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  7  1  0     0  0
  6  4  2  0     0  0
  7  8  2  0     0  0
  8 13  1  0     0  0
  9  1  1  0     0  0
 10  5  2  0     0  0
 11 16  1  0     0  0
 12  5  1  0     0  0
 13 17  1  0     0  0
 14 11  1  0     0  0
 15 14  1  0     0  0
 16  9  1  0     0  0
 17 21  2  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 15  2  0     0  0
 21 15  1  0     0  0
 22  4  1  0     0  0
 23  6  1  0     0  0
 24 16  1  0     0  0
 25 22  2  0     0  0
 26 25  1  0     0  0
  6  2  1  0     0  0
 23 26  2  0     0  0
 18 13  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.61978875828839

><pIC50 value against TTDR01167>
7.61978875828839

$$$$

          11280715002D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    1.7292   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1792   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3958   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9000   -2.3417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3958   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8083    0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -2.7292    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  1  1  0     0  0
  6  2  1  0     0  0
  7 18  1  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 11  2  0     0  0
 16 13  1  0     0  0
 17 14  1  0     0  0
 18 21  1  0     0  0
 19 12  1  0     0  0
 20 17  1  0     0  0
 21 23  1  0     0  0
 22 19  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
  4  6  2  0     0  0
 15 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDR01167>
7.82390874094432

$$$$

  CDK    6/4/10,11:42

 39 40  0  0  0  0  0  0  0  0999 V2000
    1.0390  -26.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483  -25.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796  -24.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687  -26.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525  -22.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901  -23.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058  -23.6446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544  -24.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4012  -23.5743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921  -23.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1532  -22.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453  -22.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207  -21.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649  -23.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774  -21.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012  -20.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902  -22.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941  -21.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813  -21.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606  -21.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897  -22.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164  -22.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981  -21.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9979  -21.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8222  -21.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2221  -20.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0464  -20.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4754  -21.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4457  -19.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2738  -19.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876  -24.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668  -24.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221  -25.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528  -26.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701  -25.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032  -25.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883  -20.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517  -26.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513  -27.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0 
 21 17  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 15 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
 12 13  1  0  0  0  0 
 24 25  1  0  0  0  0 
 13 18  1  0  0  0  0 
 25 26  1  0  0  0  0 
 17  5  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 10 14  2  0  0  0  0 
 27 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
 29 30  1  0  0  0  0 
 11 15  1  1  0  0  0 
  8 36  1  6  0  0  0 
  2  3  1  0  0  0  0 
  6 32  1  1  0  0  0 
 13 16  2  0  0  0  0 
 31 33  2  0  0  0  0 
 32  3  1  0  0  0  0 
 17 18  1  0  0  0  0 
  4 34  1  0  0  0  0 
  5  6  1  0  0  0  0 
 34 35  1  0  0  0  0 
  6  7  1  0  0  0  0 
 35 36  1  0  0  0  0 
  7 31  1  0  0  0  0 
 31  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 37  1  1  0  0  0 
 18 19  1  0  0  0  0 
  1 38  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.60205999132796

><pIC50 value against TTDR01167>
6.46852108295774

$$$$

          11280715462D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    3.3042   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1542   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -2.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -0.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5792   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 11  2  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10 12  2  0     0  0
 11 13  1  0     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14  8  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 15  1  0     0  0
 18 16  2  0     0  0
 19 18  1  0     0  0
 19 17  2  0     0  0
  4 10  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.67778070526608

><pIC50 value against TTDR01167>
6.67778070526608

$$$$

          11280715432D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
   -1.2458    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958   -1.1625    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2458    1.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4792    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6708    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7667    0.0833    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9167    0.4958    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1917    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4 10  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  1  1  0     0  0
 13 19  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16  5  1  0     0  0
 17  5  1  0     0  0
 18 12  1  0     0  0
 19 21  1  0     0  0
 20 18  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
  4 11  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.96657624451305

><pIC50 value against TTDR01167>
6.94309514866353

$$$$

          11280715472D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -1.5708   -0.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5792    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    1.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8625    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542    0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8500    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    1.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2917    0.9875    0.0000 S   0  0  0  0  0  0           0  0  0
    5.5792    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9875   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7083    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7083    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4 12  1  0     0  0
  5 11  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  1  2  0     0  0
 12 17  1  0     0  0
 13 14  1  0     0  0
 14  4  1  0     0  0
 15  2  1  0     0  0
 16  6  2  0     0  0
 17 20  1  0     0  0
 18  7  2  0     0  0
 19 15  1  0     0  0
 20 19  1  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
  6  8  1  0     0  0
 21 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.55284196865778

><pIC50 value against TTDR01167>
5.55284196865778

$$$$

          11280715322D 1   1.00000     0.00000     0

 46 49  0     1  0            999 V2000
    6.2667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3750    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0667    0.1583    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4792    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6292   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9667   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8500   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -0.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7292   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9292    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3792   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5417   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -0.1250    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 17  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  4  1  0     0  0
 14 17  1  6     0  0
 18 10  1  0     0  0
 19  1  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22 12  2  0     0  0
 23 33  1  0     0  0
 24 23  2  0     0  0
 25  5  1  0     0  0
  7 26  1  6     0  0
 27  2  1  0     0  0
 28 23  1  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 13 31  1  1     0  0
 18 32  1  6     0  0
 33 38  1  0     0  0
 34 26  1  0     0  0
 35 26  1  0     0  0
 36 25  1  0     0  0
 37 28  1  0     0  0
 38 42  1  0     0  0
 39 32  1  0     0  0
 40 27  1  0     0  0
 41 39  1  0     0  0
 42 41  1  0     0  0
 43 44  1  0     0  0
 44 30  2  0     0  0
 45 40  1  0     0  0
 46 34  1  0     0  0
 45 31  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 43 29  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.15490195998574

><pIC50 value against TTDR01167>
8.15490195998574

$$$$

  SciTegic01161211232D

 48 50  0  0  0  0            999 V2000
    9.7621  -10.4336    0.0000 C   0  0
    9.7621  -11.2559    0.0000 O   0  0
   10.4731  -10.0225    0.0000 N   0  0
   11.1884  -10.4336    0.0000 C   0  0  1  0  0  0
   11.8993  -10.0225    0.0000 C   0  0
   11.1884  -11.2559    0.0000 C   0  0
   10.4731  -11.6670    0.0000 N   0  0
   11.8993  -11.6670    0.0000 O   0  0
   12.6103  -10.4336    0.0000 C   0  0
   13.3254  -10.0225    0.0000 C   0  0
   14.0365  -10.4336    0.0000 C   0  0
   14.7474  -10.0225    0.0000 C   0  0
   15.4584  -10.4336    0.0000 C   0  0
   15.4584  -11.2559    0.0000 O   0  0
   10.4731  -12.4893    0.0000 C   0  0  2  0  0  0
    9.7621  -12.9004    0.0000 C   0  0
   11.1884  -12.9004    0.0000 C   0  0
    9.0512  -12.4893    0.0000 N   0  0
    9.7621  -13.7227    0.0000 O   0  0
    8.3402  -12.9004    0.0000 C   0  0  1  0  0  0
    8.3402  -13.7227    0.0000 C   0  0
    7.6250  -12.4893    0.0000 C   0  0
    7.6250  -11.6670    0.0000 C   0  0
    6.9736  -11.3052    0.0000 O   0  0
    8.3402  -10.4336    0.0000 N   0  0
    9.0512  -10.0225    0.0000 C   0  0  1  0  0  0
    9.0512   -9.1919    0.0000 C   0  0
    7.6209  -14.1381    0.0000 C   0  0
    7.6209  -14.9687    0.0000 C   0  0
    6.9014  -13.7227    0.0000 C   0  0
   11.1899  -13.7311    0.0000 C   0  0
   10.4684  -14.1449    0.0000 C   0  0
   10.4696  -14.9749    0.0000 C   0  0
   11.1903  -15.3897    0.0000 C   0  0
   11.9065  -14.1400    0.0000 C   0  0
   11.9078  -14.9669    0.0000 C   0  0
   12.6234  -15.3774    0.0000 C   0  0
   13.3381  -14.9622    0.0000 C   0  0
   13.3329  -14.1322    0.0000 C   0  0
   12.6167  -13.7254    0.0000 C   0  0
   16.1780  -10.0185    0.0000 O   0  0
    8.3318   -8.7765    0.0000 C   0  0
    8.3318   -7.9459    0.0000 C   0  0
    7.6124   -7.5305    0.0000 C   0  0
    7.6124   -6.6999    0.0000 N   0  0
    6.8931   -6.2845    0.0000 C   0  0
    6.8931   -5.4539    0.0000 O   0  0
    6.1737   -6.6999    0.0000 C   0  0
 26  1  1  0
 23 24  2  0
 25 26  1  0
 11 12  1  0
  4  6  1  0
 12 13  1  0
 26 27  1  1
  1  3  1  0
 21 28  1  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 28 30  1  0
  7 15  1  0
 17 31  1  0
 31 32  2  0
 15 16  1  0
 32 33  1  0
  6  8  2  0
 33 34  2  0
 34 36  1  0
 35 31  1  0
 15 17  1  1
  3  4  1  0
 35 36  1  0
 16 18  1  0
 36 37  2  0
  5  9  1  0
 37 38  1  0
 16 19  2  0
 38 39  2  0
  1  2  2  0
 39 40  1  0
 40 35  2  0
 18 20  1  0
 13 41  1  0
  9 10  1  0
 27 42  1  0
 20 21  1  1
 42 43  1  0
  4  5  1  1
 43 44  1  0
 20 22  1  0
 44 45  1  0
 10 11  1  0
 45 46  1  0
 22 23  1  0
 46 47  2  0
 23 25  1  0
 46 48  1  0
M  END

><pIC50 value against TTDS00095>
7.2518119729938

><pIC50 value against TTDR01167>
5.77728352885242

$$$$

          11280715302D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    3.0167   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125    0.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8750   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5583   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1542   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8208   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6375   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0208   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0333   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4083   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1917   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8333   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 15  1  0     0  0
  8 12  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12 10  2  0     0  0
 13  9  1  0     0  0
 14 17  1  0     0  0
 15  8  1  0     0  0
 16  7  1  0     0  0
 17 20  1  0     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 21 19  2  0     0  0
 22 18  1  0     0  0
 23 21  1  0     0  0
 13  8  2  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.19382002601611

><pIC50 value against TTDR01167>
7.19382002601611

$$$$

          02180811102D 1   1.00000     0.00000     0

 78 83  0     1  0            999 V2000
   29.4278  -19.6994    0.0000 C   0  0  0  0  0  0           0  0  0
   29.4290  -18.8720    0.0000 N   0  0  0  0  0  0           0  0  0
   28.7141  -18.4592    0.0000 C   0  0  0  0  0  0           0  0  0
   28.7159  -20.1122    0.0000 N   0  0  0  0  0  0           0  0  0
   28.0006  -19.7031    0.0000 C   0  0  0  0  0  0           0  0  0
   27.9998  -18.8762    0.0000 C   0  0  3  0  0  0           0  0  0
   27.2845  -18.4653    0.0000 N   0  0  0  0  0  0           0  0  0
   26.5695  -18.8800    0.0000 C   0  0  0  0  0  0           0  0  0
   26.5742  -19.7100    0.0000 C   0  0  0  0  0  0           0  0  0
   27.2901  -20.1172    0.0000 N   0  0  0  0  0  0           0  0  0
   25.8534  -18.4703    0.0000 C   0  0  0  0  0  0           0  0  0
   25.1405  -18.8856    0.0000 N   0  0  0  0  0  0           0  0  0
   24.4245  -18.4758    0.0000 C   0  0  0  0  0  0           0  0  0
   24.4259  -17.6525    0.0000 C   0  0  0  0  0  0           0  0  0
   23.7107  -17.2428    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9969  -17.6581    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0027  -18.4874    0.0000 C   0  0  0  0  0  0           0  0  0
   23.7185  -18.8933    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2802  -17.2494    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2759  -16.4244    0.0000 O   0  0  0  0  0  0           0  0  0
   21.5679  -17.6656    0.0000 N   0  0  0  0  0  0           0  0  0
   20.8513  -17.2568    0.0000 C   0  0  1  0  0  0           0  0  0
   20.1390  -17.6731    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4224  -17.2643    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7101  -17.6805    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9935  -17.2717    0.0000 N   0  0  0  0  0  0           0  0  0
   18.7144  -18.5055    0.0000 O   0  0  0  0  0  0           0  0  0
   17.2812  -17.6880    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5646  -17.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8523  -17.6954    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1356  -17.2866    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4233  -17.7029    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7067  -17.2941    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9944  -17.7103    0.0000 S   0  0  0  0  0  0           0  0  0
   30.1424  -20.1117    0.0000 N   0  0  0  0  0  0           0  0  0
   28.7122  -17.6342    0.0000 O   0  0  0  0  0  0           0  0  0
   20.8470  -16.4318    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5573  -16.0137    0.0000 O   0  0  0  0  0  0           0  0  0
   20.1284  -16.0211    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1556  -15.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1568  -16.1398    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4419  -16.5527    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4437  -14.8997    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7284  -15.3088    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7276  -16.1357    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0123  -16.5466    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2973  -16.1319    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3020  -15.3019    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0179  -14.8947    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5812  -16.5416    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1317  -16.1263    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8477  -16.5360    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8463  -17.3594    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5615  -17.7691    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2753  -17.3537    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2695  -16.5245    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5537  -16.1186    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9919  -17.7625    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.7043  -17.3463    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4209  -17.7550    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1332  -17.3388    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8498  -17.7476    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5621  -17.3314    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2787  -17.7401    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5578  -16.5064    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9910  -17.3239    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7076  -17.7327    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4199  -17.3165    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1366  -17.7252    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8489  -17.3090    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5655  -17.7178    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2778  -17.3016    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.8702  -14.9001    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4400  -17.3777    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4252  -18.5800    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7149  -18.9982    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1438  -18.9907    0.0000 O   0  0  0  0  0  0           0  0  0
 18 13  1  0     0  0
 37 38  1  0     0  0
 37 39  2  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
 40 41  2  0     0  0
  4  1  1  0     0  0
 41 42  1  0     0  0
 42 45  1  0     0  0
 19 20  2  0     0  0
 44 43  2  0     0  0
 43 40  1  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 44 45  1  0     0  0
 10  5  1  0     0  0
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 21 22  1  0     0  0
 46 47  2  0     0  0
 47 48  1  0     0  0
 22 23  1  0     0  0
 48 49  2  0     0  0
 49 44  1  0     0  0
  8 11  1  0     0  0
 47 50  1  0     0  0
 23 24  1  0     0  0
 50 51  1  0     0  0
  2  3  1  0     0  0
 51 52  1  0     0  0
 24 25  1  0     0  0
 52 53  2  0     0  0
 11 12  1  0     0  0
 53 54  1  0     0  0
 25 26  1  0     0  0
 54 55  2  0     0  0
  5  6  1  0     0  0
 55 56  1  0     0  0
 25 27  2  0     0  0
 56 57  2  0     0  0
 57 52  1  0     0  0
 12 13  1  0     0  0
 55 58  1  0     0  0
 26 28  1  0     0  0
 58 59  2  0     0  0
  3  6  1  0     0  0
 58 60  1  0     0  0
 28 29  1  0     0  0
 60 61  1  0     0  0
 13 14  2  0     0  0
 61 62  1  0     0  0
 29 30  1  0     0  0
 62 63  1  0     0  0
  6  7  1  4     0  0
 63 64  1  0     0  0
 30 31  1  0     0  0
 64 65  1  0     0  0
 14 15  1  0     0  0
 64 66  2  0     0  0
 31 32  1  0     0  0
 65 67  1  0     0  0
  1  2  2  0     0  0
 67 68  1  0     0  0
 32 33  1  0     0  0
 68 69  1  0     0  0
 15 16  2  0     0  0
 69 70  1  0     0  0
 33 34  1  0     0  0
 70 71  1  0     0  0
  7  8  2  0     0  0
 71 72  1  0     0  0
  1 35  1  0     0  0
 72 73  1  0     0  0
 16 17  1  0     0  0
 40 74  1  0     0  0
  3 36  2  0     0  0
 42 75  2  0     0  0
  5  4  2  0     0  0
 61 76  1  1     0  0
 22 37  1  1     0  0
 17 18  2  0     0  0
 76 77  1  0     0  0
 76 78  2  0     0  0
 73 34  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.04575749056067

><pIC50 value against TTDR01167>
5.04575749056067

$$$$

  SciTegic10121214052D

 48 50  0  0  1  0            999 V2000
    0.0996    0.3570    0.0000 C   0  0
    0.1038   -0.4650    0.0000 N   0  0
    1.5235    0.3819    0.0000 N   0  0
    0.8219   -1.7103    0.0000 C   0  0
    0.8012    0.7928    0.0000 C   0  0  1  0  0  0
    2.9680   -0.4276    0.0000 N   0  0
    2.2416    0.8052    0.0000 C   0  0
    1.5360   -1.2993    0.0000 N   0  0
    2.9680   -1.2578    0.0000 C   0  0
    0.1038   -1.2993    0.0000 C   0  0  1  0  0  0
    2.9431    0.3985    0.0000 C   0  0  2  0  0  0
    2.2416   -1.6605    0.0000 C   0  0  2  0  0  0
    3.6737    0.8219    0.0000 C   0  0
   -0.6309    0.7721    0.0000 O   0  0
    4.3960    0.4193    0.0000 C   0  0
    0.8219   -2.5405    0.0000 O   0  0
    2.2209    1.6397    0.0000 O   0  0
    3.6737   -1.6730    0.0000 O   0  0
    4.4084   -0.4110    0.0000 O   0  0
    0.7887    1.6148    0.0000 C   0  0  2  0  0  0
    5.8074   -3.7651    0.0000 O   0  0
    5.0976    0.8426    0.0000 C   0  0
   -0.6184   -0.0540    0.0000 C   0  0
    5.8074   -2.9307    0.0000 C   0  0
    5.8281    0.4442    0.0000 C   0  0
   -0.6184   -1.7103    0.0000 C   0  0
    2.2209   -2.4824    0.0000 C   0  0
    6.5297   -2.5322    0.0000 C   0  0
    5.0976   -2.5198    0.0000 C   0  0
    0.0665    2.0132    0.0000 C   0  0
    1.4986    2.0381    0.0000 C   0  0
    5.8406   -0.3778    0.0000 C   0  0
    6.5297    0.8800    0.0000 C   0  0
    2.9431   -2.9016    0.0000 C   0  0
   -1.3283   -0.4650    0.0000 C   0  0
    4.3753   -2.9182    0.0000 C   0  0
    3.6655   -2.5031    0.0000 C   0  0
    7.2396   -2.9514    0.0000 C   0  0
   -1.3283   -1.2993    0.0000 C   0  0
    0.0623    2.8477    0.0000 C   0  0
    7.2520    0.4815    0.0000 C   0  0
    6.5628   -0.7763    0.0000 C   0  0
    7.2727   -0.3612    0.0000 C   0  0
    0.1076    1.2395    0.0000 H   0  0
    0.1028   -2.1243    0.0000 H   0  0
    3.0054    1.2211    0.0000 H   0  0
    2.7752   -2.2897    0.0000 H   0  0
    0.7749    2.4396    0.0000 H   0  0
  2  1  1  0
  3  5  1  0
  4 10  1  0
  5  1  1  0
  6 11  1  0
  7  3  1  0
  8  4  1  0
  9  6  1  0
 10  2  1  0
 11  7  1  0
 12  8  1  0
 11 13  1  6
 14  1  2  0
 15 13  1  0
 16  4  2  0
 17  7  2  0
 18  9  2  0
 19 15  2  0
  5 20  1  6
 21 24  2  0
 22 15  1  0
 23  2  1  0
 24 29  1  0
 25 22  1  0
 10 26  1  1
 12 27  1  6
 28 24  1  0
 29 36  1  0
 30 20  1  0
 20 31  1  6
 32 25  2  0
 33 25  1  0
 34 27  1  0
 35 23  1  0
 36 37  1  0
 37 34  1  0
 38 28  1  0
 39 35  1  0
 40 30  1  0
 41 33  2  0
 42 32  1  0
 43 41  1  0
 39 26  1  0
  9 12  1  0
 42 43  2  0
  5 44  1  1
 10 45  1  6
 11 46  1  1
 12 47  1  1
 20 48  1  1
M  END

><pIC50 value against TTDS00095>
6.3777859770337

><pIC50 value against TTDR01167>
6.3777859770337

$$$$

          11280715302D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    3.9375   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -1.8750    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0458    0.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292    0.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1750   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8250   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0333   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4083   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4583   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8333   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1958   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4125   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4 10  1  0     0  0
  5 11  2  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12 16  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15 13  1  0     0  0
 16 14  2  0     0  0
 17  7  1  0     0  0
 18 22  1  0     0  0
 19 20  1  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22 19  1  0     0  0
 23 11  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 28  1  0     0  0
 27 24  1  0     0  0
 28 23  2  0     0  0
 29 25  2  0     0  0
 30 29  1  0     0  0
 15 12  2  0     0  0
 21 26  2  0     0  0
 27 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.55595520408192

><pIC50 value against TTDR01167>
6.55595520408192

$$$$

          01230816042D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
   -2.7473  -19.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7484  -20.7857    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0336  -21.1985    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3172  -20.7852    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3200  -19.9547    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0354  -19.5455    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6071  -19.5395    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1089  -19.9493    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8218  -19.5341    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1120  -20.7743    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5378  -19.9439    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2508  -19.5287    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9668  -19.9385    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6797  -19.5233    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3957  -19.9331    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1086  -19.5179    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8246  -19.9277    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1055  -18.6929    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8277  -20.7527    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4632  -21.1976    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1757  -20.7831    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8900  -21.1943    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8911  -22.0202    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1720  -22.4331    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4606  -22.0195    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7449  -22.4298    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7423  -23.2548    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0265  -23.6650    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.4555  -23.6695    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0240  -24.4900    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3133  -23.2503    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5976  -23.6606    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6002  -24.4844    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1147  -24.8946    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8289  -24.4798    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8236  -23.6506    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1082  -23.2441    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5452  -24.8891    0.0000 O   0  0  0  0  0  0           0  0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
  2 20  1  0     0  0
  8 10  2  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 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  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 25 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  1  0     0  0
 27 29  2  0     0  0
  5  7  1  0     0  0
 28 30  1  6     0  0
 14 15  1  0     0  0
 28 31  1  0     0  0
  3  4  2  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  2  0     0  0
  7  8  1  0     0  0
 33 34  1  0     0  0
 16 17  1  0     0  0
 34 35  2  0     0  0
 35 36  1  0     0  0
 16 18  2  0     0  0
 36 37  2  0     0  0
 37 32  1  0     0  0
  8  9  1  0     0  0
 35 38  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.43297363384094

><pIC50 value against TTDR01167>
8.04575749056067

$$$$

          11280715002D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    1.4792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4042    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9292   -1.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6458    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -0.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6500   -0.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6458    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625    2.2083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.3667   -0.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -0.2625    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  1  1  0     0  0
  6  2  1  0     0  0
  7 18  1  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 11  2  0     0  0
 16 14  1  0     0  0
 17 13  1  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
  4  6  2  0     0  0
 15 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDR01167>
7.82390874094432

$$$$

  SciTegic01161211252D

 33 35  0  0  0  0            999 V2000
   13.8361  -18.0833    0.0000 C   0  0
   13.8349  -18.9107    0.0000 C   0  0
   14.5497  -19.3235    0.0000 C   0  0
   15.2662  -18.9102    0.0000 C   0  0
   15.2633  -18.0797    0.0000 C   0  0
   14.5479  -17.6705    0.0000 C   0  0
   15.9813  -19.3216    0.0000 N   0  0
   16.6951  -18.9079    0.0000 C   0  0
   17.4102  -19.3193    0.0000 C   0  0
   16.6938  -18.0829    0.0000 O   0  0
   18.1208  -18.9042    0.0000 C   0  0
   18.8333  -19.3125    0.0000 C   0  0
   19.5458  -18.9000    0.0000 C   0  0
   20.2583  -19.3083    0.0000 C   0  0
   20.9715  -18.8936    0.0000 C   0  0
   21.6873  -19.3038    0.0000 C   0  0
   22.4004  -18.8890    0.0000 N   0  0
   21.6899  -20.1288    0.0000 O   0  0
   23.1162  -19.2992    0.0000 O   0  0
   13.1201  -19.3226    0.0000 C   0  0
   12.3427  -19.0444    0.0000 N   0  0
   11.8370  -19.6963    0.0000 N   0  0
   12.3007  -20.3787    0.0000 N   0  0
   13.0929  -20.1484    0.0000 C   0  0
   11.8833  -21.0875    0.0000 C   0  0
   11.0597  -21.0777    0.0000 C   0  0
   10.6424  -21.7856    0.0000 C   0  0
   11.0476  -22.5025    0.0000 C   0  0
   11.8745  -22.5069    0.0000 C   0  0
   12.2880  -21.7984    0.0000 C   0  0
   10.6300  -23.2139    0.0000 F   0  0
    9.8175  -21.7782    0.0000 O   0  0
    9.4115  -21.0600    0.0000 C   0  0
  7  8  1  0
 16 17  1  0
 16 18  2  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  2 20  1  0
 20 21  1  0
  8 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 30 25  1  0
 14 15  1  0
 28 31  1  0
  3  4  2  0
 27 32  1  0
 15 16  1  0
 32 33  1  0
M  END

><pIC50 value against TTDS00095>
8.2958494831602

><pIC50 value against TTDR01167>
8.4145392704915

$$$$

          11280715482D 1   1.00000     0.00000     0

 25 27  0     1  0            999 V2000
    2.0042  -10.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5250  -10.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250  -11.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417  -10.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417  -11.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375  -10.8667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0250  -11.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -9.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8333  -10.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792  -12.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1208  -10.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250  -10.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000  -10.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500  -11.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8333   -9.2250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6875  -10.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458  -10.4625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6875  -11.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2583  -10.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2500  -10.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667  -11.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292  -12.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417  -13.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792  -12.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667  -13.0042    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  1  6     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9 11  1  0     0  0
 10  3  2  0     0  0
 11 13  2  0     0  0
 12  4  2  0     0  0
 13 16  1  0     0  0
 14  6  1  0     0  0
 15  9  2  0     0  0
 16 12  1  0     0  0
 17  9  1  0     0  0
 18  7  1  0     0  0
 19 17  1  0     0  0
 20  6  1  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23 22  1  0     0  0
 24 21  2  0     0  0
 25 23  2  0     0  0
  5  4  1  0     0  0
 18 16  2  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.53610701101409

><pIC50 value against TTDR01167>
6.53610701101409

$$$$

  CDK    9/16/09,10:8

 41 44  0  0  0  0  0  0  0  0999 V2000
    8.1473   -4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1460   -5.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8590   -5.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5783   -5.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5752   -4.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8570   -4.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2940   -5.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3810   -6.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1882   -6.9283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6000   -6.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0474   -5.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4203   -6.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9060   -6.7933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7552   -5.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7263   -6.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4326   -4.2904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7185   -4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0036   -4.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7191   -5.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895   -4.7047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747   -4.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606   -4.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -3.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -4.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -4.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -5.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   -5.5303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393   -4.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841   -4.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -4.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -5.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580   -5.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -4.6475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -3.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795   -3.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5755   -3.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353   -2.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832   -2.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -3.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
 11  7  2  0  0  0  0 
 21 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
  4  7  1  0  0  0  0 
  5  6  2  0  0  0  0 
 10 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 22  2  0  0  0  0 
 12 13  1  0  0  0  0 
  7  8  1  0  0  0  0 
 28 29  2  0  0  0  0 
 12 14  2  0  0  0  0 
 29 30  1  0  0  0  0 
  1  2  2  0  0  0  0 
 30 31  2  0  0  0  0 
 13 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  3  4  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 25 28  1  0  0  0  0 
  1 16  1  0  0  0  0 
 31 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  1  0  0  0  0 
  4  5  1  0  0  0  0 
 35 37  2  0  0  0  0 
 17 18  1  0  0  0  0 
 36 38  1  0  0  0  0 
  2  3  1  0  0  0  0 
 38 39  1  0  0  0  0 
 17 19  2  0  0  0  0 
 38 40  1  0  0  0  0 
  8  9  1  0  0  0  0 
 38 41  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.03621217265444

><pIC50 value against TTDR01167>
5.76700388960785

$$$$

          11280715382D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.9125   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3958   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4333   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4708   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9875   -0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9  3  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
 12  7  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 17  1  0     0  0
 16  6  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 10 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.82681373158773

><pIC50 value against TTDR01167>
6.82681373158773

$$$$

          11280715482D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   14.5500   -6.5042    0.0000 N   0  0  3  0  0  0           0  0  0
   14.0625   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0625   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2792   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2792   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3750   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5625   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3167   -5.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3167   -7.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5625   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -4.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9917   -6.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8500   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8500   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4250   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7875   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1375   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -5.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3667   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6042   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0167   -7.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7792   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6042   -8.6417    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  1  0     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9  3  2  0     0  0
 10  4  2  0     0  0
 11 16  1  0     0  0
 12 11  2  0     0  0
 13 11  1  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 18  1  0     0  0
 17  6  1  0     0  0
 18 14  1  0     0  0
 19 13  1  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
  5  4  1  0     0  0
 15 14  2  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.39040559077478

><pIC50 value against TTDR01167>
6.39040559077478

$$$$

  CDK    9/16/09,10:4

 33 36  0  0  0  0  0  0  0  0999 V2000
   15.5442  -13.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2570  -12.7277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9731  -13.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9728  -13.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6880  -14.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4019  -13.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3961  -13.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6804  -12.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6907  -15.1949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4065  -15.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4092  -16.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1196  -15.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6943  -16.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6966  -17.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4130  -18.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1285  -17.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1226  -16.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4168  -18.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1332  -19.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7598  -12.8903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2762  -13.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7625  -14.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5465  -13.9686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4512  -13.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0396  -12.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2154  -12.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8006  -13.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2160  -14.2735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0389  -14.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1370  -20.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4244  -20.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8533  -20.5472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8572  -21.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  3  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 11  1  0  0  0  0 
 15 18  1  0  0  0  0 
  5  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  1 20  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23  1  2  0  0  0  0 
  5  6  2  0  0  0  0 
 21 24  1  0  0  0  0 
 10 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
  1  2  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
  6  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  3  4  2  0  0  0  0 
 19 30  1  0  0  0  0 
 14 15  2  0  0  0  0 
 30 31  2  0  0  0  0 
  7  8  2  0  0  0  0 
 30 32  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7

><pIC50 value against TTDR01167>
7.25963731050576

$$$$

  CDK    9/16/09,9:47

 24 25  0  0  0  0  0  0  0  0999 V2000
   18.7486   -2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7474   -3.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4622   -3.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1787   -3.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1758   -2.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4604   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8887   -2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6047   -2.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8856   -1.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3177   -2.1716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.0337   -2.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7466   -2.1662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.0368   -3.4064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.4626   -2.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1755   -2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0340   -2.1835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0338   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3224   -0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7482   -0.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3241   -0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6198    0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9002   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9073   -0.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6129   -1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  2  0  0  0  0 
  8 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.91364016932525

><pIC50 value against TTDR01167>
7.18708664335714

$$$$

          11280715032D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    1.9667   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -1.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1000   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500    0.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7000   -0.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125    0.5083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -1.6292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1000    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16 18  2  0     0  0
 17  2  1  0     0  0
 18 15  1  0     0  0
 19 14  2  0     0  0
 20 16  1  0     0  0
 21 13  1  0     0  0
  2  4  1  0     0  0
 19 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.61978875828839

><pIC50 value against TTDR01167>
5.61978875828839

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -4.5958   -2.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8625   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9958   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1750   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4875   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6292   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -1.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2000   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000    0.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2000   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2458   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0125   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0750   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4542   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  7  2  0     0  0
  5  6  1  0     0  0
  6  8  2  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 14  1  0     0  0
 12 23  1  0     0  0
 13 21  1  0     0  0
 14 18  2  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21 12  1  0     0  0
 22  7  1  0     0  0
 23 24  1  0     0  0
 24 19  1  0     0  0
 25 26  1  0     0  0
 26 22  2  0     0  0
  3  4  1  0     0  0
 20 25  2  0     0  0
 15 11  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.27572413039921

><pIC50 value against TTDR01167>
7.27572413039921

$$$$

  SciTegic12011116202D

 99105  0  0  1  0            999 V2000
   -3.0917   -2.4042    0.0000 C   0  0
   -3.6125   -2.7000    0.0000 N   0  0
   -0.6417   -5.6583    0.0000 N   0  0
   -2.5708   -3.2708    0.0000 N   0  0
   -1.2833   -4.9542    0.0000 C   0  0
   -4.1250   -3.5667    0.0000 C   0  0
   15.6292   -7.5917    0.0000 C   0  0
   -2.5750   -2.6875    0.0000 C   0  0  1  0  0  0
   -0.6958   -5.0792    0.0000 C   0  0
   -2.5583   -4.4250    0.0000 N   0  0
   -2.0417   -3.5500    0.0000 C   0  0
   -3.6042   -3.8500    0.0000 N   0  0
   15.2208   -7.1583    0.0000 N   0  0
   16.1833   -7.3625    0.0000 N   0  0
   15.5292   -6.6583    0.0000 C   0  0
   -3.0792   -4.7208    0.0000 C   0  0
   16.1208   -6.7792    0.0000 C   0  0
   10.2833   -1.9792    0.0000 N   0  3
   -4.1292   -2.9875    0.0000 C   0  0  1  0  0  0
   -1.1958   -5.8917    0.0000 C   0  0
   -2.0417   -4.1292    0.0000 C   0  0  2  0  0  0
   -1.5833   -5.4583    0.0000 C   0  0
   10.2875   -4.8750    0.0000 C   0  0
    9.7583   -5.1583    0.0000 N   0  0
   16.0208   -5.8417    0.0000 S   0  0
   10.2583   -1.3958    0.0000 N   0  5
   -1.5250   -4.4292    0.0000 C   0  0
   -3.6042   -4.4292    0.0000 C   0  0  2  0  0  0
    9.2333   -6.0292    0.0000 C   0  0
   -0.1250   -5.9500    0.0000 C   0  0
   10.3042   -2.5542    0.0000 N   0  0
    0.3958   -5.6667    0.0000 C   0  0
   15.4750   -6.0792    0.0000 C   0  0
    5.0750   -5.9917    0.0000 C   0  0
   16.4208   -6.2792    0.0000 C   0  0
    9.7583   -5.7458    0.0000 C   0  0
   -3.1042   -1.8208    0.0000 O   0  0
   10.2875   -4.2958    0.0000 C   0  0
   -4.6375   -3.8667    0.0000 O   0  0
   12.8750   -5.7625    0.0000 C   0  0
   15.5000   -8.1625    0.0000 O   0  0
   -1.5250   -3.2583    0.0000 O   0  0
   -3.0792   -5.3000    0.0000 O   0  0
   10.8042   -5.1667    0.0000 O   0  0
    9.2333   -6.6083    0.0000 O   0  0
    5.5958   -5.7125    0.0000 C   0  0
    5.0667   -6.5708    0.0000 O   0  0
    0.4042   -5.0875    0.0000 O   0  0
   12.8833   -5.1833    0.0000 O   0  0
   -2.0583   -2.3958    0.0000 C   0  0  1  0  0  0
    8.7125   -5.7333    0.0000 N   0  0
   10.8125   -4.0083    0.0000 C   0  0
    9.7750   -4.0042    0.0000 C   0  0
   -4.6333   -7.3292    0.0000 O   0  0
   10.3000   -3.1333    0.0000 C   0  0
    4.5583   -5.7042    0.0000 N   0  0
    0.9167   -5.9625    0.0000 N   0  0
   12.3500   -6.0500    0.0000 N   0  0
   -3.6125   -2.1167    0.0000 C   0  0
    7.1542   -6.0125    0.0000 S   0  0
   -5.1583   -7.0375    0.0000 C   0  0
    6.6375   -5.7167    0.0000 S   0  0
    9.7750   -3.4292    0.0000 C   0  0
   10.8208   -3.4292    0.0000 C   0  0
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   -2.1750   -5.5708    0.0000 C   0  0
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   13.3958   -6.0583    0.0000 C   0  0
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   10.2750   -6.0375    0.0000 C   0  0
   14.9583   -5.7833    0.0000 C   0  0
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   -5.6750   -7.3292    0.0000 C   0  0
   -5.1583   -6.4583    0.0000 C   0  0
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   -4.6417   -3.2833    0.0000 H   0  0
  2  1  1  0
  3  9  1  0
  4  8  1  0
  5 27  1  0
  6 19  1  0
  7 13  1  0
  8  1  1  0
  9  5  2  0
 10 21  1  0
 11  4  1  0
 12  6  1  0
 15 13  1  0
 14 17  1  0
 15 33  1  0
 16 10  1  0
 17 15  1  0
 18 31  2  0
 19  2  1  0
 20 22  2  0
 21 11  1  0
 22  5  1  0
 23 24  1  0
 24 36  1  0
 25 33  1  0
 26 18  2  0
 21 27  1  6
 28 12  1  0
 29 51  1  0
 30  3  1  0
 31 55  1  0
 32 30  1  0
 33 74  1  0
 34 56  1  0
 35 25  1  0
 36 29  1  0
 37  1  2  0
 38 23  1  0
 39  6  2  0
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 41  7  2  0
 42 11  2  0
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 44 23  2  0
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 46 34  1  0
 47 34  2  0
 48 32  2  0
 49 40  2  0
  8 50  1  6
 51 72  1  0
 52 38  2  0
 53 38  1  0
 54 61  2  0
 55 63  1  0
 56 77  1  0
 57 32  1  0
 58 76  1  0
 59  2  1  0
 60 62  1  0
 61 79  1  0
 62 69  1  0
 63 53  2  0
 64 52  1  0
 65 60  1  0
 66 20  1  0
 67 22  1  0
 68 19  1  0
 69 46  1  0
 28 70  1  6
 71 40  1  0
 72 65  1  0
 36 73  1  0
 74 88  1  0
 75 57  1  0
 76 89  1  0
 77 86  1  0
 78 61  1  0
 79 90  1  0
 80 50  1  0
 50 81  1  1
 82 71  1  0
 83 70  1  0
 84 59  1  0
 85 73  1  0
 86 93  1  0
 87 75  1  0
 88 82  1  0
 89 85  1  0
 90 91  1  0
 91 83  1  0
 92 87  1  0
 93 92  1  0
 94 67  2  0
 95 94  1  0
 96 78  1  0
 97 84  1  0
 98 80  1  0
 19 99  1  6
 68 97  1  0
 28 16  1  0
 20  3  1  0
 95 66  2  0
 64 55  2  0
 17 35  1  0
  7 14  1  0
M  CHG  2  18   1  26  -1
M  END

><pIC50 value against TTDS00095>
7.69897000433602

><pIC50 value against TTDR01167>
6.63827216398241

$$$$

  SciTegic01161211252D

 27 30  0  0  0  0            999 V2000
   -3.1561   -8.9822    0.0000 N   0  0
   -5.3803   -7.8995    0.0000 C   0  0
   -5.3815   -8.7268    0.0000 C   0  0
   -4.6666   -9.1396    0.0000 C   0  0
   -4.6684   -7.4867    0.0000 C   0  0
   -3.1618   -7.6372    0.0000 N   0  0
   -3.9532   -7.8958    0.0000 C   0  0
   -3.9506   -8.7290    0.0000 C   0  0
   -2.6714   -8.3054    0.0000 C   0  0
   -1.8465   -8.3007    0.0000 C   0  0
   -1.4318   -9.0136    0.0000 C   0  0
   -0.6077   -9.0093    0.0000 C   0  0
   -0.1984   -8.2920    0.0000 C   0  0
   -0.6194   -7.5776    0.0000 C   0  0
   -1.4421   -7.5854    0.0000 C   0  0
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    0.6115   -6.8519    0.0000 C   0  0
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   -2.7956  -11.1310    0.0000 C   0  0
   -1.9707  -11.1544    0.0000 C   0  0
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 12 13  2  0
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 13 14  1  0
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  2  3  2  0
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 10 11  2  0
  7  8  1  0
 11 12  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END

><pIC50 value against TTDS00095>
7.69897000433602

><pIC50 value against TTDR01167>
7.39794000867204

$$$$

  SciTegic01161211252D

 30 32  0  0  0  0            999 V2000
   -2.1223  -24.3291    0.0000 C   0  0
   -2.1234  -25.1565    0.0000 C   0  0
   -1.4086  -25.5694    0.0000 C   0  0
   -0.6922  -25.1560    0.0000 C   0  0
   -0.6950  -24.3255    0.0000 C   0  0
   -1.4104  -23.9164    0.0000 C   0  0
    0.0230  -25.5674    0.0000 N   0  0
    0.7368  -25.1538    0.0000 C   0  0
    1.4519  -25.5652    0.0000 C   0  0
    0.7355  -24.3288    0.0000 O   0  0
    2.1625  -25.1500    0.0000 C   0  0
    2.8750  -25.5583    0.0000 C   0  0
    3.5875  -25.1458    0.0000 C   0  0
    4.3000  -25.5542    0.0000 C   0  0
    5.0131  -25.1394    0.0000 C   0  0
    5.7289  -25.5496    0.0000 C   0  0
    6.4421  -25.1348    0.0000 N   0  0
    5.7316  -26.3746    0.0000 O   0  0
    7.1579  -25.5450    0.0000 O   0  0
   -2.8382  -25.5684    0.0000 C   0  0
   -3.6157  -25.2903    0.0000 N   0  0
   -4.1213  -25.9421    0.0000 N   0  0
   -3.6576  -26.6245    0.0000 N   0  0
   -2.8654  -26.3943    0.0000 C   0  0
   -4.0750  -27.3333    0.0000 C   0  0
   -4.8985  -27.3243    0.0000 C   0  0
   -5.3157  -28.0290    0.0000 C   0  0
   -4.9141  -28.7473    0.0000 C   0  0
   -4.0906  -28.7563    0.0000 C   0  0
   -3.6688  -28.0471    0.0000 C   0  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 16 18  2  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  2 20  1  0
 20 21  1  0
  8 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 11 12  1  0
 23 25  1  0
 25 26  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END

><pIC50 value against TTDS00095>
8.06550154875643

><pIC50 value against TTDR01167>
8.48148606012211

$$$$

  CDK    9/16/09,9:47

 25 26  0  0  0  0  0  0  0  0999 V2000
   -2.0014  -22.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026  -23.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878  -23.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713  -23.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742  -22.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896  -22.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387  -22.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547  -22.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356  -21.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677  -22.0133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837  -22.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966  -22.0079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868  -23.2481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126  -22.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255  -22.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174  -23.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268  -23.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180  -24.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428  -23.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557  -23.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515  -22.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614  -22.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2806  -22.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2810  -23.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651  -23.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.23807216157947

><pIC50 value against TTDR01167>
6.08092190762393

$$$$

          11280715292D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
   -0.4708   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2500   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6792   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9625   -2.8625    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2000   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -5.3167    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  2  0     0  0
  5  8  1  0     0  0
  6  3  2  0     0  0
  7  5  2  0     0  0
  8 16  1  0     0  0
  9  4  1  0     0  0
 10  8  1  0     0  0
 11  1  1  0     0  0
 12 11  2  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 19  1  0     0  0
 17  9  1  0     0  0
 18 13  1  0     0  0
 19 20  1  0     0  0
 20 22  1  0     0  0
 21 18  1  0     0  0
 22 21  1  0     0  0
 23 14  2  0     0  0
 24 23  1  0     0  0
 15  9  2  0     0  0
 17 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.24412514432751

><pIC50 value against TTDR01167>
5.50863830616573

$$$$

          11280715482D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   12.2417    2.2083    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7542    2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7542    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0667    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2542    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042    3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167    2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2542    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0125    3.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0167    0.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8292    3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042    3.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5417    2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875    2.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4792    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750    3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3042    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7167    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7125    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5375    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5417    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9542    1.4958    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  1  0     0  0
  7  5  2  0     0  0
  8  9  1  0     0  0
  9 13  2  0     0  0
 10  4  2  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13 15  1  0     0  0
 14  8  2  0     0  0
 15 10  1  0     0  0
 16  8  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 16  1  0     0  0
 20 17  1  0     0  0
 21 20  2  0     0  0
 22 20  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  5  4  1  0     0  0
 18 15  2  0     0  0
 25 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.75202673363819

><pIC50 value against TTDR01167>
6.75202673363819

$$$$

          11280715372D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    1.4375    0.8708    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4750    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1417   -1.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4750   -1.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4125   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    0.8833    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4750   -1.1792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9875   -1.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0500   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -0.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8917   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1875    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0500   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4375    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  7  1  0     0  0
  5 10  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
 12  9  1  1     0  0
 10 15  1  0     0  0
 11  1  1  0     0  0
 12 16  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  6  1  0     0  0
 16 30  1  0     0  0
 17  2  2  0     0  0
 18  3  2  0     0  0
 19  7  1  0     0  0
 20  8  2  0     0  0
 21 10  2  0     0  0
 13 22  1  1     0  0
 23 16  2  0     0  0
 24  1  1  0     0  0
 25 19  1  0     0  0
 26 22  1  0     0  0
 27 11  1  0     0  0
 28 24  1  0     0  0
 15 29  1  1     0  0
 30 36  1  0     0  0
 31 26  2  0     0  0
 32 26  1  0     0  0
 33 25  2  0     0  0
 34 25  1  0     0  0
 35 29  1  0     0  0
 36 37  1  0     0  0
 37 35  1  0     0  0
 38 31  1  0     0  0
 39 32  2  0     0  0
 40 33  1  0     0  0
 41 34  2  0     0  0
 42 39  1  0     0  0
 43 41  1  0     0  0
 27 28  1  0     0  0
  5 13  1  0     0  0
 40 43  2  0     0  0
 42 38  2  0     0  0
 14  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.39794000867204

><pIC50 value against TTDR01167>
8.39794000867204

$$$$

  CDK    9/16/09,10:4

 36 38  0  0  0  0  0  0  0  0999 V2000
   11.5273  -15.5011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2376  -15.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551  -15.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2316  -14.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9611  -16.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6666  -15.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3840  -15.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0955  -15.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8129  -15.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5244  -15.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2418  -15.4600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.9486  -15.8723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6533  -14.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8364  -16.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8460  -15.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8260  -14.2084    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0730  -15.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5688  -14.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0354  -13.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7464  -14.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3154  -13.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4915  -13.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0975  -14.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335  -15.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3560  -15.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2496  -16.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2557  -17.5588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5322  -16.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9731  -17.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9792  -18.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2689  -19.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2745  -20.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9925  -20.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7063  -20.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6971  -19.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9996  -21.2634    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  3  5  1  6  0  0  0 
 18 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  3  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 18 20  1  0  0  0  0 
 11 13  2  0  0  0  0 
  5 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 14  2  0  0  0  0 
 26 28  2  0  0  0  0 
  2  4  2  0  0  0  0 
 27 29  1  0  0  0  0 
  1 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
 15 16  1  0  0  0  0 
 30 31  2  0  0  0  0 
  7  8  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 16 19  1  0  0  0  0 
 33 34  1  0  0  0  0 
 18 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
 17 15  2  0  0  0  0 
 33 36  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.45593195564972

><pIC50 value against TTDR01167>
6.43179827593301

$$$$

  CDK    9/16/09,10:5

 25 26  0  0  0  0  0  0  0  0999 V2000
   17.4152   -2.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4141   -3.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1289   -3.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8453   -3.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8425   -2.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1271   -2.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5554   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2714   -2.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9843   -2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7003   -2.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9812   -1.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4133   -2.1370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6993   -3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6986   -4.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9838   -5.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2697   -4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549   -5.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8395   -4.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1331   -5.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1259   -5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8433   -6.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5547   -5.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4091   -6.2774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4060   -7.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6961   -5.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
  2 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  9 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 10 12  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 20 23  1  0  0  0  0 
M  CHG  1  23   1
M  CHG  1  25  -1
M  END

><pIC50 value against TTDS00095>
6.10237290870956

><pIC50 value against TTDR01167>
6.90657831483776

$$$$

          11280715302D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    6.1125   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8250   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -1.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4000   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8250   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5292    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -1.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2542   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417    1.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9667   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 13  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  3  1  0     0  0
 13 15  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
 17 10  2  0     0  0
 18  4  2  0     0  0
 19  9  2  0     0  0
 20 12  1  0     0  0
 21 12  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 24 18  1  0     0  0
 25 23  1  0     0  0
 26 22  1  0     0  0
 27 24  2  0     0  0
 15 17  1  0     0  0
 19 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.09691001300806

><pIC50 value against TTDR01167>
5.09691001300806

$$$$

          11280715302D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    8.3000    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -0.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4000   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500    0.9583    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6625    1.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8542   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    1.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0167    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -1.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0042    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6 13  1  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9  5  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 11  2  0     0  0
 16 10  1  0     0  0
 17 22  1  0     0  0
 18  5  1  0     0  0
 19 18  1  0     0  0
 20  3  2  0     0  0
 21  8  2  0     0  0
 22 19  1  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25 20  1  0     0  0
 26 25  2  0     0  0
 27 24  2  0     0  0
 28 23  1  0     0  0
 29 27  1  0     0  0
 16 14  2  0     0  0
 26 21  1  0     0  0
 28 29  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.36653154442041

><pIC50 value against TTDR01167>
5.36653154442041

$$$$

          11280715422D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -2.4958   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625    0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6542    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542    1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7833   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792    0.4458    0.0000 S   0  0  0  0  0  0           0  0  0
    5.3667    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9000   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6208    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6208   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4 12  1  0     0  0
  5 11  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  1  2  0     0  0
 12 17  1  0     0  0
 13 14  1  0     0  0
 14  4  1  0     0  0
 15  2  1  0     0  0
 16  6  2  0     0  0
 17 20  1  0     0  0
 18  7  2  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
  8  6  1  0     0  0
 22 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.95860731484178

><pIC50 value against TTDR01167>
5.95860731484178

$$$$

  SciTegic10121214052D

 50 53  0  0  1  0            999 V2000
    0.9637    0.6106    0.0000 N   0  0
    3.8175    0.6314    0.0000 C   0  0
    4.9764   -0.0416    0.0000 N   0  0
    0.2410   -2.2598    0.0000 C   0  0
    2.3844   -0.9969    0.0000 N   0  0
    1.6616    1.0177    0.0000 C   0  0
    0.9637   -1.7862    0.0000 N   0  0
   -0.4694   -1.0136    0.0000 N   0  0
    4.1540   -0.1246    0.0000 C   0  0
   -0.4818    0.5940    0.0000 C   0  0
    2.3844   -1.8485    0.0000 C   0  0
    0.2243    1.0177    0.0000 C   0  0  2  0  0  0
    2.3719    0.6189    0.0000 C   0  0  2  0  0  0
    5.1385    0.7809    0.0000 C   0  0
    4.4281    1.1839    0.0000 C   0  0
   -0.4694   -1.8485    0.0000 C   0  0  2  0  0  0
   -0.4818   -0.2119    0.0000 C   0  0
    3.0947    1.0343    0.0000 C   0  0
    1.6741   -2.2598    0.0000 C   0  0  2  0  0  0
    0.2410   -3.0823    0.0000 O   0  0
    5.2257   -3.4810    0.0000 C   0  0
   -1.2046    1.0052    0.0000 O   0  0
    1.6491    1.8526    0.0000 O   0  0
    3.1072   -2.2598    0.0000 O   0  0
    5.2215   -4.2869    0.0000 O   0  0
    5.5248   -0.6522    0.0000 O   0  0
    0.2243    1.8402    0.0000 C   0  0  2  0  0  0
    4.4780   -3.0449    0.0000 S   0  0
   -1.1839   -0.5982    0.0000 C   0  0
    5.8612    1.1839    0.0000 C   0  0
    4.4281    2.0188    0.0000 C   0  0
   -1.1839   -2.2431    0.0000 C   0  0
    1.6616   -3.0823    0.0000 C   0  0
    5.9235   -3.0781    0.0000 C   0  0
    3.8175   -3.4935    0.0000 C   0  0
   -0.4985    2.2431    0.0000 C   0  0
    0.9264    2.2639    0.0000 C   0  0
    5.5248   -1.4830    0.0000 C   0  0
    2.3844   -3.4935    0.0000 C   0  0
    3.1072   -3.0823    0.0000 C   0  0
   -1.9025   -1.0136    0.0000 C   0  0
    5.1385    2.4259    0.0000 C   0  0
    5.8612    2.0188    0.0000 C   0  0
   -0.5067    3.0739    0.0000 C   0  0
   -1.9025   -1.8485    0.0000 C   0  0
    0.7782    1.6980    0.0000 H   0  0
    2.6660    1.4898    0.0000 H   0  0
   -0.5244   -2.6991    0.0000 H   0  0
    2.2733   -2.9363    0.0000 H   0  0
    0.3286    2.6706    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 28  1  0
 22 10  2  0
 23  6  2  0
 24 11  2  0
 25 21  2  0
 26  3  1  0
 12 27  1  6
 28 35  1  0
 29  8  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 21  1  0
 35 40  1  0
 36 27  1  0
 27 37  1  6
 38 26  1  0
 39 33  1  0
 40 39  1  0
 41 29  1  0
 42 31  1  0
 43 42  2  0
 44 36  1  0
 45 41  1  0
 14  3  1  0
  4  7  1  0
 32 45  1  0
 43 30  1  0
 12 46  1  1
 13 47  1  1
 16 48  1  6
 19 49  1  1
 27 50  1  1
M  END

><pIC50 value against TTDS00095>
6.95860731484177

><pIC50 value against TTDR01167>
6.95860731484177

$$$$

          11280715502D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
   11.7647   -5.8826    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0576   -5.4626    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3361   -5.8627    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6306   -5.4364    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9090   -5.8365    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1997   -5.4126    0.0000 C   0  0  3  0  0  0           0  0  0
   12.4863   -5.4824    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7487   -6.7088    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4781   -5.8127    0.0000 S   0  0  0  0  0  0           0  0  0
    7.4659   -6.6367    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1713   -7.0629    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1569   -7.8830    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4354   -8.2831    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4581   -7.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7244   -7.8637    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7443   -7.0369    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2131   -4.5864    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4245   -9.1080    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7045   -9.5110    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1334   -9.5300    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6460   -4.6122    0.0000 C   0  0  0  0  0  0           0  0  0
  1  8  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 15  2  0     0  0
 10 16  2  0     0  0
  9 10  1  0     0  0
  6  9  1  0     0  0
  8 14  1  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  2  3  2  0     0  0
  6 17  1  0     0  0
  3  4  1  0     0  0
 13 18  1  0     0  0
  4  5  2  0     0  0
 18 19  1  0     0  0
  5  6  1  0     0  0
 18 20  1  0     0  0
  1  7  2  0     0  0
  4 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.27572413039921

><pIC50 value against TTDR01167>
5.27572413039921

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -3.3625   -2.6000    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6333   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9458   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750    1.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9917    0.2958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1292    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1708   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042    0.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7042    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7833   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0083   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2208   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8458   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 11  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11 16  1  0     0  0
 12  1  1  0     0  0
 13 24  1  0     0  0
 14  3  1  0     0  0
 15 23  1  0     0  0
 16 20  2  0     0  0
 17 19  1  0     0  0
 18 10  1  0     0  0
 19 15  2  0     0  0
 20 15  1  0     0  0
 21  4  1  0     0  0
 22  5  1  0     0  0
 23 13  1  0     0  0
 24 14  1  0     0  0
 25 21  2  0     0  0
 26 25  1  0     0  0
  3  5  1  0     0  0
 22 26  2  0     0  0
 17 11  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.63827216398241

><pIC50 value against TTDR01167>
7.63827216398241

$$$$

          11280715302D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    1.8042   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3750   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -3.8375    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9917   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0917   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042   -2.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1542   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -2.0750    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  7  2  0     0  0
  5  6  1  0     0  0
  6  8  2  0     0  0
  7  1  1  0     0  0
  8 13  1  0     0  0
  9 16  1  0     0  0
 10  2  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13 18  2  0     0  0
 14  9  1  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17 14  1  0     0  0
 18 22  1  0     0  0
 19 21  2  0     0  0
 20 15  1  0     0  0
 21 17  1  0     0  0
 22 17  2  0     0  0
 23 12  1  0     0  0
 24  4  1  0     0  0
 25  7  1  0     0  0
 26 20  2  0     0  0
 27 20  1  0     0  0
 28 29  1  0     0  0
 29 25  2  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 30  1  0     0  0
  2  4  1  0     0  0
 24 28  2  0     0  0
 19 13  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.07058107428571

><pIC50 value against TTDR01167>
7.07058107428571

$$$$

  CDK    9/16/09,10:4

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.7067  -13.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4195  -12.9819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1356  -13.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1353  -14.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8505  -14.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5644  -14.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5586  -13.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8429  -12.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8532  -15.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5690  -15.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5717  -16.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2821  -15.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8568  -17.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8591  -17.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5755  -18.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910  -17.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2851  -17.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793  -19.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8667  -19.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2957  -19.5672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223  -13.1445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387  -13.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9250  -14.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7090  -14.2228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137  -13.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021  -13.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779  -13.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631  -13.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785  -14.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014  -14.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2995  -20.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8355  -12.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0 
  8  3  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 11  1  0  0  0  0 
 15 18  1  0  0  0  0 
  5  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  1 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24  1  2  0  0  0  0 
 10 12  2  0  0  0  0 
 22 25  1  0  0  0  0 
  1  2  1  0  0  0  0 
 25 26  2  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  6  7  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 
  3  4  2  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
 14 15  2  0  0  0  0 
 20 31  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.76955107862173

><pIC50 value against TTDR01167>
7.05060999335509

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    1.7229    0.7182    0.0000 N   0  0
    4.5749    0.7555    0.0000 C   0  0
    5.7332    0.0830    0.0000 N   0  0
    1.0088   -2.1463    0.0000 C   0  0
    2.4328    1.1416    0.0000 C   0  0
    3.1509   -0.8760    0.0000 N   0  0
    1.7229   -1.6813    0.0000 N   0  0
    0.2989   -0.9092    0.0000 N   0  0
    4.9112   -0.0042    0.0000 C   0  0
    0.2782    0.7057    0.0000 C   0  0
    3.1509   -1.7478    0.0000 C   0  0
    0.9881    1.1209    0.0000 C   0  0  2  0  0  0
    3.1427    0.7348    0.0000 C   0  0  1  0  0  0
    5.9034    0.8843    0.0000 C   0  0
    5.1976    1.2911    0.0000 C   0  0
    0.2989   -1.7312    0.0000 C   0  0  2  0  0  0
    0.2906   -0.1038    0.0000 C   0  0
    3.8526    1.1541    0.0000 C   0  0
    2.4452   -2.1463    0.0000 C   0  0  2  0  0  0
    1.0005   -2.9683    0.0000 S   0  0
    2.4161    1.9636    0.0000 S   0  0
   -0.4359    1.1043    0.0000 O   0  0
    3.8733   -2.1463    0.0000 O   0  0
    6.2894   -0.5397    0.0000 O   0  0
    6.0072   -4.2262    0.0000 O   0  0
    0.9881    1.9511    0.0000 C   0  0  2  0  0  0
    6.0072   -3.3918    0.0000 C   0  0
   -0.4317   -0.4899    0.0000 C   0  0
    6.6257    1.2911    0.0000 C   0  0
    5.1976    2.1255    0.0000 C   0  0
   -0.4317   -2.1463    0.0000 C   0  0
    2.4328   -2.9683    0.0000 C   0  0
    6.7295   -2.9683    0.0000 C   0  0
    5.2973   -2.9683    0.0000 C   0  0
    0.2657    2.3497    0.0000 C   0  0
    1.6980    2.3621    0.0000 C   0  0
    6.2894   -1.3617    0.0000 C   0  0
    3.1509   -3.3918    0.0000 C   0  0
    4.5749   -3.3918    0.0000 C   0  0
   -1.1292   -0.9092    0.0000 C   0  0
    3.8733   -2.9683    0.0000 C   0  0
    6.6257    2.1255    0.0000 C   0  0
    5.9034    2.5490    0.0000 C   0  0
    7.4519   -3.3918    0.0000 C   0  0
    0.2657    3.1841    0.0000 C   0  0
   -1.1292   -1.7312    0.0000 C   0  0
    1.6703    1.5849    0.0000 H   0  0
    3.1924    1.5583    0.0000 H   0  0
    0.2938   -2.5562    0.0000 H   0  0
    3.1264   -2.6117    0.0000 H   0  0
    0.9796    2.7761    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5  1  2  0
  6 13  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  6  1  0
 12  1  1  0
 13  5  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  1  0
 21  5  1  0
 22 10  2  0
 23 11  2  0
 24  3  1  0
 25 27  2  0
 12 26  1  6
 27 34  1  0
 28  8  1  0
 29 14  2  0
 30 15  2  0
 16 31  1  1
 19 32  1  6
 33 27  1  0
 34 39  1  0
 35 26  1  0
 26 36  1  6
 37 24  1  0
 38 32  1  0
 39 41  1  0
 40 28  1  0
 41 38  1  0
 42 43  2  0
 43 30  1  0
 44 33  1  0
 45 35  1  0
 46 40  1  0
 14  3  1  0
  7  4  2  0
 46 31  1  0
 42 29  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 26 51  1  1
M  END

><pIC50 value against TTDS00095>
7.07058107428571

><pIC50 value against TTDR01167>
7.07058107428571

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
    0.0370  -20.9283    0.0000 C   0  0
    0.0356  -21.7560    0.0000 C   0  0
    0.7487  -22.1689    0.0000 C   0  0
    1.4680  -21.7554    0.0000 C   0  0
    1.4649  -20.9244    0.0000 C   0  0
    0.7467  -20.5156    0.0000 C   0  0
    2.1772  -20.5084    0.0000 C   0  0
    2.8938  -20.9173    0.0000 C   0  0
    3.6061  -20.5012    0.0000 C   0  0
    4.3227  -20.9102    0.0000 N   0  0
    3.6021  -19.6763    0.0000 O   0  0
    5.0352  -20.4942    0.0000 O   0  0
   -0.6794  -22.1675    0.0000 C   0  0
   -1.3933  -21.7539    0.0000 N   0  0
   -1.3873  -20.9239    0.0000 C   0  0
   -2.0970  -20.5104    0.0000 C   0  0
   -2.8146  -20.9184    0.0000 C   0  0
   -2.8178  -21.7444    0.0000 C   0  0  1  0  0  0
   -2.1034  -22.1624    0.0000 C   0  0
   -3.5342  -22.1534    0.0000 C   0  0
   -4.1840  -23.3215    0.0000 N   0  0
   -3.4347  -22.9763    0.0000 C   0  0
   -4.7438  -22.7154    0.0000 C   0  0
   -4.3382  -21.9978    0.0000 C   0  0
   -4.7567  -21.2899    0.0000 C   0  0
   -5.5808  -21.2984    0.0000 C   0  0
   -5.9845  -22.0206    0.0000 C   0  0
   -5.5635  -22.7256    0.0000 C   0  0
    0.7472  -22.9939    0.0000 F   0  0
   -2.7144  -23.3786    0.0000 C   0  0
   -2.7026  -24.2035    0.0000 C   0  0
   -2.0059  -22.9559    0.0000 C   0  0
   -2.0075  -23.7876    0.0000 C   0  0
  8  9  1  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
 18 20  1  1
 20 24  1  0
  9 10  1  0
  2  3  1  0
 23 21  1  0
 21 22  1  0
 22 20  2  0
  9 11  2  0
  5  6  2  0
 23 24  2  0
 10 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
  2 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 28 23  1  0
 13 14  1  0
  3 29  1  0
 14 15  1  0
 22 30  1  0
  5  7  1  0
 30 31  1  0
  3  4  2  0
 30 32  1  0
  7  8  2  0
 30 33  1  0
M  END

><pIC50 value against TTDS00095>
8.1249387366083

><pIC50 value against TTDR01167>
6.92811799269387

$$$$

  SciTegic01161211242D

110113  0  0  0  0            999 V2000
   -4.0792  -12.1417    0.0000 C   0  0
   -3.3667  -11.7292    0.0000 N   0  0
   -2.6542  -12.1375    0.0000 C   0  0
   -1.9417  -11.7250    0.0000 C   0  0
   -1.2292  -12.1333    0.0000 N   0  0
   -0.5167  -11.7208    0.0000 C   0  0
    0.1958  -12.1292    0.0000 C   0  0  1  0  0  0
    0.9083  -11.7167    0.0000 N   0  0
    1.6208  -12.1250    0.0000 C   0  0
    2.3333  -11.7125    0.0000 C   0  0  1  0  0  0
    3.0458  -12.1208    0.0000 N   0  0
    3.7583  -11.7083    0.0000 C   0  0
    4.4708  -12.1167    0.0000 C   0  0  1  0  0  0
    5.1833  -11.7042    0.0000 N   0  0
    5.8958  -12.1125    0.0000 C   0  0
    6.6083  -11.7000    0.0000 C   0  0  1  0  0  0
    7.3208  -12.1083    0.0000 N   0  0
    8.0333  -11.6958    0.0000 C   0  0
    8.7458  -12.1042    0.0000 C   0  0  1  0  0  0
    9.4583  -11.6917    0.0000 C   0  0
   10.1708  -12.1000    0.0000 C   0  0
   10.8833  -11.6875    0.0000 C   0  0  1  0  0  0
   -4.7941  -11.7300    0.0000 C   0  0
   -4.7951  -10.9050    0.0000 O   0  0
   -5.5081  -12.1434    0.0000 N   0  0
   -2.6524  -12.9625    0.0000 O   0  0
   -0.5185  -10.8958    0.0000 O   0  0
    0.1976  -12.9542    0.0000 C   0  0
   -0.5159  -13.3682    0.0000 C   0  0
    0.9130  -13.3651    0.0000 C   0  0
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   11.5963  -10.4491    0.0000 C   0  0
   11.5953   -9.6241    0.0000 C   0  0
   12.3093   -9.2108    0.0000 C   0  0
   12.3083   -8.3858    0.0000 N   0  0
   12.3123  -11.6858    0.0000 C   0  0
   13.0275  -12.0970    0.0000 C   0  0  2  0  0  0
   12.3113  -10.8608    0.0000 O   0  0
   13.2788  -12.8801    0.0000 C   0  0
   14.1038  -12.8849    0.0000 C   0  0
   14.3633  -12.1017    0.0000 C   0  0
   13.6986  -11.6130    0.0000 N   0  0
   13.7024  -10.7880    0.0000 C   0  0
   14.4188  -10.3788    0.0000 C   0  0
   12.9899  -10.3723    0.0000 O   0  0
   14.4226   -9.5538    0.0000 N   0  0
   15.1389   -9.1446    0.0000 C   0  0
   15.1427   -8.3196    0.0000 O   0  0
   15.8515   -9.5604    0.0000 C   0  0
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   17.2804   -9.5670    0.0000 C   0  0
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   30.6306   -6.5262    0.0000 N   0  0
   30.2146   -7.2387    0.0000 O   0  0
  7 28  1  1
 55 56  1  0
  3  4  1  0
 21 57  2  0
 28 29  1  0
 22 58  1  0
 14 15  1  0
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 28 30  1  0
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 58 64  1  0
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 32 33  1  0
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 16 17  1  0
 33 34  1  0
  8  9  1  0
 34 35  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 65  1  0
 17 18  1  0
 70 71  1  0
 35 36  1  0
 71 72  1  0
  4  5  1  0
 71 73  2  0
 12 37  2  0
 72 74  1  0
 18 19  1  0
 74 75  1  0
 13 38  1  1
 75 76  2  0
  9 10  1  0
 75 77  1  0
 38 39  1  0
 77 78  1  0
 19 20  1  0
 78 79  1  0
 39 40  1  0
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  2  3  1  0
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 40 41  1  0
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 20 21  1  0
 82 83  1  0
 41 42  1  0
 83 84  1  0
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 10 11  1  0
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 21 22  1  0
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 87 88  1  0
 88 84  2  0
  5  6  1  0
 87 89  1  0
 15 45  2  0
 89 90  2  0
  1 23  1  0
 90 91  1  0
 16 46  1  6
 91 92  2  0
 11 12  1  0
 92 93  1  0
 46 47  1  0
 93 94  2  0
 94 89  1  0
 95 96  2  0
 23 24  2  0
 47 48  1  0
  1  2  1  0
 48 49  1  0
 23 25  1  0
 96 97  1  0
 97 98  1  0
 98 99  2  0
 99 95  1  0
 92 95  1  0
 49 50  1  0
 97100  1  0
 12 13  1  0
100101  1  0
 18 51  2  0
101102  1  0
  3 26  2  0
102103  1  0
 19 52  1  1
103104  1  0
  6  7  1  0
 65105  1  6
 52 53  1  0
104106  1  0
  6 27  2  0
106107  1  0
 53 54  1  0
107108  2  0
 13 14  1  0
107109  1  0
 54 55  1  0
109110  1  0
M  END

><pIC50 value against TTDS00095>
7.85387196432176

><pIC50 value against TTDR01167>
6.14508697769215

$$$$

          11280715302D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    6.8292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -0.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    1.0583    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1917    1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3875   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000    1.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    0.1083    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  6  1  0     0  0
  5  1  1  0     0  0
  6 14  1  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14 15  1  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 11  2  0     0  0
 18 12  1  0     0  0
 19  3  2  0     0  0
 20  8  2  0     0  0
 21 18  2  0     0  0
 22 18  1  0     0  0
 23 19  1  0     0  0
 24 23  2  0     0  0
 25 22  2  0     0  0
 26 21  1  0     0  0
 27 25  1  0     0  0
 16 15  2  0     0  0
 24 20  1  0     0  0
 26 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.2839966563652

><pIC50 value against TTDR01167>
5.2839966563652

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    7.8618   -6.4434    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2446   -7.1769    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0694   -7.2111    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3010   -5.7475    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1246   -5.7782    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5122   -6.5081    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3262   -6.3650    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4416   -5.5466    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6990   -5.1840    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1703   -5.1596    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8697   -5.5971    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5983   -5.2101    0.0000 N   0  0  3  0  0  0           0  0  0
   13.2977   -5.6476    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6275   -4.3856    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3561   -3.9986    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3852   -3.1741    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0264   -5.2606    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7226   -5.7010    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4507   -5.3147    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4803   -4.4893    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7759   -4.0518    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0506   -4.4406    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2084   -4.1013    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9084   -4.5379    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6365   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3366   -4.5865    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6646   -3.3254    0.0000 O   0  0  0  0  0  0           0  0  0
   19.0647   -4.1986    0.0000 O   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 12 14  1  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
 13 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  8 10  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  5  6  1  0     0  0
 20 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  2  3  1  0     0  0
 25 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.74472749489669

><pIC50 value against TTDR01167>
7.82390874094432

$$$$

          11280715482D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    3.0375   -0.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5500    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0958    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083    1.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3375    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208    0.4083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3375   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2333    0.8208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -0.0042    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  5  2  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11 13  2  0     0  0
 12  4  2  0     0  0
 13 15  1  0     0  0
 14  8  2  0     0  0
 15 12  1  0     0  0
 16  8  1  0     0  0
 17  6  1  0     0  0
 18 16  1  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
  5  4  1  0     0  0
 23 22  2  0     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.68193666503724

><pIC50 value against TTDR01167>
5.68193666503724

$$$$

  SciTegic04151115542D

 39 43  0  0  0  0            999 V2000
   13.9027   -1.8750    0.0000 C   0  0
   13.9016   -2.7023    0.0000 C   0  0
   14.6164   -3.1152    0.0000 C   0  0
   14.6146   -1.4622    0.0000 C   0  0
   15.3300   -1.8713    0.0000 C   0  0
   15.3307   -2.6982    0.0000 C   0  0
   16.0460   -3.1091    0.0000 N   0  0
   16.7611   -2.6944    0.0000 C   0  0
   16.7563   -1.8644    0.0000 N   0  0
   16.0404   -1.4572    0.0000 C   0  0
   16.0360   -0.6322    0.0000 N   0  0
   16.7483   -0.2159    0.0000 C   0  0
   17.4603   -0.6280    0.0000 C   0  0
   18.1721   -0.2124    0.0000 C   0  0
   18.1682    0.6134    0.0000 C   0  0
   17.4465    1.0220    0.0000 C   0  0
   16.7377    0.6040    0.0000 C   0  0
   18.8886   -0.6215    0.0000 Cl  0  0
   18.8799    1.0307    0.0000 O   0  0
   19.5971    0.6229    0.0000 C   0  0
   20.3088    1.0401    0.0000 C   0  0
   21.0240    0.6298    0.0000 C   0  0
   21.7353    1.0463    0.0000 C   0  0
   21.7302    1.8722    0.0000 C   0  0
   21.0080    2.2797    0.0000 C   0  0
   20.2997    1.8608    0.0000 C   0  0
   22.4522    0.6382    0.0000 F   0  0
   13.1903   -1.4628    0.0000 C   0  0
   13.1914   -0.6367    0.0000 C   0  0
   12.4777   -0.2244    0.0000 C   0  0
   11.7623   -0.6372    0.0000 C   0  0
   11.7652   -1.4664    0.0000 C   0  0
   12.4795   -1.8749    0.0000 C   0  0
   11.0523   -1.8816    0.0000 C   0  0
   10.3362   -1.4718    0.0000 C   0  0
    9.6233   -1.8870    0.0000 C   0  0
    8.9073   -1.4772    0.0000 N   0  0
    9.6264   -2.7120    0.0000 O   0  0
    8.1944   -1.8924    0.0000 O   0  0
  8  9  1  0
 15 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
  5  6  1  0
 23 27  1  0
 12 13  2  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
 14 15  2  0
 31 32  1  0
  1  2  2  0
 32 33  2  0
 33 28  1  0
  1 28  1  0
 15 16  1  0
 32 34  1  0
  7  8  2  0
 34 35  2  0
 16 17  2  0
 35 36  1  0
 17 12  1  0
 36 37  1  0
  5  4  2  0
 36 38  2  0
 14 18  1  0
 37 39  1  0
M  END

><pIC50 value against TTDS00095>
7.45593195564972

><pIC50 value against TTDR01167>
7.06550154875643

$$$$

          11280715532D 1   1.00000     0.00000     0

 24 24  0     1  0            999 V2000
   -0.8509  -22.6076    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1376  -22.1947    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5756  -22.6035    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2889  -22.1906    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0022  -22.5993    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7154  -22.1864    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4287  -22.5951    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1420  -22.1822    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.1395  -21.3688    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5749  -20.9544    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5730  -20.1285    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2910  -21.3657    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2874  -19.7139    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9980  -19.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7040  -20.4270    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8719  -19.0002    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5667  -22.1956    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8499  -23.4335    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2814  -22.6093    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9975  -22.1998    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7101  -22.6100    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7134  -23.4363    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9978  -23.8506    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2790  -23.4386    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 11 13  1  0     0  0
  6  7  1  0     0  0
 13 14  1  0     0  0
  3  4  1  0     0  0
 13 15  1  0     0  0
  7  8  1  0     0  0
 13 16  1  0     0  0
  1 17  1  0     0  0
  2  9  1  1     0  0
  1 18  2  0     0  0
  4  5  1  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 10 12  2  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
M  END

><pIC50 value against TTDS00095>
5.89619627904404

><pIC50 value against TTDR01167>
7.44369749923271

$$$$

          11280715202D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375    0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5875    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3708   -0.3500    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.1708   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7083   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5625    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0458    0.4333    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  5  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  7  2  0     0  0
 10 14  1  0     0  0
 11  7  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14 16  1  0     0  0
 15 11  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 15  1  0     0  0
 19 13  2  0     0  0
 20 12  1  0     0  0
 21 19  1  0     0  0
  6  3  2  0     0  0
 21 20  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.31875876262441

><pIC50 value against TTDR01167>
6.76955107862173

$$$$

          11280715092D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
    3.1625    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542    1.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3125    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750    0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4000    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4000   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  8  2  0     0  0
 12 10  2  0     0  0
 13 11  1  0     0  0
 14 13  2  0     0  0
 12 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.5543957967264

><pIC50 value against TTDR01167>
6.5543957967264

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -1.0625   -0.8750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  6  4  1  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 16  1  0     0  0
 10  2  2  0     0  0
 11  8  1  0     0  0
 12  9  2  0     0  0
 13 11  1  0     0  0
 14  3  1  0     0  0
 15  5  1  0     0  0
 16 21  1  0     0  0
 17  8  2  0     0  0
 18  6  1  0     0  0
 19 11  2  0     0  0
 20 14  1  0     0  0
 21 23  1  0     0  0
 22 25  1  0     0  0
 23 20  1  0     0  0
 24 17  1  0     0  0
 25 18  2  0     0  0
 26 24  2  0     0  0
  5  2  1  0     0  0
 15 22  2  0     0  0
 19 26  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.09691001300806

><pIC50 value against TTDR01167>
5

$$$$

          11280715472D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
   -1.7208    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333    1.1833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7208   -0.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0083    2.0083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2958    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1458    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.1750    0.0000 S   0  0  0  0  0  0           0  0  0
    0.4250    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8625    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8625   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833   -0.0667    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  1  2  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9  6  1  0     0  0
 10  9  1  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13 11  1  0     0  0
 14 12  2  0     0  0
 15 14  1  0     0  0
 15 13  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.55284196865778

><pIC50 value against TTDR01167>
5.55284196865778

$$$$

  SciTegic10121214052D

 48 51  0  0  1  0            999 V2000
    0.1036    0.3687    0.0000 C   0  0
    0.1160   -0.4641    0.0000 N   0  0
    1.5331    0.3812    0.0000 N   0  0
    0.8246   -1.7029    0.0000 C   0  0
    0.8080    0.7831    0.0000 C   0  0  1  0  0  0
    2.9750   -0.4268    0.0000 N   0  0
    2.2416    0.8038    0.0000 C   0  0
    1.5455   -1.2845    0.0000 N   0  0
    4.4003    0.4185    0.0000 C   0  0
    2.9708   -1.2555    0.0000 C   0  0
    0.1160   -1.2845    0.0000 C   0  0  1  0  0  0
    2.9626    0.3978    0.0000 C   0  0  2  0  0  0
    5.2995   -0.5635    0.0000 N   0  0
    4.4915   -0.4019    0.0000 C   0  0
    2.2416   -1.6450    0.0000 C   0  0  2  0  0  0
    3.6669    0.8162    0.0000 C   0  0
    5.1461    0.7582    0.0000 C   0  0
    5.7097    0.1574    0.0000 C   0  0
   -0.6173    0.7665    0.0000 O   0  0
    0.8246   -2.5275    0.0000 O   0  0
    2.2375    1.6242    0.0000 O   0  0
    3.6669   -1.6698    0.0000 O   0  0
    0.8080    1.6118    0.0000 C   0  0  2  0  0  0
    5.7967   -3.7581    0.0000 O   0  0
   -0.6049   -0.0497    0.0000 C   0  0
    5.8091   -2.9377    0.0000 C   0  0
   -0.6049   -1.7029    0.0000 C   0  0
    5.3989    1.5372    0.0000 C   0  0
    2.2375   -2.4778    0.0000 C   0  0
    6.5052    0.3314    0.0000 C   0  0
    6.5301   -2.5275    0.0000 C   0  0
    5.0964   -2.5109    0.0000 C   0  0
    0.0870    2.0137    0.0000 C   0  0
    1.5165    2.0344    0.0000 C   0  0
    2.9377   -2.9004    0.0000 C   0  0
   -1.3134   -0.4641    0.0000 C   0  0
    4.3796   -2.9129    0.0000 C   0  0
    3.6669   -2.4902    0.0000 C   0  0
    7.2469   -2.9502    0.0000 C   0  0
   -1.3134   -1.2845    0.0000 C   0  0
    0.0663    2.8424    0.0000 C   0  0
    6.1945    1.7236    0.0000 C   0  0
    6.7538    1.1187    0.0000 C   0  0
    0.1250    1.2459    0.0000 H   0  0
    0.1129   -2.1095    0.0000 H   0  0
    3.0107    1.2214    0.0000 H   0  0
    2.7676   -2.2806    0.0000 H   0  0
    0.7959    2.4367    0.0000 H   0  0
  2  1  1  0
  3  5  1  0
  4 11  1  0
  5  1  1  0
  6 12  1  0
  7  3  1  0
  8  4  1  0
  9 16  1  0
 10  6  1  0
 11  2  1  0
 12  7  1  0
 13 14  1  0
 14  9  2  0
 15  8  1  0
 12 16  1  6
 17  9  1  0
 18 17  2  0
 19  1  2  0
 20  4  2  0
 21  7  2  0
 22 10  2  0
  5 23  1  6
 24 26  2  0
 25  2  1  0
 26 32  1  0
 11 27  1  1
 28 17  1  0
 15 29  1  6
 30 18  1  0
 31 26  1  0
 32 37  1  0
 33 23  1  0
 23 34  1  6
 35 29  1  0
 36 25  1  0
 37 38  1  0
 38 35  1  0
 39 31  1  0
 40 36  1  0
 41 33  1  0
 42 28  2  0
 43 42  1  0
 40 27  1  0
 10 15  1  0
 13 18  1  0
 30 43  2  0
  5 44  1  1
 11 45  1  6
 12 46  1  1
 15 47  1  1
 23 48  1  1
M  END

><pIC50 value against TTDS00095>
8.69897000433602

><pIC50 value against TTDR01167>
8.69897000433602

$$$$

  SciTegic01161211262D

 27 29  0  0  0  0            999 V2000
    3.7739  -14.0589    0.0000 N   0  0
    4.2225  -12.7908    0.0000 C   0  0
    3.3904  -12.7671    0.0000 N   0  0
    3.1115  -13.5522    0.0000 C   0  0
    4.4586  -13.5853    0.0000 C   0  0
    5.1702  -14.0027    0.0000 C   0  0
    5.1636  -14.8275    0.0000 C   0  0
    5.8748  -15.2440    0.0000 C   0  0
    6.5926  -14.8355    0.0000 C   0  0
    6.5947  -14.0062    0.0000 C   0  0
    5.8828  -13.5935    0.0000 C   0  0
    7.3101  -13.5953    0.0000 C   0  0
    8.0236  -14.0093    0.0000 C   0  0
    8.7390  -13.5984    0.0000 C   0  0
    9.4526  -14.0124    0.0000 N   0  0
    8.7408  -12.7734    0.0000 O   0  0
    9.4508  -14.8374    0.0000 O   0  0
    2.3205  -13.7868    0.0000 C   0  0
    4.7252  -12.1366    0.0000 C   0  0
    3.7542  -14.8837    0.0000 C   0  0
    3.0300  -15.2790    0.0000 C   0  0
    3.0103  -16.1038    0.0000 C   0  0
    2.2862  -16.4936    0.0000 C   0  0
    2.2662  -17.3176    0.0000 C   0  0
    2.9711  -17.7479    0.0000 C   0  0
    3.6977  -17.3482    0.0000 C   0  0
    3.7142  -16.5255    0.0000 C   0  0
 12 13  2  0
  3  4  2  0
 13 14  1  0
  6  7  2  0
 14 15  1  0
  2  3  1  0
 14 16  2  0
  7  8  1  0
 15 17  1  0
  4  1  1  0
  4 18  1  0
  8  9  2  0
  2 19  1  0
  1  5  1  0
  1 20  1  0
  9 10  1  0
 20 21  1  0
  5  2  2  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 11  6  1  0
 23 24  1  0
 24 25  2  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  2  0
 27 22  1  0
M  END

><pIC50 value against TTDS00095>
7.10237290870956

><pIC50 value against TTDR01167>
6.92081875395237

$$$$

  SciTegic01161211252D

 34 36  0  0  0  0            999 V2000
   -2.2973  -18.7291    0.0000 C   0  0
   -2.2984  -19.5565    0.0000 C   0  0
   -1.5836  -19.9694    0.0000 C   0  0
   -0.8672  -19.5560    0.0000 C   0  0
   -0.8700  -18.7255    0.0000 C   0  0
   -1.5854  -18.3164    0.0000 C   0  0
   -0.1520  -19.9674    0.0000 N   0  0
    0.5618  -19.5538    0.0000 C   0  0
    1.2769  -19.9652    0.0000 C   0  0
    0.5605  -18.7288    0.0000 O   0  0
    1.9875  -19.5500    0.0000 C   0  0
    2.7000  -19.9583    0.0000 C   0  0
    3.4125  -19.5458    0.0000 C   0  0
    4.1250  -19.9542    0.0000 C   0  0
    4.8381  -19.5394    0.0000 C   0  0
    5.5539  -19.9496    0.0000 C   0  0
    6.2671  -19.5348    0.0000 N   0  0
    5.5566  -20.7746    0.0000 O   0  0
    6.9829  -19.9450    0.0000 O   0  0
   -3.0132  -19.9684    0.0000 C   0  0
   -3.7907  -19.6903    0.0000 N   0  0
   -4.2963  -20.3421    0.0000 N   0  0
   -3.8326  -21.0245    0.0000 N   0  0
   -3.0404  -20.7943    0.0000 C   0  0
   -4.2500  -21.7333    0.0000 C   0  0
   -5.0736  -21.7235    0.0000 C   0  0
   -5.4909  -22.4315    0.0000 C   0  0
   -5.0857  -23.1483    0.0000 C   0  0
   -4.2589  -23.1528    0.0000 C   0  0
   -3.8453  -22.4442    0.0000 C   0  0
   -6.3175  -22.4240    0.0000 C   0  0
   -6.7281  -21.7058    0.0000 O   0  0
   -3.8500  -23.8693    0.0000 C   0  0
   -4.2661  -24.5817    0.0000 O   0  0
 16 17  1  0
 16 18  2  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  2 20  1  0
 20 21  1  0
  8 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 30 25  1  0
 14 15  1  0
 27 31  1  0
  3  4  2  0
 31 32  1  0
 15 16  1  0
 29 33  1  0
  7  8  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00095>
8.24412514432751

><pIC50 value against TTDR01167>
8.72124639904717

$$$$

  SciTegic06141115222D

 19 19  0  0  0  0            999 V2000
    2.2748   -5.8996    0.0000 C   0  0
    2.9950   -5.4813    0.0000 C   0  0
    2.9883   -4.6512    0.0000 C   0  0
    3.7047   -4.2305    0.0000 C   0  0
    3.6997   -3.4021    0.0000 C   0  0
    4.4137   -2.9854    0.0000 S   0  3
    5.1365   -3.3994    0.0000 C   0  0
    5.1391   -4.2273    0.0000 C   0  0
    5.8596   -4.6374    0.0000 C   0  0
    6.5800   -4.2191    0.0000 C   0  0
    6.5734   -3.3923    0.0000 C   0  0
    5.8506   -2.9828    0.0000 C   0  0
    7.2996   -4.6314    0.0000 Cl  0  0
    4.4126   -2.1549    0.0000 O   0  5
    2.2832   -6.7284    0.0000 C   0  0
    1.5626   -7.1495    0.0000 C   0  0
    0.8445   -6.7362    0.0000 O   0  0
    1.5690   -7.9779    0.0000 N   0  0
    0.8536   -8.3957    0.0000 O   0  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 12  2  0
  6  7  1  0
  5  6  1  0
 10 13  1  0
  1  2  1  0
  6 14  1  0
  2  3  1  0
  1 15  1  0
  3  4  1  0
  4  5  1  0
  7  8  1  0
 16 17  2  0
 16 18  1  0
  8  9  2  0
 18 19  1  0
 15 16  1  0
M  CHG  2   6   1  14  -1
M  END

><pIC50 value against TTDS00095>
5.79588001734407

><pIC50 value against TTDR01167>
5.79588001734407

$$$$

  CDK    9/16/09,10:4

 36 38  0  0  0  0  0  0  0  0999 V2000
    5.5504   -5.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2600   -4.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9772   -5.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2533   -3.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9839   -5.9727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -4.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -5.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206   -4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8380   -5.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5487   -4.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2660   -5.1171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9761   -5.5276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6802   -4.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8630   -5.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683   -4.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463   -3.8652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946   -4.9673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -4.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581   -3.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649   -4.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340   -3.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -3.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -5.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -5.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -6.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2797   -7.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559   -5.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644   -7.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5711   -8.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   -8.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642   -9.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5822  -10.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956   -9.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2855   -8.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0144  -10.0925    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  6  0  0  0 
 18 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  3  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 18 20  1  0  0  0  0 
 11 13  2  0  0  0  0 
  5 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 14  2  0  0  0  0 
 26 28  2  0  0  0  0 
  2  4  2  0  0  0  0 
 27 29  1  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 29 30  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 16 19  1  0  0  0  0 
 32 33  2  0  0  0  0 
 18 17  1  0  0  0  0 
 33 34  1  0  0  0  0 
 17 15  2  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
  8  9  1  0  0  0  0 
 34 36  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.45593195564972

><pIC50 value against TTDR01167>
6.55284196865778

$$$$

  SciTegic11161115462D

 31 35  0  0  0  0            999 V2000
    2.7999   -4.2086    0.0000 C   0  0
    2.0942   -4.6313    0.0000 C   0  0
    3.5428   -5.4249    0.0000 N   0  0
    3.5210   -4.6015    0.0000 C   0  0
    2.8318   -5.8540    0.0000 C   0  0
    2.1106   -5.4518    0.0000 C   0  0
    1.4065   -5.8750    0.0000 C   0  0
    2.1424   -7.1025    0.0000 C   0  0
    2.8494   -6.6748    0.0000 C   0  0
    1.4162   -6.7023    0.0000 C   0  0
    0.7116   -7.1286    0.0000 F   0  0
    8.0978   -2.7871    0.0000 C   0  0
    8.8088   -3.1981    0.0000 N   0  0
    9.5265   -2.7910    0.0000 C   0  0
    9.5250   -1.9640    0.0000 C   0  0
    8.8139   -1.5483    0.0000 C   0  0
    8.0964   -1.9599    0.0000 N   0  0
   10.2447   -1.5483    0.0000 C   0  0
   10.9560   -1.9640    0.0000 O   0  0
    6.4801   -4.1894    0.0000 C   0  0  2  0  0  0
    7.2883   -4.0183    0.0000 C   0  0
    7.3802   -3.1940    0.0000 N   0  0
    6.6229   -2.8594    0.0000 C   0  0
    6.0731   -3.4718    0.0000 C   0  0  2  0  0  0
    5.6552   -4.1868    0.0000 C   0  0  1  0  0  0
    4.9394   -4.6000    0.0000 N   0  0
    4.2323   -4.1913    0.0000 C   0  0
    6.6913   -4.9777    0.0000 H   0  0
    5.6537   -2.7573    0.0000 H   0  0
   10.2368   -0.7269    0.0000 N   0  0
   10.8879   -0.2139    0.0000 O   0  0
  6  7  2  0
  7 10  1  0
 10  8  2  0
  8  9  1  0
  9  5  2  0
 10 11  1  0
  1  2  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  1  0
 18 19  2  0
 15 18  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 27 26  1  0
 23 24  1  0
 20 28  1  6
 24 25  1  0
 24 29  1  6
 20 25  1  0
 20 24  1  0
 18 30  1  0
 30 31  1  0
 25 26  1  6
 12 22  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 27  4  1  0
M  END

><pIC50 value against TTDS00095>
8.52287874528034

><pIC50 value against TTDR01167>
5.67778070526608

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    7.3792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3875   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9500   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4833   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.1875    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  8  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 20  1  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 25  2  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15  7  2  0     0  0
 16 18  1  0     0  0
 17  5  1  0     0  0
 18 11  1  0     0  0
 19  7  1  0     0  0
 20 21  1  0     0  0
 21 24  1  0     0  0
 22 15  1  0     0  0
 23 13  1  0     0  0
 24 14  2  0     0  0
 25 16  1  0     0  0
 26 17  1  0     0  0
 27 30  2  0     0  0
 28 16  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 23 21  2  0     0  0
 22 17  2  0     0  0
 12 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.33724216831843

><pIC50 value against TTDR01167>
5.33724216831843

$$$$

          11280715212D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    9.3542    1.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6375    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -3.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -2.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6375    2.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0750    0.5833    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7667    1.7208    0.0000 F   0  0  0  0  0  0           0  0  0
    8.9375    0.2833    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9250   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 17  1  0     0  0
  4  3  1  0     0  0
  5 12  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11  5  1  0     0  0
 12 16  2  0     0  0
 13 15  1  0     0  0
 14  4  1  0     0  0
 15 14  2  0     0  0
 16 14  1  0     0  0
 17 21  1  0     0  0
 18  2  1  0     0  0
 19 11  2  0     0  0
 20 11  1  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
 25 20  2  0     0  0
 26 19  1  0     0  0
 27 25  1  0     0  0
 13  5  2  0     0  0
 27 26  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDR01167>
5.52287874528034

$$$$

          11280715212D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    9.3542    1.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6375    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -3.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3542   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -2.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6375    2.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0750    0.5833    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7667    1.7208    0.0000 F   0  0  0  0  0  0           0  0  0
    8.9375    0.2833    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3542   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 16  1  0     0  0
  4  3  1  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  4  1  0     0  0
  8  3  2  0     0  0
  9  2  2  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  5  1  0     0  0
 14 15  1  0     0  0
 15 18  2  0     0  0
 16 21  1  0     0  0
 17  2  1  0     0  0
 18  7  1  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 23  1  0     0  0
 22 17  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
 25 20  2  0     0  0
 26 19  1  0     0  0
 27 25  1  0     0  0
  5 14  2  0     0  0
 27 26  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.42021640338319

><pIC50 value against TTDR01167>
6.42021640338319

$$$$

  CDK    9/16/09,9:45

 30 32  0  0  0  0  0  0  0  0999 V2000
   -4.7448   -9.9928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9521   -9.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262   -8.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023   -8.6565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2055   -9.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -8.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990   -8.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -8.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -7.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -7.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -7.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233  -10.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667   -7.2884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516   -7.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -7.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   -8.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -7.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895   -7.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -7.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198   -7.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350   -7.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502   -7.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653   -7.7044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503   -6.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760   -7.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8351  -10.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1137  -11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5843  -12.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7683  -12.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890  -11.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 14 16  2  0  0  0  0 
  3  4  1  0  0  0  0 
 15 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  3  6  1  0  0  0  0 
 22 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
 23 25  1  0  0  0  0 
  1 12  1  0  0  0  0 
 12 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
  9 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  6  7  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 12  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.56703070912559

><pIC50 value against TTDR01167>
8.88605664769316

$$$$

          11280715482D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.6667   -1.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1792   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -1.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6875   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6875   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2500   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0250   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -1.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9667   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6792    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3250   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4375   -1.9750    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  1  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9 10  1  0     0  0
 10 14  2  0     0  0
 11  2  2  0     0  0
 12  4  2  0     0  0
 13  3  2  0     0  0
 14 18  1  0     0  0
 15  9  2  0     0  0
 16  7  1  0     0  0
 17  7  1  0     0  0
 18 12  1  0     0  0
 19  9  1  0     0  0
 20  8  1  0     0  0
 21 19  1  0     0  0
 22 16  2  0     0  0
 23 16  1  0     0  0
 24 17  2  0     0  0
 25 17  1  0     0  0
 26 23  2  0     0  0
 27 24  1  0     0  0
 28 25  2  0     0  0
 29 22  1  0     0  0
 30 26  1  0     0  0
 31 28  1  0     0  0
  4  5  1  0     0  0
 18 20  2  0     0  0
 27 31  2  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.10292299679058

><pIC50 value against TTDR01167>
5.10292299679058

$$$$

  CDK    9/16/09,9:55

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.5101   -8.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -8.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -9.2706    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -8.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -7.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -9.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528  -10.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759   -8.3933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422   -8.0958    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697   -9.5237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -9.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935   -9.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085  -10.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -9.4399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702   -8.8304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421  -10.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551  -11.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899  -12.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113  -12.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969  -11.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595  -10.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477  -13.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  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 12  2  0  0  0  0 
  6  8  2  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 14 17  1  0  0  0  0 
  7 11  1  0  0  0  0 
 20 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.74472749489669

><pIC50 value against TTDR01167>
6.22184874961636

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    2.1644   -0.6316    0.0000 N   0  0
    5.0194   -0.5980    0.0000 C   0  0
    6.1816   -1.2675    0.0000 N   0  0
    1.4444   -3.5035    0.0000 C   0  0
    3.5919   -2.2276    0.0000 N   0  0
    2.8719   -0.2064    0.0000 C   0  0
    2.1644   -3.0318    0.0000 N   0  0
    0.7453   -2.2612    0.0000 N   0  0
    5.3605   -1.3517    0.0000 C   0  0
    0.7243   -0.6485    0.0000 C   0  0
    3.5919   -3.0992    0.0000 C   0  0
    1.4317   -0.2190    0.0000 C   0  0  2  0  0  0
    3.5793   -0.6106    0.0000 C   0  0  2  0  0  0
    6.3458   -0.4590    0.0000 C   0  0
    5.6468   -0.0632    0.0000 C   0  0
    0.7453   -3.0824    0.0000 C   0  0  2  0  0  0
    0.7243   -1.4528    0.0000 C   0  0
    4.2993   -0.1937    0.0000 C   0  0
    2.8929   -3.5035    0.0000 C   0  0  2  0  0  0
    1.4444   -4.3246    0.0000 O   0  0
    0.0042   -0.2443    0.0000 O   0  0
    7.1670   -4.3246    0.0000 C   0  0
    6.4469   -4.7415    0.0000 C   0  0
    2.8592    0.6148    0.0000 O   0  0
    4.3204   -3.5035    0.0000 O   0  0
    7.1543   -3.5161    0.0000 O   0  0
    6.4469   -5.5331    0.0000 O   0  0
    6.7374   -1.8865    0.0000 O   0  0
    1.4317    0.5937    0.0000 C   0  0  2  0  0  0
    0.0169   -1.8360    0.0000 C   0  0
    7.0743   -0.0632    0.0000 C   0  0
    5.6468    0.7790    0.0000 C   0  0
    0.0169   -3.5035    0.0000 C   0  0
    2.8719   -4.3246    0.0000 C   0  0
    5.7479   -4.3246    0.0000 C   0  0
    7.8618   -4.7289    0.0000 C   0  0
    0.7117    0.9980    0.0000 C   0  0
    2.1349    1.0190    0.0000 C   0  0
    6.7374   -2.7076    0.0000 C   0  0
    3.5919   -4.7415    0.0000 C   0  0
    5.0194   -4.7415    0.0000 C   0  0
   -0.6822   -2.2612    0.0000 C   0  0
    4.3204   -4.3246    0.0000 C   0  0
    7.0743    0.7790    0.0000 C   0  0
    6.3458    1.1959    0.0000 C   0  0
    0.7117    1.8401    0.0000 C   0  0
   -0.6822   -3.0824    0.0000 C   0  0
    2.1169    0.2405    0.0000 H   0  0
    3.6364    0.2124    0.0000 H   0  0
    0.7379   -3.9074    0.0000 H   0  0
    3.5706   -3.9740    0.0000 H   0  0
    1.4184    1.4186    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22 23  1  0
 23 35  1  0
 24  6  2  0
 25 11  2  0
 26 22  2  0
 27 23  2  0
 28  3  1  0
 12 29  1  6
 30  8  1  0
 31 14  2  0
 32 15  2  0
 16 33  1  1
 19 34  1  6
 35 41  1  0
 36 22  1  0
 37 29  1  0
 29 38  1  6
 39 28  1  0
 40 34  1  0
 41 43  1  0
 42 30  1  0
 43 40  1  0
 44 45  2  0
 45 32  1  0
 46 37  1  0
 47 42  1  0
 14  3  1  0
  4  7  1  0
 33 47  1  0
 44 31  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 29 52  1  1
M  END

><pIC50 value against TTDS00095>
7.52287874528034

><pIC50 value against TTDR01167>
7.52287874528034

$$$$

          11280715092D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    7.6875    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792    0.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8375    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000   -0.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1250   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -1.5542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1250   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1125    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9 14  2  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12  8  2  0     0  0
 13 11  2  0     0  0
 14 12  1  0     0  0
 15  7  1  0     0  0
 13  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.59859945921846

><pIC50 value against TTDR01167>
6.59859945921846

$$$$

  CDK    9/16/09,9:55

 21 23  0  0  0  0  0  0  0  0999 V2000
   14.4696   -8.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2528   -9.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9435  -10.1014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5873   -9.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2945   -8.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5324  -10.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8202   -9.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5259  -10.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1015   -9.2232    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2363   -8.9255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4080  -10.3548    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2981   -9.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3881  -10.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1909  -10.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6015  -10.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0524   -9.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5248  -11.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1158  -12.4452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6654  -13.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4166  -12.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3310  -11.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0 
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  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 12  2  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3  4  1  0  0  0  0 
  7  9  1  0  0  0  0 
  4  5  2  0  0  0  0 
  7 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 17  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.58502665202918

><pIC50 value against TTDR01167>
6.79588001734407

$$$$

          11280715372D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
   -0.9125   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -1.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7250   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9958   -0.4167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7250   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9583   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7625   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.6125    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 16  1  0     0  0
  5 12  1  0     0  0
  6  1  2  0     0  0
  7  5  1  0     0  0
  8  4  2  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11  9  1  0     0  0
 12 10  2  0     0  0
 13  4  1  0     0  0
 14 13  1  0     0  0
 15  3  1  0     0  0
 16 20  1  0     0  0
 17  3  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20 22  1  0     0  0
 21 15  1  0     0  0
 22 21  1  0     0  0
 11  5  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.35359627377693

><pIC50 value against TTDR01167>
6.35359627377693

$$$$

  CDK    9/16/09,9:19

 36 37  0  0  0  0  0  0  0  0999 V2000
    7.9586    1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2450   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5314    1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2492    2.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732    1.4453    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2452   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5308   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5310   -2.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2456   -2.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8162   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018   -1.4453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8160   -0.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -1.0333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -1.0296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503   -0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367    1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545    2.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785    1.4415    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363   -2.2737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509   -2.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -1.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -0.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0 
  3  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 10 13  1  0  0  0  0 
 20 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 22 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  6  7  1  0  0  0  0 
 29 30  2  0  0  0  0 
 13 15  2  0  0  0  0 
 30 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 29 32  1  0  0  0  0 
 14 16  1  0  0  0  0 
 32 33  1  0  0  0  0 
  1  8  1  0  0  0  0 
 32 34  2  0  0  0  0 
 16 17  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.39794000867204

><pIC50 value against TTDR01167>
8.39794000867204

$$$$

          11280715092D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    6.7167    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -1.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0042   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125    0.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7250   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3000   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  6  2  0     0  0
  9  1  1  0     0  0
 10 14  1  0     0  0
 11 13  2  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14 12  2  0     0  0
 15  9  1  0     0  0
 16  3  1  0     0  0
 17  3  1  0     0  0
 11  2  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.76955107862173

><pIC50 value against TTDR01167>
5.76955107862173

$$$$

          11280715462D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    2.0042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5750    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0042   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750    1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -2.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1500   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6 11  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 15  2  0     0  0
 12 14  1  0     0  0
  4 13  1  6     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16  8  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 22  2  0     0  0
  6 12  2  0     0  0
 23 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.07572071393812

><pIC50 value against TTDR01167>
7.07572071393812

$$$$

          11280715302D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -4.8458   -1.3167    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.6583   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7208   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0250   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4458   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    1.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9125    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2583   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3750   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0333   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0917   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.8542   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4875   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    0.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6625   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4583   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9167   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0708   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.2917   -1.2542    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  2  0     0  0
  5  3  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 11  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11 17  2  0     0  0
 12  1  1  0     0  0
 13 25  1  0     0  0
 14 24  1  0     0  0
 15  3  1  0     0  0
 16  2  1  0     0  0
 17 23  1  0     0  0
 18 22  2  0     0  0
 19  4  1  0     0  0
 20  5  1  0     0  0
 21 10  1  0     0  0
 22 14  1  0     0  0
 23 14  2  0     0  0
 24 13  1  0     0  0
 25 12  1  0     0  0
 26 16  2  0     0  0
 27 28  1  0     0  0
 28 15  2  0     0  0
 29 26  1  0     0  0
  4  5  1  0     0  0
 20 27  2  0     0  0
 19 29  2  0     0  0
 18 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.18045606445813

><pIC50 value against TTDR01167>
7.18045606445813

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
   -0.6083   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -0.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6750   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -0.1125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0333   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -0.5292    0.0000 S   0  0  0  0  0  0           0  0  0
    0.1042   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7500   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4625   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7500   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4625   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 12  1  0     0  0
  9  1  1  0     0  0
 10 16  1  0     0  0
 11  6  1  0     0  0
 12 11  1  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15  9  1  0     0  0
 16 17  1  0     0  0
 17 15  1  0     0  0
 18 14  1  0     0  0
 19 13  2  0     0  0
 20 18  2  0     0  0
 19 20  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.60205999132796

><pIC50 value against TTDR01167>
5.60205999132796

$$$$

  CDK    9/16/09,9:55

 22 23  0  0  0  0  0  0  0  0999 V2000
   14.8833    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6666    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3566    2.2521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9998    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7072    3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9469    2.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2357    2.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9406    1.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5177    3.1295    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6512    3.4268    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8238    1.9991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7097    2.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7095    1.5334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4243    2.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4238    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4236    0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7062   -0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7056   -0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4205   -1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1375   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1346   -0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948    1.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
  2  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 13 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 13 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.05060999335509

><pIC50 value against TTDR01167>
6.63827216398241

$$$$

          11280715292D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -4.9125   -2.5875    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1208   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1833   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3083   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4958   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5583   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250    1.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.3250   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3875   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7667   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708   -0.5375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8458   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.8292    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7208   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9250   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.6542    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 13  1  0     0  0
  9  2  1  0     0  0
 10  6  2  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13 18  2  0     0  0
 14 15  1  0     0  0
 15 11  2  0     0  0
 16 26  1  0     0  0
 17 25  1  0     0  0
 18 22  1  0     0  0
 19 21  2  0     0  0
 20 12  1  0     0  0
 21 17  1  0     0  0
 22 17  2  0     0  0
 23 14  1  0     0  0
 24  4  1  0     0  0
 25 16  1  0     0  0
 26 24  1  0     0  0
 27 23  1  0     0  0
  4  2  1  0     0  0
  9 14  2  0     0  0
 19 13  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.85387196432176

><pIC50 value against TTDR01167>
7.85387196432176

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    7.3792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3875   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9500   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -5.4417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.9500   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.1875    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  8  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 20  1  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 26  2  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15  7  2  0     0  0
 16  5  1  0     0  0
 17 18  1  0     0  0
 18 11  1  0     0  0
 19  7  1  0     0  0
 20 21  1  0     0  0
 21 24  1  0     0  0
 22 15  1  0     0  0
 23 13  1  0     0  0
 24 14  2  0     0  0
 25 16  1  0     0  0
 26 17  1  0     0  0
 27 29  2  0     0  0
 28 17  2  0     0  0
 29 28  1  0     0  0
 23 21  2  0     0  0
 22 16  2  0     0  0
 12 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.11350927482752

><pIC50 value against TTDR01167>
5.11350927482752

$$$$

  SciTegic04151115542D

 26 27  0  0  0  0            999 V2000
    5.8319   -0.5916    0.0000 C   0  0
    5.8307   -1.4190    0.0000 C   0  0
    6.5456   -1.8319    0.0000 C   0  0
    7.2620   -1.4185    0.0000 C   0  0
    6.5438   -0.1789    0.0000 C   0  0
    6.5413    0.6461    0.0000 O   0  0
    5.8256    1.0565    0.0000 C   0  0
    5.8231    1.8815    0.0000 C   0  0
    6.5364    2.2961    0.0000 C   0  0
    7.2521    1.8858    0.0000 C   0  0
    7.9653    2.3004    0.0000 C   0  0
    8.6810    1.8900    0.0000 O   0  0
    8.6835    1.0650    0.0000 C   0  0
    7.9702    0.6504    0.0000 C   0  0
    7.9727   -0.1746    0.0000 N   0  0
    7.2545    1.0608    0.0000 O   0  0
    7.2595   -0.5892    0.0000 C   0  0
    9.3992    0.6547    0.0000 C   0  0
   10.1124    1.0693    0.0000 C   0  0
   10.8281    0.6589    0.0000 C   0  0
   11.5413    1.0736    0.0000 C   0  0
   12.2570    0.6632    0.0000 C   0  0
   12.9703    1.0778    0.0000 C   0  0
   13.6860    0.6675    0.0000 N   0  0
   12.9678    1.9028    0.0000 O   0  0
   14.3992    1.0821    0.0000 O   0  0
  2  3  1  0
 12 13  1  0
  5  6  1  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  6  7  1  0
 14 16  2  0
  3  4  2  0
 15 17  1  0
  7  8  1  0
 13 18  1  0
  4 17  1  0
 18 19  1  0
  8  9  1  0
 19 20  1  0
 20 21  1  0
  9 10  1  0
 21 22  1  0
 17  5  2  0
 22 23  1  0
 10 11  1  0
 23 24  1  0
  5  1  1  0
 23 25  2  0
 11 12  1  0
 24 26  1  0
M  END

><pIC50 value against TTDS00095>
6.02273378757271

><pIC50 value against TTDR01167>
7.80687540164554

$$$$

  SciTegic10121214052D

 50 52  0  0  1  0            999 V2000
    0.1119    0.3687    0.0000 C   0  0
    0.1160   -0.4641    0.0000 N   0  0
    1.5414    0.3936    0.0000 N   0  0
    5.8340   -0.3895    0.0000 N   0  3
    0.8370   -1.6947    0.0000 C   0  0
    0.8204    0.7914    0.0000 C   0  0  1  0  0  0
    2.9750   -0.4268    0.0000 N   0  0
    2.2541    0.8162    0.0000 C   0  0
    1.5455   -1.2845    0.0000 N   0  0
    2.9750   -1.2472    0.0000 C   0  0
    0.1160   -1.2845    0.0000 C   0  0  1  0  0  0
    2.9708    0.4060    0.0000 C   0  0  2  0  0  0
    5.1088    0.8411    0.0000 C   0  0
    5.8340    0.4309    0.0000 C   0  0
    4.4045    0.4185    0.0000 C   0  0
    3.6835    0.8287    0.0000 C   0  0
    2.2541   -1.6450    0.0000 C   0  0  2  0  0  0
    5.1255   -0.7997    0.0000 O   0  5
   -0.6091    0.7789    0.0000 O   0  0
    6.5549   -0.7873    0.0000 O   0  0
    0.8370   -2.5275    0.0000 O   0  0
    2.2375    1.6366    0.0000 O   0  0
    3.6835   -1.6698    0.0000 O   0  0
    4.4045   -0.4019    0.0000 O   0  0
    0.8080    1.6242    0.0000 C   0  0  2  0  0  0
    5.8091   -3.7457    0.0000 O   0  0
   -0.6049   -0.0539    0.0000 C   0  0
    5.8174   -2.9253    0.0000 C   0  0
    5.0882    1.6615    0.0000 C   0  0
    6.5383    0.8659    0.0000 C   0  0
   -0.6049   -1.6947    0.0000 C   0  0
    2.2375   -2.4778    0.0000 C   0  0
    6.5383   -2.5151    0.0000 C   0  0
    5.1006   -2.5151    0.0000 C   0  0
    0.0870    2.0220    0.0000 C   0  0
    1.5082    2.0344    0.0000 C   0  0
    2.9502   -2.8880    0.0000 C   0  0
   -1.3134   -0.4641    0.0000 C   0  0
    4.3879   -2.9004    0.0000 C   0  0
    3.6711   -2.4902    0.0000 C   0  0
    5.7967    2.0841    0.0000 C   0  0
    6.5301    1.6863    0.0000 C   0  0
    7.2469   -2.9377    0.0000 C   0  0
   -1.3134   -1.2845    0.0000 C   0  0
    0.0788    2.8424    0.0000 C   0  0
    0.1302    1.2433    0.0000 H   0  0
    0.1160   -2.1095    0.0000 H   0  0
    3.0189    1.2296    0.0000 H   0  0
    2.7874   -2.2745    0.0000 H   0  0
    0.7974    2.4491    0.0000 H   0  0
  2  1  1  0
  3  6  1  0
  4 14  1  0
  5 11  1  0
  6  1  1  0
  7 12  1  0
  8  3  1  0
  9  5  1  0
 10  7  1  0
 11  2  1  0
 12  8  1  0
 13 15  1  0
 14 13  2  0
 15 16  1  0
 12 16  1  6
 17  9  1  0
 18  4  1  0
 19  1  2  0
 20  4  2  0
 21  5  2  0
 22  8  2  0
 23 10  2  0
 24 15  2  0
  6 25  1  6
 26 28  2  0
 27  2  1  0
 28 34  1  0
 29 13  1  0
 30 14  1  0
 11 31  1  1
 17 32  1  6
 33 28  1  0
 34 39  1  0
 35 25  1  0
 25 36  1  6
 37 32  1  0
 38 27  1  0
 39 40  1  0
 40 37  1  0
 41 29  2  0
 42 41  1  0
 43 33  1  0
 44 38  1  0
 45 35  1  0
 44 31  1  0
 10 17  1  0
 30 42  2  0
  6 46  1  1
 11 47  1  6
 12 48  1  1
 17 49  1  1
 25 50  1  1
M  CHG  2   4   1  18  -1
M  END

><pIC50 value against TTDS00095>
7.04095860767891

><pIC50 value against TTDR01167>
7.04095860767891

$$$$

  SciTegic04151115542D

 33 35  0  0  0  0            999 V2000
    7.7694  -12.0625    0.0000 C   0  0
    7.7682  -12.8898    0.0000 C   0  0
    8.4831  -13.3027    0.0000 C   0  0
    9.1995  -12.8894    0.0000 C   0  0
    9.1966  -12.0588    0.0000 C   0  0
    8.4813  -11.6497    0.0000 C   0  0
    7.0548  -11.6501    0.0000 O   0  0
    7.0546  -10.8251    0.0000 C   0  0
    9.9096  -11.6436    0.0000 C   0  0
   10.6256  -12.0534    0.0000 C   0  0
   10.6287  -12.8784    0.0000 C   0  0
   11.3447  -13.2882    0.0000 O   0  0
    8.4829  -14.1277    0.0000 C   0  0
    9.1972  -14.5404    0.0000 O   0  0
    9.1970  -15.3654    0.0000 C   0  0
    8.4820  -15.7734    0.0000 C   0  0
    8.4815  -16.5976    0.0000 C   0  0
    9.1964  -17.0111    0.0000 C   0  0
    9.9133  -16.5943    0.0000 C   0  0
    9.9104  -15.7715    0.0000 C   0  0
   10.6228  -15.3555    0.0000 N   0  0
   10.6188  -14.5305    0.0000 C   0  0
   11.3313  -14.1146    0.0000 C   0  0  2  0  0  0
    9.9024  -14.1215    0.0000 O   0  0
   12.0434  -14.5311    0.0000 C   0  0
   12.7602  -14.1227    0.0000 C   0  0
   13.4723  -14.5393    0.0000 C   0  0
   14.1891  -14.1309    0.0000 C   0  0
   14.9012  -14.5474    0.0000 C   0  0
   15.6181  -14.1390    0.0000 C   0  0
   16.3302  -14.5555    0.0000 N   0  0
   15.6228  -13.3140    0.0000 O   0  0
   17.0470  -14.1471    0.0000 O   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  5  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 23 22  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 23 25  1  1
 23 12  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
  3 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  2  0
  3  4  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00095>
7.14146280243036

><pIC50 value against TTDR01167>
8.46470587995723

$$$$

  CDK    9/16/09,10:4

 34 36  0  0  0  0  0  0  0  0999 V2000
   -0.8204  -15.9686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100  -15.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074  -15.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161  -14.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135  -16.7837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189  -15.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363  -15.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478  -15.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653  -15.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1767  -15.5202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942  -15.9275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009  -16.3398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3057  -15.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887  -16.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016  -15.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216  -14.6759    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746  -15.7781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789  -15.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122  -14.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012  -15.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322  -14.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561  -14.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2501  -15.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8141  -15.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9916  -15.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980  -17.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920  -18.0263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154  -16.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034  -18.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207  -18.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316  -18.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261  -19.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036  -19.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955  -19.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0  0  0  0 
 17 15  2  0  0  0  0 
  8  9  1  0  0  0  0 
  3  5  1  6  0  0  0 
 18 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  3  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 18 20  1  0  0  0  0 
 11 13  2  0  0  0  0 
  5 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 14  2  0  0  0  0 
 26 28  2  0  0  0  0 
  2  4  2  0  0  0  0 
 27 29  1  0  0  0  0 
  1 15  1  0  0  0  0 
 29 30  2  0  0  0  0 
 15 16  1  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 16 19  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.63827216398241

><pIC50 value against TTDR01167>
6.2518119729938

$$$$

  SciTegic02021212262D

 26 27  0  0  0  0            999 V2000
    3.6283    1.4687    0.0000 C   0  0
    2.9138    1.0562    0.0000 C   0  0
    2.1993    1.4687    0.0000 C   0  0
    3.6283    2.2937    0.0000 O   0  0
    4.3428    1.0562    0.0000 N   0  0
    4.9261    1.6396    0.0000 O   0  0
   -1.2136    0.6437    0.0000 C   0  0
   -0.7287    1.3112    0.0000 N   0  0
    0.0559    1.0562    0.0000 C   0  0
    0.0559    0.2312    0.0000 C   0  0
   -0.7287   -0.0237    0.0000 N   0  0
    0.7704    1.4687    0.0000 C   0  0
    1.4849    1.0562    0.0000 C   0  0
    1.4849    0.2312    0.0000 C   0  0
    0.7704   -0.1813    0.0000 C   0  0
   -2.0386    0.6437    0.0000 C   0  0
   -2.4511    1.3582    0.0000 C   0  0
   -3.2761    1.3582    0.0000 C   0  0
   -3.6886    2.0727    0.0000 C   0  0
   -4.5136    2.0727    0.0000 C   0  0
   -4.9261    2.7872    0.0000 C   0  0
   -0.9836   -0.8083    0.0000 C   0  0
   -1.7906   -0.9798    0.0000 C   0  0
   -2.0041   -1.7767    0.0000 N   0  0
   -2.8010   -1.9903    0.0000 C   0  0
   -3.0145   -2.7872    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 12  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  7 16  1  0
 22 23  1  0
 25 26  1  0
 24 25  1  0
 23 24  1  0
 11 22  1  0
  3 13  1  0
M  END

><pIC50 value against TTDS00095>
7.95860731484177

><pIC50 value against TTDR01167>
6.54975089168064

$$$$

  CDK    9/16/09,10:4

 38 40  0  0  0  0  0  0  0  0999 V2000
   13.3835  -10.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1010  -11.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1070  -12.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8124  -10.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5299  -11.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2414  -10.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9588  -11.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6703  -10.7856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3877  -11.1929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0944  -11.6051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7992  -10.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9822  -11.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3955  -12.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6781  -12.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4015  -13.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1190  -13.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1249  -14.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4147  -14.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4204  -15.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1384  -16.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8522  -15.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8429  -14.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2908   -9.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826   -9.8267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0748  -10.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6318  -11.1532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2501  -10.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8531   -9.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0289   -9.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6025  -10.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0059  -11.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8287  -11.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7776  -10.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3774   -9.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5525   -9.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -9.0285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3274   -9.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5771   -8.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2  3  1  6  0  0  0 
 20 21  1  0  0  0  0 
  9 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  1 23  2  0  0  0  0 
  5  6  1  0  0  0  0 
  9 12  2  0  0  0  0 
  1  2  1  0  0  0  0 
  3 13  1  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 
 26  1  1  0  0  0  0 
  6  7  1  0  0  0  0 
 25 27  1  0  0  0  0 
 13 14  2  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 15  1  0  0  0  0 
 29 30  2  0  0  0  0 
  7  8  1  0  0  0  0 
 30 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
 30 33  1  0  0  0  0 
 16 17  1  0  0  0  0 
 33 34  1  0  0  0  0 
  8  9  1  0  0  0  0 
 34 35  1  0  0  0  0 
 17 18  2  0  0  0  0 
 35 36  1  0  0  0  0 
  4  5  1  0  0  0  0 
 36 37  1  0  0  0  0 
 18 19  1  0  0  0  0 
 36 38  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.4089353929735

><pIC50 value against TTDR01167>
6.05060999335509

$$$$

          11280715302D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    1.6417   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6792   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3667   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1125   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9 11  1  0     0  0
 10 17  1  0     0  0
 11 10  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
 10 16  2  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.17392519729917

><pIC50 value against TTDR01167>
6.17392519729917

$$$$

  CDK    9/16/09,9:55

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.0596    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    2.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    1.5978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    2.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958    1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071    2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0022    0.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4250    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915    2.7723    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1189    1.3447    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    1.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336    0.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187    2.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192    0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195   -0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369   -0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -2.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   -1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0 
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
  2  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 13 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.33068311943389

><pIC50 value against TTDR01167>
6.43179827593301

$$$$

          11280715302D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -3.1708   -4.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6958   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9625   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9583   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0542    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875   -0.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3417    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292    0.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9458   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6833   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6750   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1375   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3958   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3958   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  7  2  0     0  0
  5  6  1  0     0  0
  6  8  2  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 15  1  0     0  0
 12 13  1  0     0  0
 13 22  1  0     0  0
 14 16  1  0     0  0
 15 17  2  0     0  0
 16 12  2  0     0  0
 17 12  1  0     0  0
 18 10  1  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21  7  1  0     0  0
 22 23  1  0     0  0
 23 19  1  0     0  0
 24 25  1  0     0  0
 25 21  2  0     0  0
  3  4  1  0     0  0
 20 24  2  0     0  0
 11 14  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.58169870868026

><pIC50 value against TTDR01167>
6.58169870868026

$$$$

          11280715302D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    8.2667    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6292    1.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7292   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9875    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10 11  1  0     0  0
 11 13  1  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14  7  1  0     0  0
 15 18  1  0     0  0
 16  2  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 19 15  2  0     0  0
 20 15  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
 12 11  2  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.27572413039921

><pIC50 value against TTDR01167>
6.27572413039921

$$$$

  CDK    6/4/10,11:42

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.1100  -10.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6808   -8.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181   -9.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307   -9.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5752  -10.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7213   -9.2309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5090   -9.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703   -8.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656   -8.0268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4420   -7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793   -9.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0921   -7.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9205   -6.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3159   -7.9255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6185   -7.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -6.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896   -7.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6182   -7.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9475   -7.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094   -7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3077   -6.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289   -6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5271   -6.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3482   -6.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7755   -6.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7459   -5.4141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5707   -5.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8113  -10.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974   -9.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477  -10.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3671   -9.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0001   -8.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6128   -6.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020  -10.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4146  -11.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1354  -12.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435  -11.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5642  -12.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9723  -10.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2724  -11.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9932  -12.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7013  -11.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6886  -10.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 23  1  0  0  0  0 
  3  4  1  0  0  0  0 
 23 24  1  0  0  0  0 
  4 28  1  0  0  0  0 
 24 25  2  0  0  0  0 
 28  5  1  0  0  0  0 
 24 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5 39  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 29  1  0  0  0  0 
  8  9  1  0  0  0  0 
 28 30  2  0  0  0  0 
 29  1  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 15  1  0  0  0  0 
 14  2  1  0  0  0  0 
  5 31  1  1  0  0  0 
  7 11  2  0  0  0  0 
  3 32  1  6  0  0  0 
 15 33  1  1  0  0  0 
  1 34  1  0  0  0  0 
  8 12  1  1  0  0  0 
 34 35  1  0  0  0  0 
 10 13  2  0  0  0  0 
 35 36  1  0  0  0  0 
 14 15  1  0  0  0  0 
 36 37  1  0  0  0  0 
 15 16  1  0  0  0  0 
 37 38  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 38 40  1  0  0  0  0 
 18 14  1  0  0  0  0 
 40 41  1  0  0  0  0 
  2 19  2  0  0  0  0 
 41 42  1  0  0  0  0 
 12 20  1  0  0  0  0 
 42 43  1  0  0  0  0 
 39 43  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.88605664769316

><pIC50 value against TTDR01167>
6.61978875828839

$$$$

  SciTegic01091215432D

 27 28  0  0  0  0            999 V2000
    3.5627    1.4416    0.0000 C   0  0
    2.8483    1.0291    0.0000 C   0  0
    2.1338    1.4416    0.0000 C   0  0
    3.5627    2.2666    0.0000 O   0  0
    4.2772    1.0291    0.0000 N   0  0
    4.9917    1.4416    0.0000 O   0  0
   -1.2792    0.6166    0.0000 C   0  0
   -0.7942    1.2840    0.0000 N   0  0
   -0.0096    1.0291    0.0000 C   0  0
   -0.0096    0.2041    0.0000 C   0  0
   -0.7942   -0.0508    0.0000 N   0  0
    0.7048    1.4416    0.0000 C   0  0
    1.4193    1.0291    0.0000 C   0  0
    1.4193    0.2041    0.0000 C   0  0
    0.7048   -0.2084    0.0000 C   0  0
   -1.0492   -0.8355    0.0000 C   0  0
   -1.8562   -1.0070    0.0000 C   0  0
   -2.1111   -1.7916    0.0000 N   0  0
   -2.9181   -1.9631    0.0000 C   0  0
   -3.1316   -2.7600    0.0000 C   0  0
   -3.5014   -1.3798    0.0000 C   0  0
   -2.1042    0.6166    0.0000 C   0  0
   -2.5167    1.3311    0.0000 C   0  0
   -3.3417    1.3311    0.0000 C   0  0
   -3.7542    2.0455    0.0000 C   0  0
   -4.5792    2.0455    0.0000 C   0  0
   -4.9917    2.7600    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 12  2  0
 16 17  1  0
 19 20  1  0
 19 21  1  0
 18 19  1  0
 17 18  1  0
 11 16  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 22  1  0
  3 13  1  0
M  END

><pIC50 value against TTDS00095>
7.69897000433602

><pIC50 value against TTDR01167>
6.45842075605342

$$$$

  SciTegic01161211233D

 13 14  0  0  0  0            999 V2000
   -4.5140   -5.5584    0.0000 O   0  0
   -3.6890   -5.5548    0.0000 C   0  0
   -3.2754   -6.2689    0.0000 C   0  0
   -2.4511   -6.2657    0.0000 C   0  0
   -2.0408   -5.5488    0.0000 C   0  0
   -2.4608   -4.8338    0.0000 C   0  0
   -3.2838   -4.8405    0.0000 C   0  0
   -1.2205   -5.5445    0.0000 C   0  0
   -0.7318   -6.2092    0.0000 C   0  0
    0.0515   -5.9499    0.0000 C   0  0
    0.0468   -5.1247    0.0000 S   0  0
   -0.7394   -4.8743    0.0000 S   0  0
    0.7217   -6.4310    0.0000 S   0  0
  6  7  2  0
  7  2  1  0
  8  9  2  0
  3  4  1  0
  4  5  2  0
  2  3  2  0
  5  6  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  5  8  1  0
  1  2  1  0
 10 13  2  0
M  END

><pIC50 value against TTDS00095>
6.34678748622466

><pIC50 value against TTDR01167>
6.34678748622466

$$$$

          11290712382D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    5.5713   -2.9183    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9836   -3.3326    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2697   -2.9192    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7022   -2.9201    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9836   -4.1618    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4207   -3.3326    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1393   -2.9201    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8579   -3.3326    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1393   -2.0912    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4207   -4.1618    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1393   -4.5784    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5765   -4.5784    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2909   -4.1618    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0094   -4.5784    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7280   -4.1618    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0094   -5.4074    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4466   -4.5784    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8599   -4.1576    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2839   -3.3312    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9969   -2.9176    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9953   -2.0919    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5648   -2.0974    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2756   -1.6837    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2718   -0.8633    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5580   -0.4552    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8464   -0.8740    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8537   -1.6931    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1844   -2.1009    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5155   -3.2560    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0358   -2.6423    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3764   -1.9319    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0327   -1.2217    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8538   -1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2643   -1.9360    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8527   -2.6432    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 12 13  1  0     0  0
  2  3  1  0     0  0
  1 19  2  0     0  0
 13 14  1  0     0  0
 19 20  1  0     0  0
  7  8  1  0     0  0
 20 21  2  0     0  0
 21 23  1  0     0  0
 22  1  1  0     0  0
 14 15  1  0     0  0
  2  5  2  0     0  0
 22 23  1  0     0  0
 14 16  2  0     0  0
 23 24  2  0     0  0
  7  9  2  0     0  0
 24 25  1  0     0  0
 15 17  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 22  2  0     0  0
  3 28  2  0     0  0
  8  1  1  0     0  0
 28 31  1  0     0  0
 30 29  1  0     0  0
 29  3  1  0     0  0
  6 10  1  6     0  0
  4  6  1  0     0  0
 30 31  2  0     0  0
 10 11  1  0     0  0
 31 32  1  0     0  0
 11 18  1  0     0  0
 32 33  2  0     0  0
  2  4  1  0     0  0
 33 34  1  0     0  0
 18 12  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.31875876262441

><pIC50 value against TTDR01167>
6.97061622231479

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    3.9500   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7708    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1958   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625    0.5083    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9083   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6125   -2.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5167   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6083   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -1.5500    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 18  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12 13  1  0     0  0
 13 10  2  0     0  0
 14  9  1  0     0  0
 15 12  1  0     0  0
 16  3  1  0     0  0
 17  2  2  0     0  0
 18 22  1  0     0  0
 19  6  2  0     0  0
 20 15  1  0     0  0
 21 16  1  0     0  0
 22 24  1  0     0  0
 23 21  1  0     0  0
 24 23  1  0     0  0
 25 17  1  0     0  0
 26 25  2  0     0  0
 19 26  1  0     0  0
 12 14  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.30102999566398

><pIC50 value against TTDR01167>
5.30102999566398

$$$$

  CDK    9/16/09,9:55

 24 26  0  0  0  0  0  0  0  0999 V2000
   14.0196    3.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8029    2.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4929    1.9686    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1360    2.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8434    3.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0833    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3721    2.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0770    1.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6542    2.8458    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7876    3.1432    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    1.7156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8458    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9363    1.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7381    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1482    1.7949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5998    2.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0734    0.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5883   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7679   -0.2496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3566    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5496    0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4631   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2167   -0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  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 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 18 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
  7 11  1  0  0  0  0 
  1  2  2  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 
 24 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.22914798835786

><pIC50 value against TTDR01167>
6.14874165128093

$$$$

          11280715372D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
   -0.3583   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4000   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9208    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 16  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 13  2  0     0  0
  9  7  1  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  9  2  0     0  0
 13 10  1  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
 18 21  1  0     0  0
 19 15  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
  8 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.5543957967264

><pIC50 value against TTDR01167>
6.5543957967264

$$$$

  SciTegic06141115222D

 19 19  0  0  0  0            999 V2000
    2.2708   -6.7277    0.0000 C   0  0
    2.2714   -5.9001    0.0000 C   0  0
    2.9887   -5.4817    0.0000 C   0  0
    2.9830   -4.6522    0.0000 C   0  0
    3.7003   -4.2340    0.0000 C   0  0
    3.6986   -3.4023    0.0000 C   0  0
    1.5535   -7.1461    0.0000 O   0  0
    2.9938   -7.1388    0.0000 N   0  0
    4.4158   -2.9840    0.0000 S   0  3
    5.1349   -3.3973    0.0000 C   0  0
    5.1407   -4.2268    0.0000 C   0  0
    5.8573   -4.6363    0.0000 C   0  0
    6.5746   -4.2179    0.0000 C   0  0
    6.5752   -3.3901    0.0000 C   0  0
    5.8522   -2.9791    0.0000 C   0  0
    2.9960   -7.9709    0.0000 O   0  0
    4.4133   -2.1582    0.0000 O   0  5
    7.2945   -4.6318    0.0000 O   0  0
    8.0129   -4.2153    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  7  2  0
  1  8  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
  9 10  1  0
  6  9  1  0
  8 16  1  0
  1  2  1  0
  9 17  1  0
 13 18  1  0
  2  3  2  0
 18 19  1  0
M  CHG  2   9   1  17  -1
M  END

><pIC50 value against TTDS00095>
5.26760624017703

><pIC50 value against TTDR01167>
5.26760624017703

$$$$

  SciTegic06141115222D

 18 18  0  0  0  0            999 V2000
    2.2703   -6.7290    0.0000 C   0  0
    2.2708   -5.9010    0.0000 C   0  0
    2.9883   -5.4826    0.0000 C   0  0
    2.9826   -4.6529    0.0000 C   0  0
    3.7001   -4.2343    0.0000 C   0  0
    3.6983   -3.4024    0.0000 C   0  0
    1.5528   -7.1475    0.0000 O   0  0
    2.9936   -7.1403    0.0000 N   0  0
    4.4158   -2.9839    0.0000 S   0  3
    5.1351   -3.3974    0.0000 C   0  0
    5.1409   -4.2271    0.0000 C   0  0
    5.8579   -4.6367    0.0000 C   0  0
    6.5754   -4.2183    0.0000 C   0  0
    6.5760   -3.3901    0.0000 C   0  0
    5.8527   -2.9789    0.0000 C   0  0
    2.9958   -7.9727    0.0000 O   0  0
    7.2916   -4.6298    0.0000 Cl  0  0
    4.4133   -2.1579    0.0000 O   0  5
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  2  0
  1  8  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
  9 10  1  0
  6  9  1  0
  8 16  1  0
  1  2  1  0
 13 17  1  0
  2  3  1  0
  9 18  1  0
M  CHG  2   9   1  18  -1
M  END

><pIC50 value against TTDS00095>
5.88605664769316

><pIC50 value against TTDR01167>
5.88605664769316

$$$$

          11280715302D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    1.0125   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -6.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7250   -4.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2917   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -5.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1333   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500   -3.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.4167   -4.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2875   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9  3  1  0     0  0
 10 12  2  0     0  0
 11  7  2  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15 17  1  0     0  0
 16  6  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 10 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.43297363384094

><pIC50 value against TTDR01167>
6.43297363384094

$$$$

          11280715092D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    2.8292   -0.5500    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5417   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1542    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4000    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1125   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2500    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417    1.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2542   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9625    0.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6875    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6750    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1125   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -1.7750    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  1  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 10  1  0     0  0
  9 14  1  0     0  0
 10  9  2  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14 18  2  0     0  0
 15 12  1  0     0  0
 16 12  2  0     0  0
 17 15  2  0     0  0
 18 16  1  0     0  0
 19 13  1  0     0  0
 20 10  1  0     0  0
 21  5  2  0     0  0
 22  5  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
 25 24  2  0     0  0
 14 17  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.76447155309245

><pIC50 value against TTDR01167>
6.76447155309245

$$$$

  CDK    9/16/09,9:57

 22 23  0  0  0  0  0  0  0  0999 V2000
    9.8060  -12.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5728  -12.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2731  -13.4537    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9391  -12.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6504  -12.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6481  -13.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6482  -14.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3621  -12.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0723  -12.5101    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7783  -13.6424    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9451  -12.2192    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8536  -13.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1428  -12.9710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8473  -14.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255  -13.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147  -12.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212  -12.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159  -11.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932  -12.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970  -12.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022  -13.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9971  -14.1909    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  8 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2 12  1  0  0  0  0 
  4  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
  6  7  2  0  0  0  0 
 13 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
  3  4  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 
  4  5  2  0  0  0  0 
 19 20  1  0  0  0  0 
  8 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.25963731050576

><pIC50 value against TTDR01167>
6.72124639904717

$$$$

  SciTegic01091215432D

 26 27  0  0  0  0            999 V2000
    3.3565    1.6883    0.0000 C   0  0
    2.6420    1.2758    0.0000 C   0  0
    1.9275    1.6883    0.0000 C   0  0
    3.3565    2.5133    0.0000 O   0  0
    4.0710    1.2758    0.0000 N   0  0
   -1.4854    0.8633    0.0000 C   0  0
   -1.0005    1.5308    0.0000 N   0  0
   -0.2159    1.2758    0.0000 C   0  0
   -0.2159    0.4508    0.0000 C   0  0
   -1.0005    0.1959    0.0000 N   0  0
    0.4986    1.6883    0.0000 C   0  0
    1.2131    1.2758    0.0000 C   0  0
    1.2131    0.4508    0.0000 C   0  0
    0.4986    0.0383    0.0000 C   0  0
   -2.3104    0.8633    0.0000 C   0  0
   -2.7229    1.5778    0.0000 C   0  0
   -3.5479    1.5778    0.0000 C   0  0
   -3.9604    2.2923    0.0000 C   0  0
   -4.7854    2.2923    0.0000 C   0  0
   -1.2554   -0.5887    0.0000 C   0  0
   -2.0624   -0.7603    0.0000 C   0  0
   -2.3173   -1.5449    0.0000 N   0  0
   -3.1243   -1.7164    0.0000 C   0  0
   -3.3378   -2.5133    0.0000 C   0  0
   -3.7077   -1.1331    0.0000 C   0  0
    4.7854    1.6883    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 10  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
  8 11  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  6 15  1  0
 20 21  1  0
 23 24  1  0
 23 25  1  0
 22 23  1  0
 21 22  1  0
 10 20  1  0
  3 12  1  0
  5 26  1  0
M  END

><pIC50 value against TTDS00095>
8

><pIC50 value against TTDR01167>
6.64397414280688

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
   11.0293  -16.5509    0.0000 C   0  0  3  0  0  0           0  0  0
   10.2047  -16.5509    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2109  -15.7441    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0065  -15.5553    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0033  -14.7320    0.0000 C   0  0  1  0  0  0           0  0  0
   11.1909  -14.5491    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0012  -13.7503    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1949  -14.7382    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2024  -15.5609    0.0000 C   0  0  1  0  0  0           0  0  0
   10.0155  -15.7374    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6906  -17.1984    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5135  -13.1015    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6478  -14.2144    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6560  -16.0668    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3695  -14.6175    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0796  -14.1942    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8013  -14.5974    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5114  -14.1739    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2331  -14.5772    0.0000 S   0  0  0  0  0  0           0  0  0
   16.9432  -14.1537    0.0000 S   0  0  0  0  0  0           0  0  0
   17.6650  -14.5569    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6718  -15.3841    0.0000 N   0  0  0  0  0  0           0  0  0
   18.3927  -15.7872    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1037  -15.3637    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0893  -14.5329    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3679  -14.1334    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4753  -15.9566    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6391  -13.0650    0.0000 H   0  0  0  0  0  0           0  0  0
   10.6098  -17.2613    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8541  -16.5473    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9889  -14.5500    0.0000 N   0  0  3  0  0  0           0  0  0
   10.2298  -13.7832    0.0000 C   0  0  2  0  0  0           0  0  0
    9.5749  -13.3170    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9293  -13.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1852  -14.5578    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3927  -14.5180    0.0000 O   0  0  0  0  0  0           0  0  0
  7 32  1  0     0  0
 17 18  1  0     0  0
 31  8  1  0     0  0
 18 19  1  0     0  0
  8  9  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10  2  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  2 11  2  0     0  0
 23 24  2  0     0  0
  2  1  1  0     0  0
 24 25  1  0     0  0
  7 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  1  3  1  0     0  0
  9 27  1  1     0  0
  5 13  1  1     0  0
 32 28  1  1     0  0
  3  4  1  0     0  0
  1 29  1  0     0  0
  4 14  2  0     0  0
  1 30  1  0     0  0
 31 32  1  0     0  0
  4  5  1  0     0  0
 13 15  1  0     0  0
  5  6  1  0     0  0
 15 16  1  0     0  0
  6  7  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
 16 17  1  0     0  0
  8 36  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.0268721464003

><pIC50 value against TTDR01167>
6.36653154442041

$$$$

  CDK    9/16/09,9:49

 23 24  0  0  0  0  0  0  0  0999 V2000
    9.7972  -16.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2847  -17.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708  -17.1349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0706  -16.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848  -16.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9741  -16.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5643  -16.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7392  -16.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230  -16.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7420  -17.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657  -17.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384  -15.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1577  -15.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9131  -16.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810  -15.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3365  -15.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0043  -15.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7598  -15.6946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9166  -14.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8475  -16.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3292  -18.1501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6517  -14.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4898  -16.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 11  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  1  2  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 23  1  0  0  0  0 
  6  7  2  0  0  0  0 
 23 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
  7  8  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  8  9  2  0  0  0  0 
 16 17  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
  9 10  1  0  0  0  0 
 17 19  2  0  0  0  0 
  5  1  2  0  0  0  0 
 18 20  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 21  1  0  0  0  0 
 12 22  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.14508697769215

><pIC50 value against TTDR01167>
7.14146280243036

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    3.6711    0.5925    0.0000 C   0  0
    0.1036    0.1326    0.0000 C   0  0
    0.1160   -0.7003    0.0000 N   0  0
    2.9626    0.1823    0.0000 C   0  0  2  0  0  0
    3.6587    1.4129    0.0000 C   0  0
    4.3921    0.1823    0.0000 C   0  0
    1.5331    0.1574    0.0000 N   0  0
    2.9626   -0.6506    0.0000 N   0  0
    2.2416    0.5676    0.0000 C   0  0
    5.1006    0.6049    0.0000 N   0  0
    0.8246   -1.9309    0.0000 C   0  0
    4.3796    1.8355    0.0000 C   0  0
    0.8121    0.5552    0.0000 C   0  0  1  0  0  0
    1.5455   -1.5207    0.0000 N   0  0
    2.9626   -1.4709    0.0000 C   0  0
    5.1006    1.4377    0.0000 C   0  0
    0.1160   -1.5207    0.0000 C   0  0  1  0  0  0
    2.2416   -1.8811    0.0000 C   0  0  2  0  0  0
   -0.6173    0.5428    0.0000 O   0  0
    2.9502    1.8355    0.0000 O   0  0
    2.2292    1.4004    0.0000 O   0  0
    0.8246   -2.7637    0.0000 O   0  0
    3.6711   -1.8936    0.0000 O   0  0
    0.7997    1.3880    0.0000 C   0  0  2  0  0  0
    5.7967   -3.9819    0.0000 O   0  0
   -0.6173   -0.2776    0.0000 C   0  0
    5.8091   -3.1615    0.0000 C   0  0
    5.8215    0.1947    0.0000 C   0  0
    4.3672    2.6559    0.0000 C   0  0
    5.8091    1.8355    0.0000 C   0  0
   -0.6173   -1.9309    0.0000 C   0  0
    2.2292   -2.7140    0.0000 C   0  0
    6.5301   -2.7513    0.0000 C   0  0
    5.1006   -2.7388    0.0000 C   0  0
    0.0788    1.7858    0.0000 C   0  0
    1.5082    1.8106    0.0000 C   0  0
    6.5301    0.6173    0.0000 C   0  0
    2.9502   -3.1242    0.0000 C   0  0
   -1.3134   -0.7003    0.0000 C   0  0
    4.3796   -3.1490    0.0000 C   0  0
    5.0882    3.0785    0.0000 C   0  0
    3.6711   -2.7264    0.0000 C   0  0
    5.7967    2.6559    0.0000 C   0  0
    7.2386   -3.1739    0.0000 C   0  0
   -1.3134   -1.5207    0.0000 C   0  0
    0.0663    2.6186    0.0000 C   0  0
    3.7503    0.0057    0.0000 H   0  0
    1.3182    1.3127    0.0000 H   0  0
   -0.1096   -2.4700    0.0000 H   0  0
    2.8114   -2.5810    0.0000 H   0  0
    0.5884    2.2811    0.0000 H   0  0
  2 13  1  0
  3  2  1  0
  4  1  1  6
  5  1  1  0
  6  1  2  0
  7  9  1  0
  8  4  1  0
  9  4  1  0
 10  6  1  0
 11 14  1  0
 12  5  1  0
 13  7  1  0
 14 18  1  0
 15  8  1  0
 16 10  1  0
 17  3  1  0
 18 15  1  0
 19  2  2  0
 20  5  2  0
 21  9  2  0
 22 11  2  0
 23 15  2  0
 13 24  1  6
 25 27  2  0
 26  3  1  0
 27 34  1  0
 28 10  1  0
 29 12  1  0
 30 16  1  0
 17 31  1  1
 18 32  1  6
 33 27  1  0
 34 40  1  0
 35 24  1  0
 24 36  1  6
 37 28  1  0
 38 32  1  0
 39 26  1  0
 40 42  1  0
 41 29  2  0
 42 38  1  0
 43 30  2  0
 44 33  1  0
 45 39  1  0
 46 35  1  0
 12 16  2  0
 41 43  1  0
 11 17  1  0
 45 31  1  0
  4 47  1  1
 13 48  1  1
 17 49  1  6
 18 50  1  1
 24 51  1  1
M  END

><pIC50 value against TTDS00095>
6.48148606012211

><pIC50 value against TTDR01167>
6.48148606012211

$$$$

  CDK    9/16/09,9:49

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.4031  -23.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197  -23.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337  -23.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339  -22.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196  -22.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259  -23.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398  -22.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647  -22.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767  -23.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619  -23.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384  -23.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707  -22.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966  -22.6317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014  -22.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273  -22.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321  -22.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581  -22.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587  -22.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847  -22.5217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376  -21.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058  -23.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496  -21.4141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024  -23.0812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0 
  1  2  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  6  7  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  5  1  2  0  0  0  0 
 19 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 22  2  0  0  0  0 
 11  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.44369749923271

><pIC50 value against TTDR01167>
7.45469288353418

$$$$

  SciTegic10121214052D

 52 56  0  0  1  0            999 V2000
    1.0234    0.2237    0.0000 N   0  0
    3.8695    0.2569    0.0000 C   0  0
    5.0254   -0.4144    0.0000 N   0  0
    0.3025   -2.6391    0.0000 C   0  0
    2.4485   -1.3671    0.0000 N   0  0
    1.7318    0.6421    0.0000 C   0  0
    1.0234   -2.1667    0.0000 N   0  0
   -0.3978   -1.3962    0.0000 N   0  0
    4.2051   -0.4971    0.0000 C   0  0
   -0.4184    0.2071    0.0000 C   0  0
    2.4485   -2.2289    0.0000 C   0  0
    0.2901    0.6297    0.0000 C   0  0  2  0  0  0
    2.4278    0.2444    0.0000 C   0  0  2  0  0  0
    5.1953    0.3936    0.0000 C   0  0
    4.4910    0.7954    0.0000 C   0  0
    4.8887   -4.7105    0.0000 O   0  0
   -0.3978   -2.2165    0.0000 C   0  0  2  0  0  0
    5.2947   -3.8695    0.0000 C   0  0
   -0.4184   -0.5966    0.0000 C   0  0
    3.1486    0.6587    0.0000 C   0  0
    1.7442   -2.6391    0.0000 C   0  0  2  0  0  0
    5.6965   -4.7105    0.0000 C   0  0
    0.3025   -3.4594    0.0000 O   0  0
   -1.1311    0.6172    0.0000 O   0  0
    1.7152    1.4624    0.0000 O   0  0
    3.1693   -2.6391    0.0000 O   0  0
    5.5805   -1.0316    0.0000 O   0  0
    0.2901    1.4500    0.0000 C   0  0  2  0  0  0
   -1.1144   -0.9819    0.0000 C   0  0
    6.0156   -3.4594    0.0000 C   0  0
    4.5904   -3.4594    0.0000 C   0  0
    5.9161    0.7954    0.0000 C   0  0
    4.4910    1.6282    0.0000 C   0  0
   -1.1144   -2.6349    0.0000 C   0  0
    1.7318   -3.4594    0.0000 C   0  0
   -0.4308    1.8519    0.0000 C   0  0
    0.9943    1.8726    0.0000 C   0  0
    5.5805   -1.8519    0.0000 C   0  0
    3.8695   -3.8695    0.0000 C   0  0
    2.4485   -3.8695    0.0000 C   0  0
   -1.8229   -1.3962    0.0000 C   0  0
    6.7033   -3.8571    0.0000 C   0  0
    3.1693   -3.4594    0.0000 C   0  0
    5.9161    1.6282    0.0000 C   0  0
    5.1953    2.0466    0.0000 C   0  0
   -0.4308    2.6929    0.0000 C   0  0
   -1.8229   -2.2165    0.0000 C   0  0
    0.9736    1.0916    0.0000 H   0  0
    2.4885    1.0671    0.0000 H   0  0
   -0.4038   -3.0415    0.0000 H   0  0
    2.4277   -3.1011    0.0000 H   0  0
    0.2769    2.2749    0.0000 H   0  0
  2 20  1  0
  3  9  1  0
  4 17  1  0
  5 13  1  0
  6  1  1  0
  7 21  1  0
  8 19  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16 18  1  0
 17  8  1  0
 18 31  1  0
 19 10  1  0
 13 20  1  6
 21 11  1  0
 22 18  1  0
 23  4  2  0
 24 10  2  0
 25  6  2  0
 26 11  2  0
 27  3  1  0
 12 28  1  6
 29  8  1  0
 30 18  1  0
 31 39  1  0
 32 14  2  0
 33 15  2  0
 17 34  1  1
 21 35  1  6
 36 28  1  0
 28 37  1  6
 38 27  1  0
 39 43  1  0
 40 35  1  0
 41 29  1  0
 42 30  1  0
 43 40  1  0
 44 45  2  0
 45 33  1  0
 46 36  1  0
 47 41  1  0
 14  3  1  0
  4  7  1  0
 34 47  1  0
 44 32  1  0
 16 22  1  0
 12 48  1  1
 13 49  1  1
 17 50  1  6
 21 51  1  1
 28 52  1  1
M  END

><pIC50 value against TTDS00095>
7.22184874961636

><pIC50 value against TTDR01167>
7.22184874961636

$$$$

  SciTegic12011114592D

 27 28  0  0  0  0            999 V2000
    0.6069   -9.4625    0.0000 C   0  0
    0.6057  -10.2898    0.0000 C   0  0
    1.3206  -10.7027    0.0000 C   0  0
    1.3188   -9.0497    0.0000 C   0  0
    1.3204  -11.5277    0.0000 C   0  0
    0.6058  -11.9400    0.0000 C   0  0
    0.6056  -12.7650    0.0000 C   0  0
   -0.1090  -13.1774    0.0000 C   0  0
    1.3200  -13.1777    0.0000 C   0  0
   -0.1091  -10.7018    0.0000 O   0  0
   -0.8232  -10.2887    0.0000 C   0  0
   -1.5380  -10.7006    0.0000 C   0  0
   -2.2521  -10.2876    0.0000 C   0  0
   -2.9669  -10.6995    0.0000 C   0  0
    2.7471   -9.0436    0.0000 C   0  0
    2.0342   -9.4578    0.0000 C   0  0
    2.0364  -10.2777    0.0000 C   0  0
    2.7498  -10.6897    0.0000 O   0  0
    3.4627  -10.2755    0.0000 C   0  0
    3.4622   -9.4494    0.0000 C   0  0
    4.1779  -10.6868    0.0000 O   0  0
   -3.6811  -10.2864    0.0000 C   0  0
   -4.3959  -10.6984    0.0000 C   0  0
   -5.1100  -10.2853    0.0000 C   0  0
   -5.8248  -10.6972    0.0000 N   0  0
   -5.1094   -9.4603    0.0000 O   0  0
   -6.5444  -10.2842    0.0000 O   0  0
 12 13  1  0
  5  6  1  0
 13 14  1  0
 15 16  1  0
  3 17  2  0
  6  7  1  0
  1  2  2  0
  7  8  1  0
 16  4  2  0
  7  9  1  0
 15 20  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  4  1  1  0
 19 21  2  0
  2 10  1  0
 14 22  1  0
 22 23  1  0
 10 11  1  0
 23 24  1  0
  3  5  1  0
 24 25  1  0
 11 12  1  0
 24 26  2  0
  2  3  1  0
 25 27  1  0
M  END

><pIC50 value against TTDS00095>
7.4912010345961

><pIC50 value against TTDR01167>
7.81701503299642

$$$$

          11280715492D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
   13.3167  -22.6875    0.0000 N   0  0  3  0  0  0           0  0  0
   12.8292  -22.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8292  -23.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0417  -22.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0417  -23.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1417  -22.6875    0.0000 C   0  0  2  0  0  0           0  0  0
   15.7917  -21.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5542  -21.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3292  -23.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0792  -21.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4750  -21.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0875  -24.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3792  -21.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1875  -22.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3292  -21.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042  -21.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3792  -20.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5542  -23.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6167  -21.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750  -21.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6167  -22.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542  -22.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6167  -23.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417  -21.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   17.0292  -21.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0250  -20.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1375  -24.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3750  -23.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7875  -24.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8542  -21.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8542  -20.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5500  -24.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2667  -21.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3750  -24.8250    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  1  6     0  0
  7 13  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  2  2  0     0  0
 11 14  1  0     0  0
 12  3  2  0     0  0
 13  8  1  0     0  0
 14 16  2  0     0  0
 15  4  2  0     0  0
 16 21  1  0     0  0
 17  7  2  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20 11  2  0     0  0
 21 15  1  0     0  0
 22 11  1  0     0  0
 23  9  1  0     0  0
 24 22  1  0     0  0
 25 19  1  0     0  0
 26 19  2  0     0  0
 27 18  2  0     0  0
 28 18  1  0     0  0
 29 28  2  0     0  0
 30 25  2  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 31  2  0     0  0
 34 29  1  0     0  0
  5  4  1  0     0  0
 23 21  2  0     0  0
 34 32  2  0     0  0
 33 30  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.11747546204512

><pIC50 value against TTDR01167>
6.11747546204512

$$$$

  CDK    9/16/09,9:57

 33 35  0  0  0  0  0  0  0  0999 V2000
   11.0751    1.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7874    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4996    1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2120    2.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9243    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6365    2.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3489    1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0612    2.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7734    1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4858    2.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7854    3.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5016    1.0845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7754    1.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2191    0.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2211   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9344    1.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5041   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5041   -1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2196   -1.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9369   -1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9385   -0.5587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6531   -0.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3577    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2724    3.1376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4629    3.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0511    2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6062    1.9769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335    2.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7460    3.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9243    3.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890    2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9015    1.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 21  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 
 20 21  1  0  0  0  0 
  2 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  3 12  1  6  0  0  0 
  1  2  1  0  0  0  0 
  9 13  2  0  0  0  0 
  6  7  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 23  2  0  0  0  0 
 12 14  1  0  0  0  0 
  3  4  1  0  0  0  0 
 28 29  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 31  2  0  0  0  0 
 14 16  2  0  0  0  0 
 31 32  1  0  0  0  0 
 15 17  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 26 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.25963731050576

><pIC50 value against TTDR01167>
7.88605664769316

$$$$

          11280715152D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
   -1.9208   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3375   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -1.0292    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2083   -2.2417    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.3458   -1.8292    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4875   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6333   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2083   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -1.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7250   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2250   -2.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2292   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2125   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1083   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5125    0.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8000   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7708   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5333   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  2  0     0  0
  9  3  2  0     0  0
  5 10  1  6     0  0
  4 11  1  1     0  0
 12 21  1  0     0  0
 13  7  2  0     0  0
 14 12  2  0     0  0
 15  7  1  0     0  0
 16 12  1  0     0  0
 17 10  1  0     0  0
  6 18  1  6     0  0
 19 16  1  0     0  0
 20 11  1  0     0  0
 21 26  1  0     0  0
 22 15  1  0     0  0
 23 17  1  0     0  0
 24 17  2  0     0  0
 25 18  1  0     0  0
 26 30  1  0     0  0
 27 22  1  0     0  0
 28 20  1  0     0  0
 29 20  1  0     0  0
 30 27  1  0     0  0
 31 25  1  0     0  0
 32 24  1  0     0  0
 33 23  2  0     0  0
 34 32  2  0     0  0
  4  6  1  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.29242982390206

><pIC50 value against TTDR01167>
7.29242982390206

$$$$

  CDK    9/16/09,10:4

 34 36  0  0  0  0  0  0  0  0999 V2000
   11.7423   -8.6165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4526   -8.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1701   -8.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4467   -7.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1761   -9.4317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8815   -8.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5990   -8.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3104   -8.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0279   -8.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7392   -8.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4568   -8.5755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1634   -8.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8683   -7.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0513   -9.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0611   -8.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0410   -7.3240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2881   -8.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7840   -7.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2505   -7.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9615   -7.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5307   -7.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7067   -7.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3128   -7.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488   -8.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5712   -8.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4647   -9.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4707  -10.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7472   -9.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7592  -11.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0420  -10.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3311  -11.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3367  -11.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0592  -12.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7671  -11.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0  0  0  0 
 17 15  2  0  0  0  0 
  8  9  1  0  0  0  0 
  3  5  1  6  0  0  0 
 18 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  3  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 18 20  1  0  0  0  0 
 11 13  2  0  0  0  0 
  5 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 14  2  0  0  0  0 
 26 28  2  0  0  0  0 
  2  4  2  0  0  0  0 
 27 29  1  0  0  0  0 
  1 15  1  0  0  0  0 
 29 30  2  0  0  0  0 
 15 16  1  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 16 19  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.15490195998574

><pIC50 value against TTDR01167>
6.82390874094432

$$$$

  CDK    9/16/09,9:47

 26 27  0  0  0  0  0  0  0  0999 V2000
   22.2447  -17.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9576  -16.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6736  -17.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9545  -16.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3865  -16.9066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.1026  -17.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8155  -16.9012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.1057  -18.1414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.5315  -17.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4919  -16.9979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.9422  -17.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3574  -18.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1637  -18.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2250  -17.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2242  -16.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5109  -17.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7961  -17.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0820  -17.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3688  -17.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6552  -17.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6556  -18.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3755  -18.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0861  -18.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7952  -16.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5346  -18.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2506  -18.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13  1  2  0  0  0  0 
  2  4  2  0  0  0  0 
 11 14  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
  7  9  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
  9 25  1  0  0  0  0 
 18 19  2  0  0  0  0 
  1 10  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 
  5  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
  1  2  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 17 24  1  1  0  0  0 
 25 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.13966199342901

><pIC50 value against TTDR01167>
6.78251605578609

$$$$

  CDK    12/20/10,14:45

 36 36  0  0  0  0  0  0  0  0999 V2000
   -1.9833  -25.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083  -28.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958  -27.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083  -26.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958  -25.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542  -25.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250  -26.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083  -25.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250  -27.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667  -25.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542  -26.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833  -28.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542  -28.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625  -26.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667  -27.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958  -26.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625  -25.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958  -24.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375  -26.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625  -27.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250  -25.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750  -26.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542  -29.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750  -25.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667  -24.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833  -29.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375  -28.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5542  -27.7792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042  -24.0667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917  -25.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375  -25.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917  -24.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833  -24.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958  -29.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667  -29.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542  -24.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0 
  3  2  1  0  0  0  0 
  4  8  1  0  0  0  0 
  5  1  1  0  0  0  0 
  6 10  1  0  0  0  0 
  7  4  1  0  0  0  0 
  8  5  1  0  0  0  0 
  9  7  1  0  0  0  0 
 10  1  1  0  0  0  0 
 11  6  1  0  0  0  0 
 12 15  1  0  0  0  0 
 13 20  1  0  0  0  0 
 14 11  1  0  0  0  0 
 15 13  1  0  0  0  0 
 16  3  2  0  0  0  0 
 17  6  2  0  0  0  0 
 18  5  2  0  0  0  0 
 19  7  2  0  0  0  0 
 20 14  1  0  0  0  0 
 21  8  2  0  0  0  0 
 14 22  1  6  0  0  0 
 23 13  2  0  0  0  0 
 24 22  2  0  0  0  0 
 10 25  1  1  0  0  0 
 12 26  1  6  0  0  0 
  9 27  1  6  0  0  0 
 28 27  1  0  0  0  0 
 29 32  1  0  0  0  0 
 30 24  1  0  0  0  0 
 31 21  1  0  0  0  0 
 32 30  1  0  0  0  0 
 33 25  1  0  0  0  0 
 34 26  1  0  0  0  0 
 35 26  1  0  0  0  0 
 36 25  1  0  0  0  0 
  3 12  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
11.8239087409443

><pIC50 value against TTDR01167>
8.02227639471115

$$$$

          05270816392D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    1.7169   -4.9790    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4535   -4.6151    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3361   -3.8024    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5245   -3.6629    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1467   -4.3904    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1767   -6.5235    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9167   -6.1638    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9740   -5.3411    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2936   -4.8825    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1837   -4.9977    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2198   -5.8219    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8997   -6.3634    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7692   -7.2227    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9605   -7.5455    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5970   -6.6224    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5397   -7.4451    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2222   -7.9080    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4515   -7.7675    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6647   -5.9450    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4100   -6.4005    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1705   -5.9846    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9137   -6.4358    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6804   -6.0222    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4238   -6.4733    0.0000 S   0  0  0  0  0  0           0  0  0
    9.1885   -6.0555    0.0000 S   0  0  0  0  0  0           0  0  0
    9.9294   -6.5129    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9043   -7.3786    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6485   -7.8339    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4145   -7.4159    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4334   -6.5422    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6883   -6.0910    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8804   -4.5605    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5057   -6.0606    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1172   -7.3421    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6227   -7.7018    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4756   -8.2590    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5715   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0850   -4.0661    0.0000 H   0  0  0  0  0  0           0  0  0
    0.7829   -7.8131    0.0000 O   0  0  0  0  0  0           0  0  0
 12 19  1  1     0  0
  2 10  1  0     0  0
 19 20  1  0     0  0
  5  1  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  2  1  1  0     0  0
 22 23  1  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
  7  6  1  0     0  0
 26 27  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
  7 15  1  1     0  0
 29 30  1  0     0  0
  7  8  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 15 16  1  0     0  0
 10 32  2  0     0  0
  3  4  1  0     0  0
  6 33  1  6     0  0
 16 17  1  0     0  0
  6 34  1  0     0  0
 17 14  1  0     0  0
 34 35  1  0     0  0
  8  1  1  0     0  0
 17 36  1  0     0  0
  8  9  2  0     0  0
 17 37  1  0     0  0
 13 18  2  0     0  0
  2 38  1  1     0  0
  4  5  1  0     0  0
 16 39  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.42021640338319

><pIC50 value against TTDR01167>
6.50863830616573

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    1.4810    0.2489    0.0000 N   0  0
    4.3310    0.2821    0.0000 C   0  0
    5.4885   -0.3900    0.0000 N   0  0
    0.7634   -2.6177    0.0000 C   0  0
    2.1822    0.6679    0.0000 C   0  0
    2.9040   -1.3441    0.0000 N   0  0
    1.4810   -2.1448    0.0000 N   0  0
    0.0540   -1.3732    0.0000 N   0  0
    4.6671   -0.4729    0.0000 C   0  0
    2.9040   -2.2153    0.0000 C   0  0
    0.0373    0.2323    0.0000 C   0  0
    0.7467    0.6554    0.0000 C   0  0  2  0  0  0
    2.8915    0.2696    0.0000 C   0  0  1  0  0  0
    5.6545    0.4190    0.0000 C   0  0
    4.9451    0.8172    0.0000 C   0  0
    0.0540   -2.1946    0.0000 C   0  0  2  0  0  0
    0.0415   -0.5725    0.0000 C   0  0
    3.6092    0.6845    0.0000 C   0  0
    2.2029   -2.6177    0.0000 C   0  0  2  0  0  0
    2.1697    1.4893    0.0000 S   0  0
    3.6258   -2.6177    0.0000 S   0  0
    0.7592   -3.4392    0.0000 O   0  0
   -0.6803    0.6347    0.0000 O   0  0
    6.0403   -1.0081    0.0000 O   0  0
    5.7623   -4.6920    0.0000 O   0  0
    0.7385    1.4768    0.0000 C   0  0  2  0  0  0
    5.7623   -3.8581    0.0000 C   0  0
   -0.6803   -0.9583    0.0000 C   0  0
    6.3763    0.8172    0.0000 C   0  0
    4.9451    1.6553    0.0000 C   0  0
   -0.6803   -2.6177    0.0000 C   0  0
    2.1822   -3.4392    0.0000 C   0  0
    6.4759   -3.4392    0.0000 C   0  0
    5.0529   -3.4392    0.0000 C   0  0
    0.0166    1.8751    0.0000 C   0  0
    1.4479    1.8917    0.0000 C   0  0
    6.0403   -1.8295    0.0000 C   0  0
    2.9040   -3.8581    0.0000 C   0  0
    4.3310   -3.8581    0.0000 C   0  0
   -1.3690   -1.3732    0.0000 C   0  0
    3.6258   -3.4392    0.0000 C   0  0
    6.3763    1.6553    0.0000 C   0  0
    5.6545    2.0742    0.0000 C   0  0
    7.1977   -3.8581    0.0000 C   0  0
    0.0166    2.7131    0.0000 C   0  0
   -1.3690   -2.1946    0.0000 C   0  0
    1.4256    1.1241    0.0000 H   0  0
    2.9478    1.0927    0.0000 H   0  0
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    2.8810   -3.0876    0.0000 H   0  0
    0.7282    2.3017    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5  1  2  0
  6 13  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10  6  2  3
 11 12  1  0
 12  1  1  0
 13  5  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 11  1  0
 13 18  1  6
 19 10  1  0
 20  5  1  0
 10 21  1  0
 22  4  2  0
 23 11  2  0
 24  3  1  0
 25 27  2  0
 12 26  1  6
 27 34  1  0
 28  8  1  0
 29 14  2  0
 30 15  2  0
 16 31  1  1
 19 32  1  6
 33 27  1  0
 34 39  1  0
 35 26  1  0
 26 36  1  6
 37 24  1  0
 38 32  1  0
 39 41  1  0
 40 28  1  0
 41 38  1  0
 42 43  2  0
 43 30  1  0
 44 33  1  0
 45 35  1  0
 46 40  1  0
 14  3  1  0
  4  7  1  0
 46 31  1  0
 42 29  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 26 51  1  1
M  END

><pIC50 value against TTDS00095>
7.07058107428571

><pIC50 value against TTDR01167>
7.07058107428571

$$$$

          11280715492D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    6.1127    0.2811    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4054    0.7010    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6839    0.3010    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9785    0.7272    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2569    0.3271    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5475    0.7510    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8342    0.6812    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0965   -0.5451    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8259    0.3510    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8138   -0.4730    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5192   -0.8993    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5047   -1.7193    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7832   -2.1194    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0761   -1.6994    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0921   -0.8732    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8059   -0.9696    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  1  7  2  0     0  0
  1  8  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 10 15  2  0     0  0
  9 10  1  0     0  0
  6  9  1  0     0  0
  8 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.0268721464003

><pIC50 value against TTDR01167>
5.0268721464003

$$$$

  SciTegic01161211252D

 28 30  0  0  0  0            999 V2000
    2.8486   -2.6291    0.0000 C   0  0
    2.8474   -3.4565    0.0000 C   0  0
    3.5622   -3.8694    0.0000 C   0  0
    3.5604   -2.2164    0.0000 C   0  0
    5.0671   -2.3669    0.0000 N   0  0
    4.2758   -2.6255    0.0000 C   0  0
    4.2784   -3.4586    0.0000 C   0  0
    5.0722   -3.7123    0.0000 N   0  0
    5.5575   -3.0351    0.0000 C   0  0
    6.3825   -3.0304    0.0000 C   0  0
    6.7973   -3.7434    0.0000 C   0  0
    7.6215   -3.7391    0.0000 C   0  0
    8.0308   -3.0217    0.0000 C   0  0
    7.6098   -2.3073    0.0000 C   0  0
    6.7869   -2.3151    0.0000 C   0  0
    8.0157   -1.5890    0.0000 C   0  0
    8.8407   -1.5814    0.0000 C   0  0
    9.2466   -0.8632    0.0000 C   0  0
   10.0715   -0.8556    0.0000 N   0  0
    8.8275   -0.1525    0.0000 O   0  0
   10.4906   -1.5662    0.0000 O   0  0
    5.3323   -4.4950    0.0000 C   0  0
    4.9054   -5.2009    0.0000 C   0  0
    5.3034   -5.9236    0.0000 N   0  0
    4.8765   -6.6296    0.0000 C   0  0
    5.2744   -7.3523    0.0000 C   0  0
    6.1282   -5.9403    0.0000 C   0  0
    6.5261   -6.6630    0.0000 C   0  0
  3  7  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  6  4  2  0
 14 16  1  0
  5  6  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  2  0
 18 20  2  0
  4  1  1  0
 19 21  1  0
  9 10  1  0
  8 22  1  0
  6  7  1  0
 22 23  1  0
 10 11  2  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 24 27  1  0
 12 13  2  0
 27 28  1  0
M  END

><pIC50 value against TTDS00095>
7.50863830616573

><pIC50 value against TTDR01167>
7.10237290870956

$$$$

          11280715302D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
   -5.0375   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.4375   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3083   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -3.0917    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.2458   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6208   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8583   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -2.2750    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.0583   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -1.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -2.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3875   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4583   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0375   -0.9500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9333   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6875   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5167   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9000   -3.9875    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 13  1  0     0  0
  5  8  2  0     0  0
  6  7  1  0     0  0
  7  9  2  0     0  0
  8  1  1  0     0  0
  9 16  1  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13 11  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 19  1  0     0  0
 17 10  1  0     0  0
 18 20  1  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 15  1  0     0  0
 23 26  1  0     0  0
 24 25  1  0     0  0
 25 12  1  0     0  0
 26 12  1  0     0  0
 27  5  1  0     0  0
 28  8  1  0     0  0
 29 30  1  0     0  0
 30 28  2  0     0  0
  2  5  1  0     0  0
 27 29  2  0     0  0
 16 18  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.2839966563652

><pIC50 value against TTDR01167>
7.2839966563652

$$$$

  SciTegic01161211252D

 21 23  0  0  0  0            999 V2000
   -9.0771    0.8624    0.0000 C   0  0
   -9.0760    0.0352    0.0000 C   0  0
   -8.3659   -0.3777    0.0000 C   0  0
   -8.3641    1.2752    0.0000 C   0  0
   -6.8542    1.1247    0.0000 N   0  0
   -7.6461    0.8661    0.0000 C   0  0
   -7.6487    0.0330    0.0000 C   0  0
   -6.8510   -0.2207    0.0000 N   0  0
   -6.3696    0.4566    0.0000 C   0  0
   -5.5380    0.4613    0.0000 C   0  0
   -5.1232   -0.2517    0.0000 C   0  0
   -4.2990   -0.2474    0.0000 C   0  0
   -3.8899    0.4700    0.0000 C   0  0
   -4.3107    1.1843    0.0000 C   0  0
   -5.1336    1.1765    0.0000 C   0  0
   -3.9049    1.9026    0.0000 C   0  0
   -3.0800    1.9101    0.0000 C   0  0
   -2.6741    2.6283    0.0000 C   0  0
   -1.8492    2.6359    0.0000 N   0  0
   -3.0931    3.3389    0.0000 O   0  0
   -1.4301    1.9253    0.0000 O   0  0
  9 10  1  0
  6  7  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  7  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  6  4  2  0
 14 16  1  0
  5  6  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  2  0
 18 20  2  0
  4  1  1  0
 19 21  1  0
M  END

><pIC50 value against TTDS00095>
7

><pIC50 value against TTDR01167>
7

$$$$

  CDK    9/16/09,9:45

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.3961   -4.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752   -5.7195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672   -5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793   -4.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -4.3860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -5.0026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -4.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -4.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367   -3.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566   -3.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -3.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115   -4.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -3.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -4.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -4.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -4.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693   -4.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829   -4.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983   -4.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1119   -4.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001   -5.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8272   -4.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937   -3.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0683   -2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8489   -2.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4639   -2.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2826   -3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5056   -3.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -4.7134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 13 15  1  0  0  0  0 
  4  5  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  2  2  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  2  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 22  2  0  0  0  0 
 11 12  2  0  0  0  0 
 21 23  1  0  0  0  0 
 12  7  1  0  0  0  0 
  5 24  1  0  0  0  0 
  4  7  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
  1 13  1  0  0  0  0 
 28 29  1  0  0  0  0 
  2  3  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  1 14  2  0  0  0  0 
  9 31  1  0  0  0  0 
 31  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.73048705578208

><pIC50 value against TTDR01167>
8.48148606012211

$$$$

  SciTegic01161211222D

 24 26  0  0  0  0            999 V2000
   -7.8368  -10.1751    0.0000 O   0  0
   -7.8302   -8.9751    0.0000 N   0  0
   -6.5267   -8.2310    0.0000 C   0  0
   -5.4907   -8.8365    0.0000 O   0  0
   -6.5184   -6.7302    0.0000 C   0  0
   -5.2150   -5.9862    0.0000 C   0  0
   -5.2067   -4.4854    0.0000 C   0  0
   -3.9033   -3.7414    0.0000 C   0  0
   -3.8950   -2.2406    0.0000 C   0  0
   -2.5914   -1.4965    0.0000 N   0  0
   -2.5914    0.0000    0.0000 C   0  0
   -3.6307    0.6000    0.0000 O   0  0
   -1.2957    0.7482    0.0000 C   0  0
   -1.2957    2.2447    0.0000 C   0  0
    0.0000    3.0112    0.0000 C   0  0
    1.2957    2.2447    0.0000 C   0  0
    1.2957    0.7482    0.0000 C   0  0
    2.5914    0.0000    0.0000 C   0  0
    2.5914   -1.4965    0.0000 C   0  0
    1.2957   -2.2629    0.0000 C   0  0
    0.0000   -1.4965    0.0000 C   0  0
   -1.2957   -2.2629    0.0000 C   0  0
   -1.2957   -3.4629    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 10  1  0
 22 23  2  0
 21 24  2  0
 24 13  1  0
 24 17  1  0
M  END

><pIC50 value against TTDS00095>
8.82390874094432

><pIC50 value against TTDR01167>
9.60205999132796

$$$$

  SciTegic01161211262D

 31 34  0  0  0  0            999 V2000
   17.5953   -1.0212    0.0000 C   0  0
   16.7724   -1.0027    0.0000 C   0  0  1  0  0  0
   16.3425   -1.7027    0.0000 C   0  0
   16.7337   -2.4295    0.0000 C   0  0
   17.5593   -2.4519    0.0000 C   0  0
   17.9938   -1.7475    0.0000 N   0  0
   16.3771   -0.2787    0.0000 N   0  0
   16.3713    1.0665    0.0000 N   0  0
   15.5800    0.8079    0.0000 C   0  0
   15.5825   -0.0253    0.0000 C   0  0
   16.8617    0.3983    0.0000 C   0  0
   17.6867    0.4029    0.0000 C   0  0
   18.1015   -0.3101    0.0000 C   0  0
   18.9257   -0.3057    0.0000 C   0  0
   19.3349    0.4116    0.0000 C   0  0
   18.9140    1.1261    0.0000 C   0  0
   18.0911    1.1182    0.0000 C   0  0
   19.3199    1.8443    0.0000 C   0  0
   20.1448    1.8519    0.0000 C   0  0
   20.5507    2.5701    0.0000 C   0  0
   21.3757    2.5777    0.0000 N   0  0
   20.1317    3.2808    0.0000 O   0  0
   21.7948    1.8671    0.0000 O   0  0
   14.8765    1.2389    0.0000 C   0  0
   14.8955    2.0642    0.0000 C   0  0
   14.1929    2.4951    0.0000 C   0  0
   13.4669    2.1013    0.0000 C   0  0
   13.4522    1.2726    0.0000 C   0  0
   14.1513    0.8451    0.0000 C   0  0
   14.9172   -0.5131    0.0000 C   0  0
   18.8186   -1.7685    0.0000 C   0  0
 15 16  1  0
  1  6  1  0
 16 17  2  0
 17 12  1  0
  2  3  1  0
 16 18  1  0
  3  4  1  0
 18 19  2  0
  8  9  1  0
 19 20  1  0
 10  7  1  0
 20 21  1  0
  7 11  1  0
 20 22  2  0
 11  8  2  0
 21 23  1  0
  4  5  1  0
  9 24  1  0
 11 12  1  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
 12 13  2  0
 26 27  2  0
  1  2  1  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 24  1  0
  9 10  2  0
 10 30  1  0
  2  7  1  1
 14 15  2  0
  6 31  1  0
M  END

><pIC50 value against TTDS00095>
8.30102999566398

><pIC50 value against TTDR01167>
7.20065945054642

$$$$

          05270816392D 1   1.00000     0.00000     0

 46 49  0     1  0            999 V2000
    1.1610    1.0270    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8650    1.4221    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7061    2.2096    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9049    2.3073    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5710    1.5742    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2661   -0.5657    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4393   -0.1768    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4515    0.6344    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2379    1.0463    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5980    1.0854    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3699   -0.2141    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2891   -1.0646    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1163   -1.3998    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8093   -1.8177    0.0000 C   0  0  1  0  0  0           0  0  0
    3.9839   -1.5628    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0995    0.2305    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8518   -0.1755    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750    0.2734    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3240   -0.1307    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0566    0.3112    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8055   -0.0886    0.0000 S   0  0  0  0  0  0           0  0  0
    8.5348    0.3594    0.0000 S   0  0  0  0  0  0           0  0  0
    9.2850   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3032   -0.9018    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0582   -1.3077    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7850   -0.8595    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7570   -0.0006    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0053    0.4035    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2576    1.5485    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2876    2.1306    0.0000 H   0  0  0  0  0  0           0  0  0
    0.3949   -1.7978    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2807   -1.3893    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0063   -1.7918    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0207   -2.6154    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7422   -3.0137    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7565   -3.8416    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0495   -4.2668    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3282   -3.8645    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3785   -4.2940    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7922   -2.6414    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0715   -3.0409    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0587   -3.8647    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4620   -2.3177    0.0000 H   0  0  0  0  0  0           0  0  0
    2.6994    0.2666    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6022   -1.4414    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1612   -0.5760    0.0000 N   0  0  0  0  0  0           0  0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 11 12  1  0     0  0
 22 23  1  0     0  0
  7  6  1  1     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
  2  3  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
  7  8  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 10 29  2  0     0  0
  3  4  1  0     0  0
  2 30  1  1     0  0
 13 14  1  0     0  0
 13 31  2  0     0  0
  6 32  1  0     0  0
  8  1  1  0     0  0
 32 33  1  0     0  0
  8  9  2  0     0  0
 33 34  1  0     0  0
 12 15  2  0     0  0
 34 35  1  0     0  0
  4  5  1  0     0  0
 35 36  1  0     0  0
 11 16  1  1     0  0
 36 37  1  0     0  0
  2 10  1  0     0  0
 37 38  1  0     0  0
 16 17  1  0     0  0
 38 39  1  0     0  0
 39 42  1  0     0  0
  5  1  1  0     0  0
 14 40  1  0     0  0
 17 18  1  0     0  0
 40 41  1  0     0  0
 41 42  1  0     0  0
 14 43  1  1     0  0
 18 19  1  0     0  0
  2  1  1  0     0  0
 12 45  1  0     0  0
 14 45  1  0     0  0
 44 11  1  0     0  0
 10 44  1  0     0  0
  7 46  1  0     0  0
 46 13  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.45593195564972

><pIC50 value against TTDR01167>
5.30980391997149

$$$$

  SciTegic11161115462D

 27 30  0  0  0  0            999 V2000
    3.4942   -2.2535    0.0000 C   0  0
    4.2059   -2.6662    0.0000 N   0  0
    4.9236   -2.2571    0.0000 C   0  0
    4.9223   -1.4311    0.0000 C   0  0
    4.2106   -1.0183    0.0000 C   0  0
    3.4929   -1.4274    0.0000 N   0  0
    5.6420   -1.0183    0.0000 C   0  0
    6.3538   -1.4311    0.0000 O   0  0
    1.8798   -3.6547    0.0000 C   0  0  2  0  0  0
    2.6883   -3.4860    0.0000 C   0  0
    2.7765   -2.6625    0.0000 N   0  0
    2.0226   -2.3279    0.0000 C   0  0
    1.4706   -2.9370    0.0000 C   0  0  2  0  0  0
    1.0558   -3.6524    0.0000 C   0  0  1  0  0  0
    0.3396   -4.0671    0.0000 N   0  0
   -0.3684   -3.6565    0.0000 C   0  0
   -1.0827   -4.0690    0.0000 C   0  0
    2.0892   -4.4453    0.0000 H   0  0
    1.0544   -2.2222    0.0000 H   0  0
    5.6348   -0.1933    0.0000 N   0  0
    6.2833    0.3167    0.0000 O   0  0
   -1.7945   -3.6542    0.0000 C   0  0
   -2.5083   -4.0660    0.0000 C   0  0
   -2.5086   -4.8918    0.0000 C   0  0
   -1.7892   -5.3039    0.0000 C   0  0
   -1.0784   -4.8897    0.0000 C   0  0
   -3.2225   -5.3053    0.0000 Cl  0  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  2  0
  4  7  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 16 17  1  0
 16 15  1  0
 12 13  1  0
  9 18  1  6
 13 14  1  0
 13 19  1  6
  9 14  1  0
  9 13  1  0
  7 20  1  0
 20 21  1  0
 17 22  2  0
 14 15  1  6
 22 23  1  0
  1 11  1  0
 23 24  2  0
  1  2  1  0
 24 25  1  0
  2  3  2  0
 25 26  2  0
 26 17  1  0
  3  4  1  0
 24 27  1  0
M  END

><pIC50 value against TTDS00095>
8.22184874961636

><pIC50 value against TTDR01167>
5.48148606012211

$$$$

  CDK    9/16/09,10:4

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.1466   -2.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499   -0.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808   -2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -1.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072   -2.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183   -1.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358   -2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468   -1.6155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8645   -2.0251    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746   -2.4357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787   -1.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613   -2.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -0.7726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -1.8752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911   -1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544   -1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -3.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -4.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -2.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672   -5.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541   -5.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -6.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -7.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920   -6.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -5.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -7.8430    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  6  0  0  0 
 18 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  3  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 18 20  1  0  0  0  0 
 11 13  2  0  0  0  0 
  5 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 14  2  0  0  0  0 
 26 28  2  0  0  0  0 
  2  4  2  0  0  0  0 
 27 29  1  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 29 30  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 16 19  1  0  0  0  0 
 32 33  2  0  0  0  0 
 18 17  1  0  0  0  0 
 33 34  1  0  0  0  0 
 17 15  2  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
  8  9  1  0  0  0  0 
 33 36  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.24412514432751

><pIC50 value against TTDR01167>
6.27572413039921

$$$$

          11280715322D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    1.3542    0.5583    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2750    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917    1.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3625    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750    0.5333    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7708    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6417    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    1.5583    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  3  2  0     0  0
  7  2  2  0     0  0
  8 15  1  0     0  0
  9  8  2  0     0  0
 10  1  1  0     0  0
 11  8  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 11  1  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 16  1  0     0  0
 20 13  2  0     0  0
 21 12  2  0     0  0
  4  5  2  0     0  0
 20 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.44733178388781

><pIC50 value against TTDR01167>
6.44733178388781

$$$$

          11280715202D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9958   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  2  0     0  0
  4  1  2  0     0  0
  5  2  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9 16  2  0     0  0
 10 13  1  0     0  0
 11  5  2  0     0  0
 12  8  1  0     0  0
 13 15  1  0     0  0
 14 12  1  0     0  0
 15 14  1  0     0  0
 16 11  1  0     0  0
  3  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.95860731484177

><pIC50 value against TTDR01167>
6.95860731484177

$$$$

  CDK    9/16/09,9:57

 22 24  0  0  0  0  0  0  0  0999 V2000
   18.9737  -12.0711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7403  -12.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4410  -13.3567    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.1074  -12.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8185  -12.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8167  -13.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8168  -14.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5311  -12.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2417  -12.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.9475  -13.5454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.1139  -12.1215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0208  -13.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3096  -12.8737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0145  -14.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2313  -12.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4257  -11.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5550  -13.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0074  -12.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1984  -12.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9359  -13.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4886  -14.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2955  -13.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2 12  1  0  0  0  0 
  4  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  3  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 18  1  0  0  0  0 
 17 13  1  0  0  0  0 
  6  8  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  8 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.79588001734407

><pIC50 value against TTDR01167>
6.38721614328026

$$$$

          11280715322D 1   1.00000     0.00000     0

 46 49  0     1  0            999 V2000
    6.2667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3750    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0667    0.1583    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4792    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6292   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4292   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -0.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9625   -2.7625    0.0000 C   0  0  3  0  0  0           0  0  0
   14.7292   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9292    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5417   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8417   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -0.1250    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 17  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  4  1  0     0  0
 14 17  1  6     0  0
 18 10  1  0     0  0
 19  1  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22 12  2  0     0  0
 23 34  1  0     0  0
 24 23  2  0     0  0
 25  5  1  0     0  0
  7 26  1  6     0  0
 27  2  1  0     0  0
 28 23  1  0     0  0
 29 28  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 13 32  1  1     0  0
 18 33  1  6     0  0
 34 40  1  0     0  0
 35 26  1  0     0  0
 36 26  1  0     0  0
 37 28  1  0     0  0
 38 25  1  0     0  0
 39 33  1  0     0  0
 40 42  1  0     0  0
 41 27  1  0     0  0
 42 39  1  0     0  0
 43 44  1  0     0  0
 44 31  2  0     0  0
 45 41  1  0     0  0
 46 35  1  0     0  0
 45 32  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 43 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
9.52287874528034

><pIC50 value against TTDR01167>
9.52287874528034

$$$$

  CDK    9/16/09,9:47

 25 26  0  0  0  0  0  0  0  0999 V2000
   22.6947  -22.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4076  -21.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1236  -22.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4045  -20.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8365  -21.7399    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.5526  -22.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2655  -21.7345    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.5557  -22.9747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.9815  -22.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9846  -22.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9419  -21.8313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.3922  -22.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8074  -23.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6137  -22.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6750  -22.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9609  -22.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2461  -22.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9618  -23.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5320  -22.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8171  -22.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8195  -21.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1055  -20.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3904  -21.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3939  -22.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1085  -22.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14  1  2  0  0  0  0 
  2  4  2  0  0  0  0 
 12 15  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  9  1  0  0  0  0 
 16 18  2  0  0  0  0 
  3  5  1  0  0  0  0 
 17 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1 11  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.1180450286604

><pIC50 value against TTDR01167>
6.60205999132796

$$$$

          11280715462D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    2.0042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5750    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0042   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750    1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -2.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1500   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6 11  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 15  2  0     0  0
 12 14  1  0     0  0
 13  4  1  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16  8  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 22  2  0     0  0
  6 12  2  0     0  0
 23 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.52287874528034

><pIC50 value against TTDR01167>
7.52287874528034

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -4.2458   -2.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4292    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9583   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9583   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2500   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250    1.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417    0.5958    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5333   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -0.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1458   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    1.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6750   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6750   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9500   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3875   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3875   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4 11  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7 12  2  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11 15  2  0     0  0
 12 10  1  0     0  0
 13 22  1  0     0  0
 14 20  1  0     0  0
 15 19  1  0     0  0
 16 18  2  0     0  0
 17  9  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20 13  1  0     0  0
 21  5  2  0     0  0
 22 24  1  0     0  0
 23  6  2  0     0  0
 24 12  1  0     0  0
 25 26  2  0     0  0
 26 23  1  0     0  0
  7  5  1  0     0  0
 21 25  1  0     0  0
 16 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.17392519729917

><pIC50 value against TTDR01167>
7.17392519729917

$$$$

  SciTegic10121214052D

 52 56  0  0  1  0            999 V2000
    5.4425   -4.0020    0.0000 O   0  0
    6.1649   -4.3590    0.0000 C   0  0
    2.6445   -0.7016    0.0000 N   0  0
    5.4965   -0.6767    0.0000 C   0  0
    6.6548   -1.3493    0.0000 N   0  0
    1.9346   -3.5661    0.0000 C   0  0
    5.4965   -4.8074    0.0000 C   0  0
    4.0850   -2.3082    0.0000 N   0  0
    3.3419   -0.2906    0.0000 C   0  0
    2.6445   -3.0929    0.0000 N   0  0
    1.2123   -2.3290    0.0000 N   0  0
    5.8328   -1.4364    0.0000 C   0  0
    1.1998   -0.7224    0.0000 C   0  0
    4.0850   -3.1634    0.0000 C   0  0
    1.9222   -0.2989    0.0000 C   0  0  2  0  0  0
    4.0643   -0.6974    0.0000 C   0  0  2  0  0  0
    6.8250   -0.5355    0.0000 C   0  0
    6.1151   -0.1287    0.0000 C   0  0
    1.2123   -3.1634    0.0000 C   0  0  2  0  0  0
    1.2123   -1.5236    0.0000 C   0  0
    4.7742   -0.2782    0.0000 C   0  0
    3.3627   -3.5661    0.0000 C   0  0  2  0  0  0
    6.9039   -4.7867    0.0000 C   0  0
    1.9222   -4.3881    0.0000 O   0  0
    0.4857   -0.3114    0.0000 O   0  0
    3.3378    0.5438    0.0000 O   0  0
    4.7949   -3.5661    0.0000 O   0  0
    6.9039   -5.5962    0.0000 O   0  0
    7.2111   -1.9595    0.0000 O   0  0
    1.9097    0.5314    0.0000 C   0  0  2  0  0  0
    0.5024   -1.9097    0.0000 C   0  0
    4.7867   -4.3881    0.0000 C   0  0
    7.5473   -0.1287    0.0000 C   0  0
    6.1151    0.7057    0.0000 C   0  0
    3.3627   -4.3881    0.0000 C   0  0
    4.0726   -4.8074    0.0000 C   0  0
    0.5024   -3.5537    0.0000 C   0  0
    7.6096   -4.3881    0.0000 C   0  0
    1.1873    0.9299    0.0000 C   0  0
    2.6279    0.9465    0.0000 C   0  0
    7.2028   -2.7940    0.0000 C   0  0
   -0.2075   -2.3290    0.0000 C   0  0
    8.3112   -4.7867    0.0000 C   0  0
    7.5473    0.7057    0.0000 C   0  0
    6.8250    1.1167    0.0000 C   0  0
    1.1832    1.7519    0.0000 C   0  0
   -0.2075   -3.1634    0.0000 C   0  0
    1.3860    0.3281    0.0000 H   0  0
    4.8095   -1.0514    0.0000 H   0  0
    1.2099   -3.9884    0.0000 H   0  0
    4.0514   -4.0204    0.0000 H   0  0
    1.9015    1.3564    0.0000 H   0  0
  2  1  1  0
  3  9  1  0
  4 21  1  0
  5 12  1  0
  6 10  1  0
  7  1  1  0
  8 14  1  0
  9 16  1  0
 10 22  1  0
 11 19  1  0
 12  4  2  0
 13 20  1  0
 14 22  1  0
 15  3  1  0
 16  8  1  0
 17 18  1  0
 18  4  1  0
 19  6  1  0
 20 11  1  0
 16 21  1  6
 22 35  1  6
 23  2  1  0
 24  6  2  0
 25 13  2  0
 26  9  2  0
 27 14  2  0
 28 23  2  0
 29  5  1  0
 15 30  1  6
 31 11  1  0
 32  7  1  0
 33 17  2  0
 34 18  2  0
 35 36  1  0
 36 32  1  0
 19 37  1  1
 38 23  1  0
 39 30  1  0
 30 40  1  6
 41 29  1  0
 42 47  1  0
 43 38  1  0
 44 45  2  0
 45 34  1  0
 46 39  1  0
 47 37  1  0
  7  2  1  0
 15 13  1  0
 42 31  1  0
 17  5  1  0
 44 33  1  0
 15 48  1  1
 16 49  1  1
 19 50  1  6
 22 51  1  1
 30 52  1  1
M  END

><pIC50 value against TTDS00095>
8.30102999566398

><pIC50 value against TTDR01167>
8.30102999566398

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
   14.0341  -16.3051    0.0000 N   0  0
   14.4232  -17.0326    0.0000 C   0  0  2  0  0  0
   13.9853  -17.7285    0.0000 C   0  0
   14.3710  -18.4538    0.0000 C   0  0
   15.1958  -18.4848    0.0000 C   0  0
   15.6334  -17.7843    0.0000 N   0  0
   15.2463  -17.0528    0.0000 C   0  0
   16.4579  -17.8139    0.0000 C   0  0
   16.8445  -18.5427    0.0000 C   0  0
   14.0427  -14.9613    0.0000 N   0  0
   13.2494  -15.2138    0.0000 C   0  0
   13.2455  -16.0470    0.0000 C   0  0
   14.5279  -15.6333    0.0000 C   0  0
   15.3529  -15.6350    0.0000 C   0  0
   15.7622  -16.3511    0.0000 C   0  0
   16.5864  -16.3531    0.0000 C   0  0
   17.0012  -15.6390    0.0000 C   0  0
   16.5857  -14.9213    0.0000 C   0  0
   15.7628  -14.9228    0.0000 C   0  0
   16.9971  -14.2062    0.0000 C   0  0
   17.8221  -14.2049    0.0000 C   0  0
   18.2336  -13.4899    0.0000 C   0  0
   19.0586  -13.4886    0.0000 N   0  0
   17.8200  -12.7760    0.0000 O   0  0
   19.4721  -14.2025    0.0000 O   0  0
   12.5493  -14.7774    0.0000 C   0  0
   12.5317  -16.4612    0.0000 C   0  0
   11.8177  -16.0470    0.0000 C   0  0
   11.1044  -16.4601    0.0000 C   0  0
   11.1055  -17.2860    0.0000 C   0  0
   11.8258  -17.6970    0.0000 C   0  0
   12.5361  -17.2815    0.0000 C   0  0
  2  3  1  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
 11 12  2  0
 18 20  1  0
  2  1  1  1
 20 21  2  0
  2  7  1  0
 21 22  1  0
  3  4  1  0
 22 23  1  0
  4  5  1  0
 22 24  2  0
 10 11  1  0
 23 25  1  0
 12  1  1  0
 11 26  1  0
  1 13  1  0
 12 27  1  0
 13 10  2  0
 27 28  2  0
  5  6  1  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  6  7  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
 32 27  1  0
M  END

><pIC50 value against TTDS00095>
8.10237290870956

><pIC50 value against TTDR01167>
7.10237290870956

$$$$

          11280715212D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    7.9250    0.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2125    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.2375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1625   -0.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1625    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6417   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -1.2542    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4417   -0.9542    0.0000 F   0  0  0  0  0  0           0  0  0
    9.8792   -0.1167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9250   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -3.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9250   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -6.0417    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  1  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7 12  1  0     0  0
  8  5  1  0     0  0
  9  5  1  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12 16  2  0     0  0
 13 15  1  0     0  0
 14 18  1  0     0  0
 15 14  2  0     0  0
 16 14  1  0     0  0
 17  4  1  0     0  0
 18 21  1  0     0  0
 19 11  1  0     0  0
 20 11  2  0     0  0
 21 23  1  0     0  0
 22 17  1  0     0  0
 23 22  1  0     0  0
 24 19  2  0     0  0
 25 20  1  0     0  0
 26 25  2  0     0  0
  2  4  1  0     0  0
  7 13  2  0     0  0
 26 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.53760200210104

><pIC50 value against TTDR01167>
5.53760200210104

$$$$

  SciTegic01161211222D

 21 22  0  0  0  0            999 V2000
   -3.8934   -9.3059    0.0000 C   0  0
   -3.8954  -10.1297    0.0000 C   0  0
   -3.1824  -10.5410    0.0000 C   0  0
   -2.4631  -10.1294    0.0000 C   0  0
   -2.4686   -9.2982    0.0000 C   0  0
   -3.1810   -8.8908    0.0000 C   0  0
   -1.7564   -8.8837    0.0000 C   0  0
   -1.0418   -9.2972    0.0000 C   0  0
   -0.3288   -8.8822    0.0000 C   0  0
   -0.3288   -8.0567    0.0000 O   0  0
    1.1008   -8.8783    0.0000 C   0  0
    1.8143   -9.2967    0.0000 C   0  0
    2.5266   -8.8779    0.0000 C   0  0
    2.5268   -8.0517    0.0000 C   0  0
    1.8047   -7.6456    0.0000 C   0  0
    1.0958   -8.0584    0.0000 C   0  0
    3.2389   -7.6413    0.0000 C   0  0
    3.2389   -6.8163    0.0000 O   0  0
    0.3871   -9.2922    0.0000 N   0  0
    3.9537   -8.0533    0.0000 N   0  0
    4.6703   -7.6446    0.0000 O   0  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
  1  2  2  0
  2  3  1  0
 17 20  1  0
  9 19  1  0
 19 11  1  0
 20 21  1  0
M  END

><pIC50 value against TTDS00095>
6.95860731484177

><pIC50 value against TTDR01167>
6.95860731484177

$$$$

  SciTegic01161211252D

 47 51  0  0  0  0            999 V2000
   -0.6402   -0.3219    0.0000 C   0  0  1  0  0  0
    0.0281    0.1609    0.0000 C   0  0
   -0.2271    0.9465    0.0000 C   0  0
   -1.0525    0.9468    0.0000 C   0  0
   -1.3050    0.0789    0.0000 N   0  0
   -3.7107   -0.3295    0.0000 C   0  0
   -3.7183   -1.1548    0.0000 C   0  0  1  0  0  0
   -2.9971    0.0811    0.0000 N   0  0
   -3.0077   -1.5695    0.0000 N   0  0
   -2.5904    0.7985    0.0000 C   0  0  2  0  0  0
   -1.7651    0.7985    0.0000 C   0  0
   -0.6433   -1.1472    0.0000 C   0  0
   -2.5965   -2.2751    0.0000 C   0  0
   -1.7712   -2.2751    0.0000 C   0  0  1  0  0  0
   -1.3586   -1.5607    0.0000 N   0  0
   -1.3524    1.5173    0.0000 O   0  0
    0.0693   -1.5630    0.0000 O   0  0
   -3.0103   -2.9888    0.0000 O   0  0
   -4.4257    0.0898    0.0000 O   0  0
   -3.0040    1.5142    0.0000 C   0  0
   -2.5970    2.2317    0.0000 C   0  0
   -1.7714    2.2298    0.0000 C   0  0
   -1.3599    2.9460    0.0000 C   0  0
   -1.7783    3.6587    0.0000 C   0  0
   -2.6061    3.6525    0.0000 C   0  0
   -3.0114    2.9353    0.0000 C   0  0
   -1.3586   -2.9895    0.0000 C   0  0
   -1.7712   -3.7039    0.0000 C   0  0
   -1.3586   -4.4182    0.0000 C   0  0
   -1.7712   -5.1326    0.0000 C   0  0
   -1.3586   -5.8470    0.0000 C   0  0
   -1.7712   -6.5614    0.0000 C   0  0
   -1.3586   -7.2804    0.0000 C   0  0  2  0  0  0
   -1.7712   -7.9948    0.0000 C   0  0
   -0.5333   -7.2804    0.0000 O   0  0
   -2.5965   -6.5614    0.0000 O   0  0
   -4.4376   -1.5630    0.0000 C   0  0
   -4.8523   -2.2720    0.0000 C   0  0
   -5.6823   -2.2720    0.0000 C   0  0
   -5.9397   -3.0538    0.0000 N   0  0
   -4.6038   -3.0586    0.0000 C   0  0
   -5.2729   -3.5382    0.0000 C   0  0
   -5.1880   -4.3550    0.0000 C   0  0
   -4.4395   -4.6892    0.0000 C   0  0
   -3.7745   -4.2056    0.0000 C   0  0
   -3.8604   -3.3918    0.0000 C   0  0
    0.0930   -0.6977    0.0000 H   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
 11  5  1  0
  1 12  1  0
 12 15  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 11 16  2  0
 12 17  2  0
 13 18  2  0
  6 19  2  0
 10 20  1  1
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 14 27  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  1
 32 36  2  0
  7 37  1  1
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 42  1  0
 41 38  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
  1 47  1  1
M  END

><pIC50 value against TTDS00095>
7.17069622716897

><pIC50 value against TTDR01167>
5.0268721464003

$$$$

  CDK    9/16/09,9:47

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.2527  -22.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2516  -23.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9664  -23.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6828  -23.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6800  -22.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9646  -22.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3929  -22.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1089  -22.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3898  -21.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8218  -22.1258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5378  -22.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2508  -22.1204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5409  -23.3606    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9668  -22.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6797  -22.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5368  -23.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8226  -23.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078  -23.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937  -23.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072  -24.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3992  -22.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859  -22.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701  -22.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9721  -23.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860  -23.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  2  0  0  0  0 
  8 10  1  0  0  0  0 
 19 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.28149831113273

><pIC50 value against TTDR01167>
6.52143350440616

$$$$

  CDK    9/16/09,9:49

 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.4071  -20.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238  -21.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378  -21.0772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381  -20.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238  -19.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300  -20.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440  -19.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688  -19.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808  -20.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661  -21.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425  -21.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665  -19.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925  -20.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972  -19.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232  -20.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279  -19.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539  -20.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586  -19.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454  -18.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805  -20.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853  -19.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112  -20.0658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641  -18.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0324  -20.8912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065  -20.6620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  6  7  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  1  0  0  0  0 
  5  1  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  1  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
  9 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.24949160514865

><pIC50 value against TTDR01167>
8.23210238398191

$$$$

          11280715302D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -3.4958   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1000    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3083   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -1.9417    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.6833   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -1.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2125   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6458   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -1.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0708   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7875   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7500   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5833   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9583   -0.7542    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 17  1  0     0  0
  6  4  2  0     0  0
  7  8  1  0     0  0
  8 10  2  0     0  0
  9  1  1  0     0  0
 10 18  1  0     0  0
 11  7  2  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  9  1  0     0  0
 15  9  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 21  2  0     0  0
 19 12  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
 22 19  1  0     0  0
 23 19  2  0     0  0
 24 13  1  0     0  0
 25  4  1  0     0  0
 26  6  1  0     0  0
 27 25  2  0     0  0
 28 27  1  0     0  0
  6  3  1  0     0  0
  5 16  1  0     0  0
 26 28  2  0     0  0
 20 18  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.27572413039921

><pIC50 value against TTDR01167>
7.27572413039921

$$$$

  CDK    6/4/10,11:42

 42 44  0  0  0  0  0  0  0  0999 V2000
   -4.6074  -11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0367   -8.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994   -9.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1868   -9.9534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424  -10.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -9.8836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085   -9.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -8.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519   -8.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755   -7.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383  -10.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -8.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -7.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -8.5781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990   -7.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -7.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278   -7.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993   -8.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7699   -8.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -8.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901   -7.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112   -7.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095   -6.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -6.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578   -7.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282   -6.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530   -6.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062  -10.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201  -10.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697  -11.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505  -10.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173   -9.3960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -7.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3155  -11.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3028  -12.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821  -12.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740  -12.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533  -12.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299  -11.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451  -12.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243  -12.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163  -12.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 23  1  0  0  0  0 
  3  4  1  0  0  0  0 
 23 24  1  0  0  0  0 
  4 28  1  0  0  0  0 
 24 25  2  0  0  0  0 
 28  5  1  0  0  0  0 
 24 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5 39  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 29  1  0  0  0  0 
  8  9  1  0  0  0  0 
 28 30  2  0  0  0  0 
 29  1  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 15  1  0  0  0  0 
 14  2  1  0  0  0  0 
  5 31  1  1  0  0  0 
  7 11  2  0  0  0  0 
  3 32  1  6  0  0  0 
 15 33  1  1  0  0  0 
  1 34  1  0  0  0  0 
  8 12  1  1  0  0  0 
 34 35  1  0  0  0  0 
 10 13  2  0  0  0  0 
 35 36  1  0  0  0  0 
 14 15  1  0  0  0  0 
 36 37  1  0  0  0  0 
 15 16  1  0  0  0  0 
 37 38  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 38 40  1  0  0  0  0 
 18 14  1  0  0  0  0 
 40 41  1  0  0  0  0 
  2 19  2  0  0  0  0 
 41 42  1  0  0  0  0 
 42 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.95860731484177

><pIC50 value against TTDR01167>
6.55284196865778

$$$$

          08180812482D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
   15.8362   -4.4363    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8350   -5.2622    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5491   -5.6722    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2649   -5.2618    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2621   -4.4327    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5474   -4.0222    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1210   -5.6714    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1203   -6.4949    0.0000 C   0  0  2  0  0  0           0  0  0
   14.4063   -6.9082    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8337   -6.9093    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8331   -7.7329    0.0000 O   0  0  0  0  0  0           0  0  0
   16.5479   -6.4960    0.0000 O   0  0  0  0  0  0           0  0  0
   17.2613   -6.9104    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6969   -6.4937    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9829   -6.9070    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6976   -5.6703    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2694   -6.4926    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5554   -6.9059    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8419   -6.4916    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1278   -6.9048    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4144   -6.4904    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6962   -6.9036    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9910   -6.4893    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6955   -7.7272    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2769   -6.9025    0.0000 O   0  0  0  0  0  0           0  0  0
   17.9712   -4.0175    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6868   -4.4303    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6756   -2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9669   -3.1974    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3959   -3.1901    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3982   -4.0124    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1068   -4.4219    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8177   -4.0059    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8113   -3.1806    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0981   -2.7790    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 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  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 10 12  1  0     0  0
 23 25  1  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 27 31  1  0     0  0
  1  2  2  0     0  0
 30 28  1  0     0  0
  9 14  1  0     0  0
 28 29  2  0     0  0
 29 26  1  0     0  0
  5 26  1  0     0  0
  2  7  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 31 32  2  0     0  0
 14 16  2  0     0  0
 32 33  1  0     0  0
  8  7  1  1     0  0
 33 34  2  0     0  0
 15 17  1  0     0  0
 34 35  1  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52578373592374

><pIC50 value against TTDR01167>
5.93181413825384

$$$$

          03140815512D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
   -3.6712    1.7462    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.9568    2.1587    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2424    1.7462    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9568    2.9837    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4209    1.7509    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0043    1.0386    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2979    0.6279    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5870    0.4546    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7150   -0.0825    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3077   -0.7999    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5172   -0.8060    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7254   -1.5114    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5538   -1.5079    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.9141    1.0587    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2687   -1.0954    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8609   -0.3804    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6859   -0.3804    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2779    0.3346    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1029    0.3391    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.6950    1.0541    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.5237    1.7325    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5284    0.9075    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8161    0.4910    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9454    0.1971    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.7454   -2.0350    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9234   -0.5271    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9253   -1.3521    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6409   -1.7629    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.7704    0.2016    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0123    2.4676    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1873    2.4722    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4288    3.1798    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
  7  9  1  0     0  0
 17 18  1  0     0  0
  3  5  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
 20 14  1  0     0  0
  2  3  1  0     0  0
  1 21  1  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  2  0     0  0
 10 12  1  0     0  0
 22 24  1  0     0  0
  1  2  1  0     0  0
 13 25  1  0     0  0
 12 13  1  0     0  0
 24 26  1  0     0  0
  6  7  1  0     0  0
 26 27  1  0     0  0
  1 14  1  1     0  0
 27 28  2  0     0  0
 25 27  1  0     0  0
  2  4  2  0     0  0
 24 29  1  6     0  0
 13 15  1  1     0  0
  5 30  1  6     0  0
  6  8  2  0     0  0
 30 31  1  0     0  0
 15 16  2  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.79588001734407

><pIC50 value against TTDR01167>
6.05502409158795

$$$$

  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
   -0.3431   -0.7958    0.0000 C   0  0
   -0.3442   -1.6231    0.0000 C   0  0
    0.3706   -2.0360    0.0000 C   0  0
    0.3688   -0.3830    0.0000 C   0  0
    1.8755   -0.5335    0.0000 N   0  0
    1.0842   -0.7921    0.0000 C   0  0
    1.0867   -1.6253    0.0000 C   0  0
    1.8806   -1.8790    0.0000 N   0  0
    2.3659   -1.2017    0.0000 C   0  0
    3.1909   -1.1970    0.0000 C   0  0
    3.6057   -1.9100    0.0000 C   0  0
    4.4299   -1.9057    0.0000 C   0  0
    4.8391   -1.1883    0.0000 C   0  0
    4.4182   -0.4739    0.0000 C   0  0
    3.5953   -0.4817    0.0000 C   0  0
    4.8241    0.2444    0.0000 C   0  0
    5.6490    0.2519    0.0000 C   0  0
    6.0549    0.9702    0.0000 C   0  0
    6.8799    0.9778    0.0000 N   0  0
    5.6359    1.6808    0.0000 O   0  0
    7.2990    0.2671    0.0000 O   0  0
    2.2688   -2.6069    0.0000 C   0  0
    1.8319   -3.3068    0.0000 C   0  0
    1.0098   -3.2758    0.0000 C   0  0
    0.5730   -3.9748    0.0000 C   0  0
    0.9606   -4.7041    0.0000 N   0  0
    1.7895   -4.7301    0.0000 C   0  0
    2.2226   -4.0304    0.0000 C   0  0
  3  7  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  6  4  2  0
 14 16  1  0
  5  6  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  2  0
 18 20  2  0
  4  1  1  0
 19 21  1  0
  9 10  1  0
  8 22  1  0
  6  7  1  0
 22 23  1  0
 10 11  2  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
 28 23  1  0
M  END

><pIC50 value against TTDS00095>
6.79588001734407

><pIC50 value against TTDR01167>
6.69897000433602

$$$$

  CDK    9/16/09,9:47

 27 28  0  0  0  0  0  0  0  0999 V2000
   -0.8575   -5.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -5.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   -6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726   -5.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -5.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -4.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826   -4.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   -5.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -3.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115   -4.6899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276   -5.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405   -4.6845    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307   -5.9247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565   -5.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   -5.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   -6.3534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917   -6.7583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649   -7.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825   -5.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019   -6.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -5.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -5.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4174   -5.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233   -6.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -6.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282   -5.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1209   -4.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  7  9  2  0  0  0  0 
 16 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  1  0  0  0  0 
  8 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 23 26  1  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.64397414280688

><pIC50 value against TTDR01167>
6.61083391563547

$$$$

  CDK    9/16/09,9:55

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.2539   -2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372   -3.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273   -4.2197    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705   -3.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0779   -2.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175   -4.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061   -3.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -5.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880   -3.3423    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -3.0449    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -4.4727    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0805   -4.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1704   -4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9725   -5.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3827   -4.3889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8342   -3.7795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3060   -5.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191   -6.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1538   -7.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9753   -7.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4609   -6.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1234   -5.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  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 12  2  0  0  0  0 
  6  8  2  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 14 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.52724355068279

><pIC50 value against TTDR01167>
6.48148606012211

$$$$

  CDK    9/16/09,9:47

 28 29  0  0  0  0  0  0  0  0999 V2000
   19.0462   -7.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0492   -8.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7567   -8.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4701   -8.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4714   -7.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7549   -7.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1894   -7.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9065   -7.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1822   -6.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9110   -8.4403    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.6197   -8.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3295   -8.4391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.6187   -9.6779    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.3289   -7.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0372   -7.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3306   -7.2034    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6111   -6.7805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6214   -5.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3324   -5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3353   -4.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6189   -4.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9123   -4.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9100   -5.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6122   -3.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8973   -3.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7535   -6.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9046   -7.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8956   -7.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  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 
  8 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  5  6  2  0  0  0  0 
 21 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 16 26  2  0  0  0  0 
 11 13  2  0  0  0  0 
 16 27  2  0  0  0  0 
  1  2  2  0  0  0  0 
 17 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.27327279097343

><pIC50 value against TTDR01167>
5.6903698325741

$$$$

          11280715302D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    0.5792    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7917    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2500   -0.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0375    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958    0.3208    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9667    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10 15  1  0     0  0
 11 10  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15 13  2  0     0  0
 16 12  1  0     0  0
 17  8  1  0     0  0
 18  8  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
 22 20  1  0     0  0
 10 16  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.30102999566398

><pIC50 value against TTDR01167>
5.30102999566398

$$$$

  CDK    9/16/09,9:45

 30 32  0  0  0  0  0  0  0  0999 V2000
   -5.1378   -0.6657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449   -0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0952    0.6662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6031    0.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961    0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    0.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    2.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    2.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    2.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485    0.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823    1.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237    2.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    1.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    1.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545    2.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850    2.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3239    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7518    2.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9800    2.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776    3.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3470    2.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0 
 13 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 14 16  1  0  0  0  0 
  3  4  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  1  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  3  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
  4 25  1  0  0  0  0 
  9 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  6  7  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.1518108830086

><pIC50 value against TTDR01167>
8.45593195564972

$$$$

  CDK    9/16/09,9:59

 27 27  0  0  0  0  0  0  0  0999 V2000
   -1.8681   -8.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693   -9.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -9.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -9.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409   -8.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -7.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827   -8.1126    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546  -10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403  -11.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405  -11.8279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550  -12.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743  -10.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887  -11.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -9.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032  -10.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176  -11.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322  -10.5912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542  -10.5875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667  -11.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816  -10.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956  -11.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8106  -10.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5245  -11.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116   -9.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5236  -11.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395  -10.5918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 16  1  0  0  0  0 
  1  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 24 26  2  0  0  0  0 
 10 13  1  0  0  0  0 
 24 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.48148606012211

><pIC50 value against TTDR01167>
6.48148606012211

$$$$

  CDK    9/16/09,10:4

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.2520   -5.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9685   -5.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9751   -6.2735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785   -5.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3994   -5.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1094   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8258   -5.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5358   -5.0144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2524   -5.4190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9617   -5.8336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6662   -4.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8498   -6.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -6.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -6.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717   -7.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883   -7.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948   -8.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -9.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877   -9.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048  -10.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219   -9.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119   -9.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597   -4.2196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -5.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -4.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544   -4.0501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168   -4.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370   -4.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137   -3.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -4.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540   -5.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -5.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145   -3.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2  3  1  6  0  0  0 
 20 21  1  0  0  0  0 
  9 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  1 23  2  0  0  0  0 
  5  6  1  0  0  0  0 
  9 12  2  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  2  0  0  0  0 
 24  1  1  0  0  0  0 
  1  2  1  0  0  0  0 
  3 13  1  0  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 14  2  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 15  1  0  0  0  0 
 29 30  2  0  0  0  0 
  7  8  1  0  0  0  0 
 30 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
 25 27  1  0  0  0  0 
 26 33  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.36653154442041

><pIC50 value against TTDR01167>
5.69897000433602

$$$$

          11280715302D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -3.3333   -2.5375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7250   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -0.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2417    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542    0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1000    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708    0.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6667   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9833   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7458   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1875   -1.3000    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  8  2  0     0  0
  5 12  1  0     0  0
  6  7  1  0     0  0
  7  9  2  0     0  0
  8  1  1  0     0  0
  9 15  1  0     0  0
 10  5  1  0     0  0
 11  2  1  0     0  0
 12 11  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 19  1  0     0  0
 16  5  1  0     0  0
 17 10  1  0     0  0
 18 20  1  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 14  1  0     0  0
 23  4  1  0     0  0
 24  8  1  0     0  0
 25 16  1  0     0  0
 26 16  1  0     0  0
 27 28  1  0     0  0
 28 24  2  0     0  0
  2  4  1  0     0  0
 23 27  2  0     0  0
 15 18  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.63827216398241

><pIC50 value against TTDR01167>
7.63827216398241

$$$$

          11280715432D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
   -1.5708   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875    0.2833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1375    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4292    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0000   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667    0.7208    0.0000 S   0  0  0  0  0  0           0  0  0
    4.8542    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0000   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4333   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4333   -0.9625    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  1  2  0     0  0
  5  2  2  0     0  0
  6 11  1  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11 15  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 14  1  0     0  0
 18 13  1  0     0  0
 19 12  2  0     0  0
 20 18  2  0     0  0
 20 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDR01167>
5.52287874528034

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
    7.3911   -8.6046    0.0000 C   0  0
    6.5682   -8.5860    0.0000 C   0  0  1  0  0  0
    6.1384   -9.2860    0.0000 C   0  0
    6.5295  -10.0128    0.0000 C   0  0
    7.3551  -10.0352    0.0000 C   0  0
    7.7897   -9.3308    0.0000 N   0  0
    8.6144   -9.3518    0.0000 C   0  0
    9.0086  -10.0765    0.0000 C   0  0
    9.0450   -8.6481    0.0000 C   0  0
    6.1729   -7.8620    0.0000 N   0  0
    6.1671   -6.5169    0.0000 N   0  0
    5.3758   -6.7754    0.0000 C   0  0
    5.3784   -7.6086    0.0000 C   0  0
    6.6575   -7.1851    0.0000 C   0  0
    7.4825   -7.1804    0.0000 C   0  0
    7.8973   -7.8934    0.0000 C   0  0
    8.7215   -7.8891    0.0000 C   0  0
    9.1308   -7.1717    0.0000 C   0  0
    8.7098   -6.4573    0.0000 C   0  0
    7.8869   -6.4651    0.0000 C   0  0
    9.1157   -5.7390    0.0000 C   0  0
    9.9407   -5.7314    0.0000 C   0  0
   10.3466   -5.0132    0.0000 C   0  0
   11.1715   -5.0056    0.0000 N   0  0
    9.9275   -4.3025    0.0000 O   0  0
   11.5906   -5.7162    0.0000 O   0  0
    4.6724   -6.3445    0.0000 C   0  0
    4.6914   -5.5191    0.0000 C   0  0
    3.9887   -5.0882    0.0000 C   0  0
    3.2628   -5.4820    0.0000 C   0  0
    3.2481   -6.3107    0.0000 C   0  0
    3.9471   -6.7382    0.0000 C   0  0
    4.7130   -8.0964    0.0000 C   0  0
  7  8  1  0
 16 17  1  0
  1  6  1  0
 17 18  2  0
  7  9  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
 12 13  2  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
  2  1  1  0
 23 25  2  0
 11 12  1  0
 24 26  1  0
 13 10  1  0
 12 27  1  0
 10 14  1  0
 27 28  2  0
 14 11  2  0
 28 29  1  0
  6  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 15 16  2  0
 13 33  1  0
  2 10  1  1
M  END

><pIC50 value against TTDS00095>
8.30102999566398

><pIC50 value against TTDR01167>
7.10237290870956

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -6.1417   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.3417   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4083   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5333   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7167   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7792   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    1.6083    0.0000 O   0  0  0  0  0  0           0  0  0
   -7.5542   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    0.3750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6458    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.6167   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.9917   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5000   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
   -8.0542    0.1500    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.0708   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0708    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9583   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7875   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 13  1  0     0  0
  9  2  1  0     0  0
 10  6  2  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13 19  1  0     0  0
 14 15  1  0     0  0
 15 11  2  0     0  0
 16 26  1  0     0  0
 17 14  1  0     0  0
 18 25  1  0     0  0
 19 23  2  0     0  0
 20 22  1  0     0  0
 21 12  1  0     0  0
 22 18  2  0     0  0
 23 18  1  0     0  0
 24  4  1  0     0  0
 25 16  1  0     0  0
 26 24  1  0     0  0
  4  2  1  0     0  0
  9 14  2  0     0  0
 20 13  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.85387196432176

><pIC50 value against TTDR01167>
7.85387196432176

$$$$

          11280715322D 1   1.00000     0.00000     0

 45 48  0     1  0            999 V2000
    6.2667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3750    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0667    0.1583    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4792    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6292   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4292   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -0.3250    0.0000 C   0  0  3  0  0  0           0  0  0
   13.9625   -2.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7292   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9292    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5417   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -0.1250    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 17  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  4  1  0     0  0
 14 17  1  6     0  0
 18 10  1  0     0  0
 19  1  2  0     0  0
 20  6  2  0     0  0
 21 34  1  0     0  0
 22  9  2  0     0  0
 23 12  2  0     0  0
 24 21  2  0     0  0
 25  5  1  0     0  0
  7 26  1  6     0  0
 27 21  1  0     0  0
 28  2  1  0     0  0
 29 27  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 13 32  1  1     0  0
 18 33  1  6     0  0
 34 38  1  0     0  0
 35 26  1  0     0  0
 36 26  1  0     0  0
 37 25  1  0     0  0
 38 41  1  0     0  0
 39 33  1  0     0  0
 40 28  1  0     0  0
 41 39  1  0     0  0
 42 31  2  0     0  0
 43 42  1  0     0  0
 44 40  1  0     0  0
 45 35  1  0     0  0
 44 32  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 43 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
9.69897000433602

><pIC50 value against TTDR01167>
9.69897000433602

$$$$

  SciTegic01161211262D

 33 36  0  0  0  0            999 V2000
    6.0964   -1.0148    0.0000 N   0  0
    6.1010    0.3303    0.0000 N   0  0
    5.3078    0.0779    0.0000 C   0  0
    5.3039   -0.7554    0.0000 C   0  0
    6.5863   -0.3416    0.0000 C   0  0
    7.4113   -0.3433    0.0000 C   0  0
    7.8205   -1.0595    0.0000 C   0  0
    8.6448   -1.0615    0.0000 C   0  0
    9.0595   -0.3473    0.0000 C   0  0
    8.6441    0.3704    0.0000 C   0  0
    7.8212    0.3689    0.0000 C   0  0
    9.0555    1.0855    0.0000 C   0  0
    9.8805    1.0867    0.0000 C   0  0
   10.2919    1.8018    0.0000 C   0  0
   11.1169    1.8031    0.0000 N   0  0
    9.8783    2.5157    0.0000 O   0  0
   11.5305    1.0892    0.0000 O   0  0
    4.6076    0.5142    0.0000 C   0  0
    4.5900   -1.1696    0.0000 C   0  0
    6.4862   -1.7419    0.0000 C   0  0  2  0  0  0
    4.6354    1.3387    0.0000 C   0  0
    5.3641    1.7217    0.0000 C   0  0
    5.3923    2.5455    0.0000 C   0  0
    4.6916    2.9827    0.0000 C   0  0
    3.9611    2.5902    0.0000 C   0  0
    3.9365    1.7677    0.0000 C   0  0
    6.0506   -2.4433    0.0000 C   0  0
    6.4369   -3.1681    0.0000 C   0  0
    7.2616   -3.1983    0.0000 C   0  0
    7.6985   -2.4975    0.0000 N   0  0
    7.3108   -1.7664    0.0000 C   0  0
    8.5230   -2.5264    0.0000 C   0  0
    8.9103   -3.2548    0.0000 C   0  0
 14 16  2  0
  7  8  1  0
 15 17  1  0
  4  1  1  0
  3 18  1  0
  8  9  2  0
  4 19  1  0
  1  5  1  0
 20  1  1  1
  9 10  1  0
 18 21  1  0
  5  2  2  0
 21 22  2  0
 10 11  2  0
 22 23  1  0
 11  6  1  0
 23 24  2  0
 24 25  1  0
 10 12  1  0
 25 26  2  0
 26 21  1  0
 20 27  1  0
  5  6  1  0
 12 13  2  0
  3  4  2  0
 13 14  1  0
  6  7  2  0
 20 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 14 15  1  0
 30 32  1  0
  2  3  1  0
 32 33  1  0
M  END

><pIC50 value against TTDS00095>
8

><pIC50 value against TTDR01167>
7

$$$$

          01220811372D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    9.5969  -20.0563    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3118  -20.4682    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0266  -19.2284    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0266  -20.0563    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7415  -20.4682    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4605  -20.0563    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4605  -19.2284    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7415  -18.8164    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7415  -21.2963    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1754  -20.4682    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8902  -20.0563    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6051  -20.4682    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3182  -20.0557    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0321  -20.4670    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3175  -19.2319    0.0000 O   0  0  0  0  0  0           0  0  0
   16.7452  -20.0545    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8838  -20.4688    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1699  -20.0576    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1742  -19.2349    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4612  -18.8236    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7471  -19.2362    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7505  -20.0643    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4640  -20.4718    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  2  4  1  0     0  0
 12 13  1  0     0  0
  1  2  1  0     0  0
 13 14  1  0     0  0
  3  4  1  0     0  0
 13 15  2  0     0  0
  3  8  1  0     0  0
 14 16  1  0     0  0
  4  5  1  0     0  0
  1 17  1  0     0  0
  5  6  1  0     0  0
 17 18  1  0     0  0
  6  7  2  0     0  0
 18 19  2  0     0  0
  7  8  1  0     0  0
 19 20  1  0     0  0
  5  9  2  0     0  0
 20 21  2  0     0  0
  6 10  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.49349496759513

><pIC50 value against TTDR01167>
5.49349496759513

$$$$

  CDK    9/16/09,10:8

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.7196   -4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051   -3.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -3.6897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -4.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094   -4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239   -3.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -3.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818   -3.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963   -4.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818   -2.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108   -3.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622   -3.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761   -4.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766   -4.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -5.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -4.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905   -5.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0045   -4.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7119   -5.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7124   -6.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9933   -6.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880   -6.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3 14  1  0  0  0  0 
  1  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  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 
  2  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10 12  2  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.48148606012211

><pIC50 value against TTDR01167>
8.30102999566398

$$$$

          11280715152D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
   -1.8708   -1.2917    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5833   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.0875   -0.4917    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.3000   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8833    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1625   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6750    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2667   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2750   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9875   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9500   -3.3167    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.4708    0.8875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8417   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0500    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -4.9125    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  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  2  2  0     0  0
  9  3  2  0     0  0
  4 10  1  6     0  0
 11 20  1  0     0  0
  5 12  1  1     0  0
 13  7  2  0     0  0
 14 11  2  0     0  0
 15  7  1  0     0  0
 16 11  1  0     0  0
 17 16  1  0     0  0
 18 10  1  0     0  0
 19 12  1  0     0  0
 20 24  1  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23 18  1  0     0  0
 24 28  1  0     0  0
 25 21  1  0     0  0
 26 19  1  0     0  0
 27 19  1  0     0  0
 28 25  1  0     0  0
 29 23  1  0     0  0
 30 22  1  0     0  0
 31 29  1  0     0  0
  5  6  1  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.19382002601611

><pIC50 value against TTDR01167>
6.19382002601611

$$$$

  SciTegic12011114592D

 30 30  0  0  0  0            999 V2000
   -1.4348   -3.0958    0.0000 C   0  0
   -1.4359   -3.9232    0.0000 C   0  0
   -0.7211   -4.3360    0.0000 C   0  0
   -0.0047   -3.9227    0.0000 C   0  0
   -0.0075   -3.0922    0.0000 C   0  0
   -0.7229   -2.6830    0.0000 C   0  0
    0.7054   -2.6770    0.0000 C   0  0
    1.4214   -3.0868    0.0000 C   0  0
    2.1343   -2.6716    0.0000 C   0  0
    2.8503   -3.0814    0.0000 N   0  0
    2.1312   -1.8466    0.0000 O   0  0
    3.5633   -2.6662    0.0000 O   0  0
    0.7105   -4.3341    0.0000 O   0  0
   -0.7213   -5.1610    0.0000 C   0  0
   -1.4359   -5.5734    0.0000 C   0  0
   -1.4361   -6.3984    0.0000 C   0  0
   -2.1507   -6.8107    0.0000 C   0  0
   -0.7217   -6.8110    0.0000 C   0  0
   -2.1507   -4.3351    0.0000 O   0  0
   -2.8649   -3.9220    0.0000 C   0  0
   -3.5797   -4.3340    0.0000 C   0  0
   -4.2938   -3.9209    0.0000 C   0  0
   -5.0086   -4.3328    0.0000 C   0  0
   -5.7227   -3.9198    0.0000 C   0  0
   -6.4458   -4.3317    0.0000 C   0  0
   -7.1566   -3.9186    0.0000 C   0  0
   -7.8669   -4.3306    0.0000 C   0  0
   -8.5860   -3.9175    0.0000 N   0  0
   -7.8745   -5.1556    0.0000 O   0  0
   -8.5867   -3.0925    0.0000 O   0  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 16 18  1  0
  8  9  1  0
  2 19  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
  9 11  2  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
  4 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  1  0
  3 14  1  0
 27 29  2  0
  5  7  1  0
 28 30  1  0
M  END

><pIC50 value against TTDS00095>
7.38237070224216

><pIC50 value against TTDR01167>
7.84893674664625

$$$$

  SciTegic01161211252D

 27 30  0  0  0  0            999 V2000
   13.8854   -9.1662    0.0000 N   0  0
   11.6611   -8.0833    0.0000 C   0  0
   11.6599   -8.9107    0.0000 C   0  0
   12.3747   -9.3235    0.0000 C   0  0
   12.3729   -7.6705    0.0000 C   0  0
   13.8796   -7.8210    0.0000 N   0  0
   13.0883   -8.0797    0.0000 C   0  0
   13.0909   -8.9128    0.0000 C   0  0
   14.3700   -8.4892    0.0000 C   0  0
   15.1950   -8.4846    0.0000 C   0  0
   15.6098   -9.1976    0.0000 C   0  0
   16.4340   -9.1932    0.0000 C   0  0
   16.8433   -8.4759    0.0000 C   0  0
   16.4223   -7.7614    0.0000 C   0  0
   15.5994   -7.7693    0.0000 C   0  0
   16.8282   -7.0432    0.0000 C   0  0
   17.6532   -7.0356    0.0000 C   0  0
   18.0591   -6.3174    0.0000 C   0  0
   18.8840   -6.3098    0.0000 N   0  0
   17.6400   -5.6067    0.0000 O   0  0
   19.3031   -7.0204    0.0000 O   0  0
   14.2812   -9.8900    0.0000 C   0  0  1  0  0  0
   13.8535  -10.5934    0.0000 C   0  0
   14.2459  -11.3150    0.0000 C   0  0
   15.0709  -11.3384    0.0000 C   0  0
   15.5020  -10.6339    0.0000 N   0  0
   15.1081   -9.9060    0.0000 C   0  0
 12 13  2  0
  3  4  1  0
 13 14  1  0
  4  8  2  0
 14 15  2  0
 15 10  1  0
  2  3  2  0
 14 16  1  0
  6  7  1  0
 16 17  2  0
  8  1  1  0
 17 18  1  0
  1  9  1  0
 18 19  1  0
  9  6  2  0
 18 20  2  0
  7  5  2  0
 19 21  1  0
  9 10  1  0
 22  1  1  6
 22 23  1  0
  5  2  1  0
 10 11  2  0
  7  8  1  0
 11 12  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END

><pIC50 value against TTDS00095>
7.92081875395237

><pIC50 value against TTDR01167>
7.60205999132796

$$$$

  CDK    6/4/10,11:42

 41 43  0  0  0  0  0  0  0  0999 V2000
    5.8022   -2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102   -1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2228   -1.5692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2672   -2.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4133   -1.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2011   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1623   -0.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576   -0.2952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1341    0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8713   -1.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7842    0.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6126    1.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0080   -0.1939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106    0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8000    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817    0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397   -0.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6014    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9997    0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8208    0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2191    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0401    1.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4674    0.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4378    2.3173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2626    2.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5034   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895   -1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0398   -3.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591   -2.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923   -1.0118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048    1.2674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -3.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067   -4.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8275   -4.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356   -4.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2563   -4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9056   -2.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9644   -3.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8765   -3.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 19  2  0  0  0  0 
 12 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 23  1  0  0  0  0 
  3  4  1  0  0  0  0 
 23 24  1  0  0  0  0 
  4 28  1  0  0  0  0 
 24 25  2  0  0  0  0 
 28  5  1  0  0  0  0 
 24 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5 39  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 29  1  0  0  0  0 
  8  9  1  0  0  0  0 
 28 30  2  0  0  0  0 
 29  1  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 15  1  0  0  0  0 
 14  2  1  0  0  0  0 
  5 31  1  1  0  0  0 
  7 11  2  0  0  0  0 
  3 32  1  6  0  0  0 
 15 33  1  1  0  0  0 
  1 34  1  0  0  0  0 
  8 12  1  1  0  0  0 
 34 35  1  0  0  0  0 
 10 13  2  0  0  0  0 
 35 36  1  0  0  0  0 
 14 15  1  0  0  0  0 
 36 37  1  0  0  0  0 
 15 16  1  0  0  0  0 
 37 38  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 38 40  1  0  0  0  0 
 18 14  1  0  0  0  0 
 40 41  1  0  0  0  0 
 39 41  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.04095860767891

><pIC50 value against TTDR01167>
6.38721614328026

$$$$

  SciTegic02271217242D

 20 20  0  0  0  0            999 V2000
   11.1355   -5.1899    0.0000 C   0  0
   10.4216   -4.7849    0.0000 N   0  0
   16.1459   -4.7641    0.0000 C   0  0
   11.1438   -6.0166    0.0000 O   0  0
   16.1459   -3.9373    0.0000 O   0  0
   16.8682   -5.1774    0.0000 N   0  0
    9.7076   -5.1983    0.0000 C   0  0
   17.5822   -4.7598    0.0000 O   0  0
   11.8495   -4.7766    0.0000 C   0  0
   15.4319   -5.1774    0.0000 C   0  0
    8.9936   -4.7891    0.0000 C   0  0
    9.7076   -6.0292    0.0000 C   0  0
   14.7179   -4.7641    0.0000 C   0  0
   12.5718   -5.1899    0.0000 C   0  0
   13.2858   -4.7766    0.0000 C   0  0
   14.0040   -5.1857    0.0000 C   0  0
    8.2796   -5.2025    0.0000 C   0  0
    8.9936   -6.4425    0.0000 C   0  0
    8.2754   -6.0292    0.0000 C   0  0
    7.5587   -6.4411    0.0000 F   0  0
  2  1  1  0
  3 10  1  0
  4  1  2  0
  5  3  2  0
  6  3  1  0
  7  2  1  0
  8  6  1  0
  9  1  1  0
 10 13  1  0
 11  7  2  0
 12  7  1  0
 13 16  1  0
 14  9  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 12  2  0
 19 18  1  0
 19 17  2  0
 19 20  1  0
M  ISO  1  20  19
M  END

><pIC50 value against TTDS00095>
8.04575749056067

><pIC50 value against TTDR01167>
7.29929628285498

$$$$

  SciTegic10121214202D

 50 53  0  0  0  0            999 V2000
    8.9750   -0.2833    0.0000 C   0  0
    8.9750   -1.1083    0.0000 C   0  0
    9.6870   -1.5167    0.0000 C   0  0
   10.3990   -1.1083    0.0000 C   0  0  1  0  0  0
   10.3990   -0.2833    0.0000 N   0  0
    9.6870    0.1333    0.0000 C   0  0
   10.3917    0.5417    0.0000 C   0  0
   11.1024    0.9605    0.0000 C   0  0  1  0  0  0
    9.6735    0.9478    0.0000 O   0  0
   11.1129   -1.5219    0.0000 C   0  0
   11.1117   -2.3469    0.0000 O   0  0
   11.8280   -1.1104    0.0000 N   0  0
   12.5418   -1.5239    0.0000 C   0  0  2  0  0  0
   13.2569   -1.1125    0.0000 C   0  0
   13.9708   -1.5260    0.0000 O   0  0
   11.8206    0.5544    0.0000 N   0  0
   12.5313    0.9733    0.0000 C   0  0
   13.2494    0.5672    0.0000 C   0  0  1  0  0  0
   12.5239    1.7983    0.0000 O   0  0
   13.2568   -0.2578    0.0000 N   0  0
   13.9919    0.9261    0.0000 C   0  0
   14.6742    0.4624    0.0000 C   0  0
   14.7038   -0.3584    0.0000 C   0  0
   15.4961   -0.5885    0.0000 N   0  0
   15.4540    0.7457    0.0000 C   0  0
   15.9591    0.0938    0.0000 C   0  0
   16.7742    0.2060    0.0000 C   0  0
   17.0854    0.9695    0.0000 C   0  0
   16.5752    1.6215    0.0000 C   0  0
   15.7618    1.5060    0.0000 C   0  0
   12.5407   -2.3489    0.0000 C   0  0
   13.2545   -2.7625    0.0000 C   0  0
   13.9696   -2.3510    0.0000 C   0  0
   14.6835   -2.7646    0.0000 C   0  0
   15.3985   -2.3531    0.0000 C   0  0
   16.1124   -2.7666    0.0000 C   0  0
   16.8275   -2.3552    0.0000 C   0  0
   17.5413   -2.7687    0.0000 C   0  0
   16.1112   -3.5916    0.0000 O   0  0
   11.0951    1.7855    0.0000 C   0  0  1  0  0  0
   15.7758   -1.3646    0.0000 O   0  0
   16.5878   -1.5104    0.0000 C   0  0
   11.8058    2.2044    0.0000 C   0  0
   10.3769    2.1916    0.0000 C   0  0
   10.3696    3.0166    0.0000 C   0  0
   10.3917   -1.9333    0.0000 H   0  0
   11.1559    0.1320    0.0000 H   0  0
   12.0567   -2.4231    0.0000 H   0  0
   12.5933    0.1089    0.0000 H   0  0
   12.1265    1.4287    0.0000 H   0  0
 22 23  2  0
 10 11  2  0
  4  5  1  0
 23 24  1  0
 24 26  1  0
 25 22  1  0
 10 12  1  0
  5  6  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  5  7  1  0
 29 30  2  0
 30 25  1  0
 14 15  2  0
 13 31  1  6
 14 20  1  0
 31 32  1  0
  1  2  1  0
 32 33  1  0
  8 16  1  0
 33 34  1  0
  7  8  1  0
 34 35  1  0
 16 17  1  0
 35 36  1  0
  1  6  1  0
 36 37  1  0
 17 18  1  0
 37 38  1  0
  7  9  2  0
 36 39  2  0
 17 19  2  0
  8 40  1  1
  2  3  1  0
 24 41  1  0
 18 20  1  0
 41 42  1  0
  4 10  1  0
 40 43  1  6
 18 21  1  1
 40 44  1  0
  4  3  1  0
 44 45  1  0
 21 22  1  0
  4 46  1  6
  8 47  1  1
 13 48  1  1
 18 49  1  1
 40 50  1  1
M  END

><pIC50 value against TTDS00095>
10.397940008672

><pIC50 value against TTDR01167>
9

$$$$

          11280715202D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9958   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9958   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  3  1  0     0  0
  8 15  1  0     0  0
  9 10  2  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15 17  1  0     0  0
 16 11  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 16  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 20  1  0     0  0
  9  3  1  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.1249387366083

><pIC50 value against TTDR01167>
7.1249387366083

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    2.5655   -1.0984    0.0000 N   0  0
    5.4129   -1.0818    0.0000 C   0  0
    6.5693   -1.7532    0.0000 N   0  0
    1.8568   -3.9665    0.0000 C   0  0
    3.9954   -2.7023    0.0000 N   0  0
    3.2618   -0.6963    0.0000 C   0  0
    2.5655   -3.4939    0.0000 N   0  0
    1.1357   -2.7272    0.0000 N   0  0
    5.7487   -1.8320    0.0000 C   0  0
    1.1233   -1.1233    0.0000 C   0  0
    3.9954   -3.5603    0.0000 C   0  0
    1.8402   -0.7005    0.0000 C   0  0  2  0  0  0
    3.9831   -1.0984    0.0000 C   0  0  2  0  0  0
    6.7309   -0.9367    0.0000 C   0  0
    6.0222   -0.5264    0.0000 C   0  0
    1.1357   -3.5603    0.0000 C   0  0  2  0  0  0
    1.1357   -1.9190    0.0000 C   0  0
    4.6918   -0.6756    0.0000 C   0  0
    3.2743   -3.9665    0.0000 C   0  0  2  0  0  0
    1.8444   -4.7871    0.0000 O   0  0
    0.4021   -0.7129    0.0000 O   0  0
    3.2494    0.1368    0.0000 O   0  0
    4.7042   -3.9665    0.0000 O   0  0
    6.8179   -5.1849    0.0000 C   0  0
    6.8137   -5.9848    0.0000 O   0  0
    7.1164   -2.3624    0.0000 O   0  0
    1.8278    0.1244    0.0000 C   0  0  2  0  0  0
    6.1216   -4.7871    0.0000 C   0  0
    0.4228   -2.3044    0.0000 C   0  0
    6.1216   -3.9831    0.0000 O   0  0
    7.4521   -0.5264    0.0000 C   0  0
    6.0222    0.3067    0.0000 C   0  0
    0.4228   -3.9458    0.0000 C   0  0
    3.2743   -4.7871    0.0000 C   0  0
    7.5143   -4.7788    0.0000 C   0  0
    1.1066    0.5304    0.0000 C   0  0
    5.4129   -5.2015    0.0000 C   0  0
    2.5407    0.5429    0.0000 C   0  0
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    3.9831   -5.2015    0.0000 C   0  0
    4.7042   -4.7871    0.0000 C   0  0
   -0.2860   -2.7272    0.0000 C   0  0
    8.2188   -5.1849    0.0000 C   0  0
    6.7309    0.7087    0.0000 C   0  0
    7.4521    0.3067    0.0000 C   0  0
    1.0984    1.3511    0.0000 C   0  0
   -0.2860   -3.5603    0.0000 C   0  0
    2.5157   -0.2270    0.0000 H   0  0
    4.0275   -0.2746    0.0000 H   0  0
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    3.9640   -4.4192    0.0000 H   0  0
    1.8203    0.9494    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 28  1  0
 25 24  2  0
 26  3  1  0
 12 27  1  6
 28 37  1  0
 29  8  1  0
 30 28  1  0
 31 14  2  0
 32 15  2  0
 16 33  1  1
 19 34  1  6
 35 24  1  0
 36 27  1  0
 37 41  1  0
 27 38  1  6
 39 26  1  0
 40 34  1  0
 41 40  1  0
 42 29  1  0
 43 35  1  0
 44 32  1  0
 45 44  2  0
 46 36  1  0
 47 42  1  0
 14  3  1  0
  4  7  1  0
 33 47  1  0
 45 31  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 27 52  1  1
M  END

><pIC50 value against TTDS00095>
7.4089353929735

><pIC50 value against TTDR01167>
7.4089353929735

$$$$

  CDK    9/16/09,9:55

 22 24  0  0  0  0  0  0  0  0999 V2000
   12.6757  -21.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4590  -22.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1490  -23.1100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7923  -22.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4997  -21.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7393  -23.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0279  -22.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330  -23.8912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3099  -22.2326    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4436  -21.9352    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6161  -23.3630    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5022  -23.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5926  -23.8230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947  -23.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8048  -23.2837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2563  -22.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7300  -24.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2410  -25.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5758  -26.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3972  -26.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8828  -25.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5453  -24.8283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  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 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.55284196865778

><pIC50 value against TTDR01167>
6.30102999566398

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -2.8875   -3.1750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1583   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4708   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667    1.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -0.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8167   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -1.4500    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3250   -1.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5375   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042    0.2208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9083   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5375   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3083   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3708   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7500   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  7  2  0     0  0
  5  6  1  0     0  0
  6  8  2  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9 15  1  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14 18  2  0     0  0
 15 16  1  0     0  0
 16 20  1  0     0  0
 17 12  2  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20 21  1  0     0  0
 21  3  1  0     0  0
 22  4  1  0     0  0
 23  7  1  0     0  0
 24 15  1  0     0  0
 25 26  1  0     0  0
 26 23  2  0     0  0
  3  4  1  0     0  0
 22 25  2  0     0  0
 17 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.63827216398241

><pIC50 value against TTDR01167>
7.63827216398241

$$$$

  CDK    9/16/09,9:57

 30 33  0  0  0  0  0  0  0  0999 V2000
   22.1738   -8.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9405   -9.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6409   -9.4740    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.3070   -8.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0182   -8.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0161   -9.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0162  -10.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7302   -8.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4405   -8.5301    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.1465   -9.6626    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3132   -8.2392    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2213   -9.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5103   -8.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2149  -10.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5200   -8.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8130   -7.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0933   -8.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0849   -8.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7963   -9.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3808   -7.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3039   -6.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4993   -6.7357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0787   -7.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6235   -8.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2620   -7.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7854   -6.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9650   -6.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6203   -7.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1020   -8.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9207   -8.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0 
  2  3  1  0  0  0  0 
  6  8  1  0  0  0  0 
  3  4  1  0  0  0  0 
  8  9  1  0  0  0  0 
 13 19  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  5  2  0  0  0  0 
  8 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
  8 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 12  1  0  0  0  0 
  4  6  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 12 14  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 15  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
 23 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.88605664769316

><pIC50 value against TTDR01167>
6.79588001734407

$$$$

  CDK    9/16/09,9:44

 23 24  0  0  0  0  0  0  0  0999 V2000
   14.6572   -6.0224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4822   -6.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7371   -5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0697   -4.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4023   -5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9691   -6.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6335   -7.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7896   -6.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6148   -4.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0018   -5.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4422   -4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2226   -3.3778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2436   -3.9822    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6418   -4.3781    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1184   -8.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7829   -8.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9630   -8.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6274   -9.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1125  -10.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9369  -10.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2688   -9.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7780  -11.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9576  -11.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  2  3  2  0  0  0  0 
 11 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 15  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  1  0  0  0  0 
  2  6  1  0  0  0  0 
 16 17  2  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9 10  2  0  0  0  0 
 19 20  1  0  0  0  0 
  5  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 19 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.67778070526608

><pIC50 value against TTDR01167>
6.61978875828839

$$$$

          11280715202D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.5708    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -0.7792    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5708    1.7083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2750   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.1333   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4125   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  2  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  7  1  0     0  0
  9  6  2  0     0  0
 10  1  1  0     0  0
 11 15  1  0     0  0
 12  4  1  0     0  0
 13  4  1  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 19  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
  3  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.21467016498923

><pIC50 value against TTDR01167>
6.21467016498923

$$$$

          11280715292D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -3.3958   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6625   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7875   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6000   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    2.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9625    1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    0.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6750    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3875   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8708    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2500   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  7  2  0     0  0
  5  6  1  0     0  0
  6  8  2  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 14  2  0     0  0
 12 23  1  0     0  0
 13 21  1  0     0  0
 14 18  1  0     0  0
 15 17  2  0     0  0
 16 10  1  0     0  0
 17 13  1  0     0  0
 18 13  2  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21 12  1  0     0  0
 22  7  1  0     0  0
 23 19  1  0     0  0
 24 25  1  0     0  0
 25 22  2  0     0  0
  3  4  1  0     0  0
 20 24  2  0     0  0
 15 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDR01167>
7.20065945054642

$$$$

          11280715152D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
   -1.8708   -1.2917    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5833   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3000   -1.2917    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.0875   -0.4917    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1583   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.4458   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8833    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1625   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6750    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2667   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2750   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1000   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4708    0.8875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8417   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8875   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8208   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3208   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0500    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -4.9917    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  1  0     0  0
  7  6  1  0     0  0
  8  2  2  0     0  0
  9  3  2  0     0  0
  6 10  1  6     0  0
  5 11  1  1     0  0
 12 22  1  0     0  0
 13  7  2  0     0  0
 14 12  2  0     0  0
 15  7  1  0     0  0
 16 12  1  0     0  0
  4 17  1  0     0  0
  4 18  1  0     0  0
 19 10  1  0     0  0
 20 16  1  0     0  0
 21 11  1  0     0  0
 22 26  1  0     0  0
 23 15  1  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26 32  1  0     0  0
 27 23  1  0     0  0
 28 17  1  0     0  0
 29 18  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 27  1  0     0  0
 33 25  2  0     0  0
 34 24  1  0     0  0
 35 33  1  0     0  0
  5  4  1  0     0  0
 29 28  1  0     0  0
 35 34  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.18045606445813

><pIC50 value against TTDR01167>
7.18045606445813

$$$$

          11280715252D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -0.0208   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -1.0750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8375   -0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2792    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9708   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2333    1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3875   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417    0.2708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.5292   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250    0.0375    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 19  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  5  2  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
 12 15  2  0     0  0
 13 11  1  0     0  0
 14 12  1  0     0  0
 15 18  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 18 13  2  0     0  0
 19 21  1  0     0  0
 20  4  1  0     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
  6  8  2  0     0  0
 16 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.19382002601611

><pIC50 value against TTDR01167>
5.19382002601611

$$$$

          11280715302D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    0.4667   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -1.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542    0.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4750   -0.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -1.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9000   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2458   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3875   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  9  2  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  2  1  0     0  0
  8 13  2  0     0  0
  9 14  1  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12 11  1  0     0  0
 13 12  1  0     0  0
 14 12  2  0     0  0
 15  7  1  0     0  0
 16 10  1  0     0  0
 17 10  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
  8  4  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.09691001300806

><pIC50 value against TTDR01167>
5.09691001300806

$$$$

  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
   -7.0319  -16.3791    0.0000 C   0  0
   -7.0307  -17.2065    0.0000 C   0  0
   -6.3206  -17.6194    0.0000 C   0  0
   -6.3188  -15.9664    0.0000 C   0  0
   -4.8079  -16.1169    0.0000 N   0  0
   -5.5992  -16.3755    0.0000 C   0  0
   -5.5966  -17.2086    0.0000 C   0  0
   -4.8020  -17.4620    0.0000 N   0  0
   -4.3175  -16.7851    0.0000 C   0  0
   -3.4925  -16.7804    0.0000 C   0  0
   -3.0777  -17.4934    0.0000 C   0  0
   -2.2535  -17.4891    0.0000 C   0  0
   -1.8442  -16.7717    0.0000 C   0  0
   -2.2652  -16.0573    0.0000 C   0  0
   -3.0881  -16.0651    0.0000 C   0  0
   -1.8593  -15.3390    0.0000 C   0  0
   -1.0343  -15.3314    0.0000 C   0  0
   -0.6284  -14.6132    0.0000 C   0  0
    0.1965  -14.6056    0.0000 N   0  0
   -1.0475  -13.9025    0.0000 O   0  0
    0.6156  -15.3162    0.0000 O   0  0
   -4.3901  -18.1768    0.0000 C   0  0
   -4.8031  -18.8909    0.0000 C   0  0
   -4.3910  -19.6056    0.0000 N   0  0
   -4.6236  -20.4009    0.0000 C   0  0
   -3.9441  -20.8688    0.0000 C   0  0
   -3.2891  -20.3671    0.0000 C   0  0
   -3.5640  -19.5893    0.0000 C   0  0
  3  7  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  6  4  2  0
 14 16  1  0
  5  6  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  2  0
 18 20  2  0
  4  1  1  0
 19 21  1  0
  9 10  1  0
  8 22  1  0
  6  7  1  0
 22 23  1  0
 10 11  2  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
M  END

><pIC50 value against TTDS00095>
7.79588001734407

><pIC50 value against TTDR01167>
7.20065945054642

$$$$

          11280715302D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -3.7625   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0333   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9708   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3458   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750    1.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5917    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7375    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -0.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3042   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0167   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4083   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1750   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6208   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  7  2  0     0  0
  5  6  1  0     0  0
  6  8  2  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 14  2  0     0  0
 12 23  1  0     0  0
 13 21  1  0     0  0
 14 18  1  0     0  0
 15 17  2  0     0  0
 16 10  1  0     0  0
 17 13  1  0     0  0
 18 13  2  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21 12  1  0     0  0
 22  7  1  0     0  0
 23 19  1  0     0  0
 24 25  1  0     0  0
 25 22  2  0     0  0
  3  4  1  0     0  0
 20 24  2  0     0  0
 15 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.79588001734407

><pIC50 value against TTDR01167>
7.79588001734407

$$$$

          11280715322D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    1.0500    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3542    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    1.2500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2583   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875    1.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167    0.7083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9292    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0708   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -1.5042    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  1  1  0     0  0
  5  3  1  0     0  0
  6  2  2  0     0  0
  7  9  1  0     0  0
  8  6  1  0     0  0
  9  8  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14 13  1  0     0  0
 15 11  2  0     0  0
 16 11  1  0     0  0
 17 16  2  0     0  0
 18 15  1  0     0  0
 19 17  1  0     0  0
  6  5  1  0     0  0
 19 18  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.30102999566398

><pIC50 value against TTDR01167>
5.30102999566398

$$$$

          11280715202D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    6.4542   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -0.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1958    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -1.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  2  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 12  1  0     0  0
  9 11  2  0     0  0
 10 13  1  0     0  0
 11 10  1  0     0  0
 12 10  2  0     0  0
 13 18  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17  6  1  0     0  0
 18 20  1  0     0  0
 19 14  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
 23 16  1  0     0  0
 24 15  2  0     0  0
 25 23  2  0     0  0
  3  9  1  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
9.95860731484177

><pIC50 value against TTDR01167>
6.95860731484177

$$$$

          11280715302D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
   -1.8500   -3.6625    0.0000 N   0  3  0  0  0  0           0  0  0
    1.0125   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500   -2.8375    0.0000 O   0  5  0  0  0  0           0  0  0
   -2.5625   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2917   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -6.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -4.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7125   -5.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4167   -4.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2875   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -5.3000    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  1  1  0     0  0
  5  1  2  0     0  0
  6 12  2  0     0  0
  7 17  1  0     0  0
  8  2  2  0     0  0
  9  7  2  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12 11  1  0     0  0
 13 10  2  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16 15  1  0     0  0
 17 19  1  0     0  0
 18 14  1  0     0  0
 19 21  1  0     0  0
 20 18  1  0     0  0
 21 20  1  0     0  0
 13  6  1  0     0  0
M  CHG  2   1   1   4  -1
M  END

><pIC50 value against TTDS00095>
5.80799040734633

><pIC50 value against TTDR01167>
5.80799040734633

$$$$

  SciTegic01161211232D

 30 33  0  0  0  0            999 V2000
    3.9200   -1.8768    0.0000 C   0  0
    3.2055   -1.4643    0.0000 C   0  0
    2.4910   -1.8768    0.0000 C   0  0
    3.9200   -2.7018    0.0000 O   0  0
    4.6344   -1.4643    0.0000 N   0  0
   -0.9219   -1.0518    0.0000 C   0  0
   -0.4370   -1.7192    0.0000 N   0  0
    0.3476   -1.4643    0.0000 C   0  0
    0.3476   -0.6393    0.0000 C   0  0
   -0.4370   -0.3843    0.0000 N   0  0
    1.0621   -1.8768    0.0000 C   0  0
    1.7766   -1.4643    0.0000 C   0  0
    1.7766   -0.6393    0.0000 C   0  0
    1.0621   -0.2268    0.0000 C   0  0
   -0.6920    0.4003    0.0000 C   0  0
   -1.4989    0.5718    0.0000 C   0  0
   -1.7124    1.3687    0.0000 N   0  0
   -2.4827    1.6644    0.0000 C   0  0
   -2.4395    2.4882    0.0000 C   0  0
   -1.6426    2.7018    0.0000 C   0  0
   -1.1933    2.0099    0.0000 C   0  0
   -1.7469   -1.0518    0.0000 C   0  0
   -2.1594   -1.7662    0.0000 C   0  0
   -2.9844   -1.7662    0.0000 C   0  0
   -3.3969   -2.4807    0.0000 C   0  0
   -4.2219   -2.4807    0.0000 C   0  0
   -4.6344   -1.7662    0.0000 C   0  0
   -4.2219   -1.0518    0.0000 C   0  0
   -3.3969   -1.0518    0.0000 C   0  0
    4.6344   -0.6393    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 10  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
  8 11  2  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 21  1  0
 16 17  1  0
 10 15  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 24 29  2  0
  6 22  1  0
  3 12  1  0
  5 30  1  0
M  END

><pIC50 value against TTDS00095>
7.95860731484177

><pIC50 value against TTDR01167>
7.69897000433602

$$$$

  CDK    9/16/09,9:47

 19 19  0  0  0  0  0  0  0  0999 V2000
   18.1111  -13.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1099  -13.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8247  -14.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5412  -13.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5383  -13.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8229  -12.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3951  -14.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6810  -13.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2512  -12.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9672  -13.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2481  -11.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6802  -12.7174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.3962  -13.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1091  -12.7120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.3993  -13.9522    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.8251  -13.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5380  -12.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2540  -13.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9669  -12.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 10 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  5  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.04866248120408

><pIC50 value against TTDR01167>
5.67162039656126

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    3.6782    0.5978    0.0000 C   0  0
    0.1038    0.1245    0.0000 C   0  0
    0.1163   -0.6974    0.0000 N   0  0
    2.9559    0.1744    0.0000 C   0  0  2  0  0  0
    3.6658    1.4073    0.0000 C   0  0
    4.4006    0.1826    0.0000 C   0  0
    1.5361    0.1495    0.0000 N   0  0
    2.9683   -0.6601    0.0000 N   0  0
    2.2460    0.5729    0.0000 C   0  0
    5.1105    0.5978    0.0000 N   0  0
    0.8262   -1.9429    0.0000 C   0  0
    4.3881    1.8391    0.0000 C   0  0
    0.8137    0.5604    0.0000 C   0  0  1  0  0  0
    1.5485   -1.5236    0.0000 N   0  0
    2.9683   -1.4863    0.0000 C   0  0
    5.1105    1.4198    0.0000 C   0  0
    0.1163   -1.5236    0.0000 C   0  0  1  0  0  0
    2.2460   -1.8931    0.0000 C   0  0  2  0  0  0
   -0.6185    0.5438    0.0000 O   0  0
    2.9559    1.8266    0.0000 O   0  0
    2.2335    1.4073    0.0000 O   0  0
    0.8262   -2.7649    0.0000 O   0  0
    3.6782   -1.9055    0.0000 O   0  0
    5.8204    0.1868    0.0000 O   0  0
    0.8013    1.3907    0.0000 C   0  0  2  0  0  0
    5.8079   -3.9896    0.0000 O   0  0
   -0.6185   -0.2864    0.0000 C   0  0
    5.8204   -3.1634    0.0000 C   0  0
    4.3757    2.6652    0.0000 C   0  0
    5.8204    1.8391    0.0000 C   0  0
   -0.6185   -1.9429    0.0000 C   0  0
    2.2335   -2.7150    0.0000 C   0  0
    6.5427   -2.7649    0.0000 C   0  0
    5.1105   -2.7524    0.0000 C   0  0
    0.0789    1.7810    0.0000 C   0  0
    1.5112    1.8059    0.0000 C   0  0
    5.8204   -0.6394    0.0000 C   0  0
    2.9559   -3.1302    0.0000 C   0  0
   -1.3160   -0.6974    0.0000 C   0  0
    4.3881   -3.1509    0.0000 C   0  0
    5.0980    3.0762    0.0000 C   0  0
    3.6782   -2.7317    0.0000 C   0  0
    5.8079    2.6652    0.0000 C   0  0
    7.2526   -3.1800    0.0000 C   0  0
   -1.3160   -1.5236    0.0000 C   0  0
    0.0665    2.6154    0.0000 C   0  0
    3.7703    0.0425    0.0000 H   0  0
    1.4930    1.0286    0.0000 H   0  0
    0.1101   -2.3486    0.0000 H   0  0
    2.9176   -2.3722    0.0000 H   0  0
    0.7873    2.2156    0.0000 H   0  0
  2 13  1  0
  3  2  1  0
  4  1  1  6
  5  1  1  0
  6  1  2  0
  7  9  1  0
  8  4  1  0
  9  4  1  0
 10  6  1  0
 11 14  1  0
 12  5  1  0
 13  7  1  0
 14 18  1  0
 15  8  1  0
 16 10  1  0
 17  3  1  0
 18 15  1  0
 19  2  2  0
 20  5  2  0
 21  9  2  0
 22 11  2  0
 23 15  2  0
 24 10  1  0
 13 25  1  6
 26 28  2  0
 27  3  1  0
 28 34  1  0
 29 12  1  0
 30 16  1  0
 17 31  1  1
 18 32  1  6
 33 28  1  0
 34 40  1  0
 35 25  1  0
 25 36  1  6
 37 24  1  0
 38 32  1  0
 39 27  1  0
 40 42  1  0
 41 29  2  0
 42 38  1  0
 43 30  2  0
 44 33  1  0
 45 39  1  0
 46 35  1  0
 12 16  2  0
 41 43  1  0
 11 17  1  0
 45 31  1  0
  4 47  1  1
 13 48  1  1
 17 49  1  6
 18 50  1  1
 25 51  1  1
M  END

><pIC50 value against TTDS00095>
7.06550154875643

><pIC50 value against TTDR01167>
7.06550154875643

$$$$

  SciTegic10121214052D

 55 59  0  0  1  0            999 V2000
    0.6292    0.4708    0.0000 N   0  0
    3.4917    0.4875    0.0000 C   0  0
    4.6542   -0.1792    0.0000 N   0  0
   -0.0958   -2.4042    0.0000 C   0  0
    2.0667   -1.1417    0.0000 N   0  0
    1.3292    0.8750    0.0000 C   0  0
    0.6292   -1.9375    0.0000 N   0  0
   -0.8083   -1.1625    0.0000 N   0  0
    3.8292   -0.2667    0.0000 C   0  0
   -0.8125    0.4583    0.0000 C   0  0
    2.0667   -2.0042    0.0000 C   0  0
   -0.1083    0.8750    0.0000 C   0  0  2  0  0  0
    2.0417    0.4708    0.0000 C   0  0  2  0  0  0
    4.8250    0.6458    0.0000 C   0  0
    4.1125    1.0458    0.0000 C   0  0
   -0.8083   -2.0042    0.0000 C   0  0  2  0  0  0
   -0.8125   -0.3542    0.0000 C   0  0
    2.7667    0.8958    0.0000 C   0  0
    1.3500   -2.4042    0.0000 C   0  0  2  0  0  0
   -0.0958   -3.2292    0.0000 O   0  0
   -1.5375    0.8583    0.0000 O   0  0
    1.3250    1.7208    0.0000 O   0  0
    2.7792   -2.4042    0.0000 O   0  0
    4.9250   -3.6542    0.0000 C   0  0
    4.9167   -4.4625    0.0000 O   0  0
    5.2125   -0.7917    0.0000 O   0  0
    5.6292   -3.2500    0.0000 C   0  0
   -0.1083    1.7000    0.0000 C   0  0  2  0  0  0
   -1.5208   -0.7417    0.0000 C   0  0
    5.5500    1.0458    0.0000 C   0  0
    4.1125    1.8708    0.0000 C   0  0
   -1.5208   -2.4042    0.0000 C   0  0
    1.3417   -3.2292    0.0000 C   0  0
    4.2125   -3.2292    0.0000 C   0  0
    6.3167   -3.6542    0.0000 C   0  0
    5.6292   -2.4417    0.0000 C   0  0
   -0.8333    2.1083    0.0000 C   0  0
    0.6000    2.1208    0.0000 C   0  0
    5.2042   -1.6292    0.0000 C   0  0
    2.0667   -3.6542    0.0000 C   0  0
    3.4917   -3.6542    0.0000 C   0  0
   -2.2333   -1.1625    0.0000 C   0  0
    2.7792   -3.2292    0.0000 C   0  0
    5.5500    1.8958    0.0000 C   0  0
    4.8250    2.2958    0.0000 C   0  0
   -0.8375    2.9333    0.0000 C   0  0
   -2.2333   -2.0042    0.0000 C   0  0
    6.3250   -2.0375    0.0000 C   0  0
    7.0167   -3.2667    0.0000 C   0  0
    7.0250   -2.4542    0.0000 C   0  0
    0.4573    1.5419    0.0000 H   0  0
    2.0993    1.3132    0.0000 H   0  0
   -0.8678   -2.8604    0.0000 H   0  0
    1.9311   -3.1040    0.0000 H   0  0
   -0.2318    2.5730    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 34  1  0
 25 24  2  0
 26  3  1  0
 27 24  1  0
 12 28  1  6
 29  8  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 41  1  0
 35 27  2  0
 36 27  1  0
 37 28  1  0
 28 38  1  6
 39 26  1  0
 40 33  1  0
 41 43  1  0
 42 29  1  0
 43 40  1  0
 44 45  2  0
 45 31  1  0
 46 37  1  0
 47 42  1  0
 48 36  2  0
 49 35  1  0
 50 48  1  0
 14  3  1  0
  4  7  1  0
 32 47  1  0
 44 30  1  0
 50 49  2  0
 12 51  1  1
 13 52  1  1
 16 53  1  6
 19 54  1  1
 28 55  1  1
M  END

><pIC50 value against TTDS00095>
6.15490195998574

><pIC50 value against TTDR01167>
6.15490195998574

$$$$

  CDK    9/16/09,9:44

 22 23  0  0  0  0  0  0  0  0999 V2000
   14.6159    1.4941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4409    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6959    2.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0284    2.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3611    2.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9279    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5923    0.0712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7483    0.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5736    2.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9606    1.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4009    3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1813    4.1387    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2023    3.5342    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6006    3.1383    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0771   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7416   -1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2265   -2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8867   -2.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3708   -3.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1923   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5271   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0409   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0  0  0  0 
  1  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  2  3  2  0  0  0  0 
 11 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 15  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  1  0  0  0  0 
  2  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 20  2  0  0  0  0 
  5  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.05551732784983

><pIC50 value against TTDR01167>
6.67778070526608

$$$$

  CDK    9/16/09,9:47

 19 19  0  0  0  0  0  0  0  0999 V2000
   18.4986  -22.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4974  -23.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2122  -23.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9287  -23.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9258  -22.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2104  -21.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6387  -21.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3547  -22.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6356  -21.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0677  -21.8674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.7837  -22.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4966  -21.8620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.7868  -23.1022    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.2126  -22.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9255  -21.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7840  -21.8793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0696  -22.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3551  -21.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0698  -23.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  8 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.53313237964589

><pIC50 value against TTDR01167>
6.48280410205003

$$$$

          11280715302D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -4.1208   -2.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5125   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5500   -0.8417    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.3208   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6958   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500    1.2375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6583   -0.0250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1667    0.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3125   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7708   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5333   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5958   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9750   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5250    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    1.6125    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 12  1  0     0  0
  5  8  2  0     0  0
  6  7  1  0     0  0
  7  9  2  0     0  0
  8  1  1  0     0  0
  9 16  1  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12 11  1  0     0  0
 13  6  2  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16 19  1  0     0  0
 17 10  1  0     0  0
 18 20  1  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 15  1  0     0  0
 23  5  1  0     0  0
 24  8  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 28  1  0     0  0
 28 24  2  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
  2  5  1  0     0  0
 23 27  2  0     0  0
 30 31  1  0     0  0
 16 18  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.69897000433602

><pIC50 value against TTDR01167>
7.69897000433602

$$$$

          11280715292D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -3.0125   -0.0667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2583   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1708   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4250    1.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5667    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875    0.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1375    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375    1.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8500    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3958   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5958   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8208   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 11  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11 15  2  0     0  0
 12  2  1  0     0  0
 13 22  1  0     0  0
 14 23  1  0     0  0
 15 19  1  0     0  0
 16 18  2  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22 12  1  0     0  0
 23 13  1  0     0  0
 24 20  2  0     0  0
 25 24  1  0     0  0
  5  3  1  0     0  0
 21 25  2  0     0  0
 16 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.33724216831843

><pIC50 value against TTDR01167>
7.33724216831843

$$$$

          11280715322D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    0.1417    0.8333    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0625    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6792    2.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    1.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.4083    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1500    2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667    0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7167    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9750    2.5583    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  3  2  0     0  0
  7  2  2  0     0  0
  8 15  1  0     0  0
  9  8  2  0     0  0
 10  1  1  0     0  0
 11  8  1  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
 14 11  1  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 18  1  0     0  0
 18 16  1  0     0  0
 19 13  2  0     0  0
 20 12  2  0     0  0
  4  5  2  0     0  0
 20 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.28819277095881

><pIC50 value against TTDR01167>
6.28819277095881

$$$$

  CDK    9/16/09,9:56

 75 79  0  0  0  0  0  0  0  0999 V2000
   -4.2931  -12.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2931  -13.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596  -13.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596  -12.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787  -12.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853  -16.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709  -16.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518  -16.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853  -15.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0060  -14.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037  -15.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513  -15.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351  -15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322  -14.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5791  -14.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5962  -13.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7245  -14.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156  -15.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7106  -16.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9999  -16.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380  -16.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215  -15.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403  -13.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109  -14.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062  -15.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035  -15.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167  -15.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228  -14.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093  -13.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100  -14.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150  -13.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139  -12.9615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288  -15.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306  -12.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983  -12.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428  -12.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364  -13.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476  -14.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653  -13.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673  -12.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553  -12.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150  -15.8398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762  -14.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590  -15.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652  -15.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807  -14.4957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312  -13.8804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976  -15.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6176  -16.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9500  -16.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7702  -16.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1025  -17.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395  -17.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559  -17.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592  -18.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473  -19.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303  -18.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252  -17.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180  -19.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749  -18.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731  -17.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904  -18.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589  -19.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518  -19.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300  -17.0772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9226  -17.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2550  -18.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7673  -19.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0751  -18.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0996  -19.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798  -11.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301  -12.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450  -15.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447  -12.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0086  -12.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 18  1  6  0  0  0 
 36 37  2  0  0  0  0 
  4  5  1  0  0  0  0 
 37 38  1  0  0  0  0 
 18 19  1  0  0  0  0 
 38 39  2  0  0  0  0 
  9  6  1  0  0  0  0 
 39 40  1  0  0  0  0 
  6 20  2  0  0  0  0 
 40 41  2  0  0  0  0 
 41 36  1  0  0  0  0 
  7 61  1  1  0  0  0 
 25 42  1  6  0  0  0 
 43 44  2  0  0  0  0 
  9 11  1  0  0  0  0 
  8 21  1  6  0  0  0 
  2 10  1  0  0  0  0 
 13 22  1  6  0  0  0 
 10 11  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  2  0  0  0  0 
 47 43  1  0  0  0  0 
 39 43  1  0  0  0  0 
 14 23  1  1  0  0  0 
 45 48  1  0  0  0  0 
  1  2  1  0  0  0  0 
 48 49  1  0  0  0  0 
 14 24  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 22 25  1  0  0  0  0 
 51 52  1  0  0  0  0 
 25 26  1  0  0  0  0 
 21 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
  1  5  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  3  1  0  0  0  0 
  6  7  1  0  0  0  0 
 53 58  1  0  0  0  0 
 54 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 25 30  1  0  0  0  0 
 57 59  1  1  0  0  0 
 26 27  1  0  0  0  0 
 55 60  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 60 62  1  0  0  0  0 
 29 30  1  0  0  0  0 
 55 63  1  1  0  0  0 
  2 15  1  1  0  0  0 
 56 64  1  6  0  0  0 
 30 31  1  6  0  0  0 
 53 65  1  1  0  0  0 
  7  8  1  0  0  0  0 
 52 66  1  0  0  0  0 
 29 32  1  1  0  0  0 
 66 67  1  0  0  0  0 
 10 16  1  1  0  0  0 
 67 68  1  0  0  0  0 
 27 33  1  1  0  0  0 
 67 69  2  0  0  0  0 
  8 12  1  0  0  0  0 
 68 70  1  0  0  0  0 
 32 34  1  0  0  0  0 
  5 71  2  0  0  0  0 
 10 17  1  0  0  0  0 
 23 72  1  0  0  0  0 
 32 35  1  0  0  0  0 
 12 73  1  6  0  0  0 
  3  4  1  0  0  0  0 
  4 74  1  6  0  0  0 
 34 36  1  0  0  0  0 
  1 75  1  1  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.38721614328026

><pIC50 value against TTDR01167>
7.04914854111145

$$$$

  SciTegic01161211233D

 23 23  0  0  0  0            999 V2000
   14.3867  -17.1870    0.0000 C   0  0
    8.6681  -17.2070    0.0000 C   0  0
    9.3846  -16.7936    0.0000 C   0  0
   10.1006  -17.2034    0.0000 C   0  0
   10.8135  -16.7883    0.0000 N   0  0
   10.1037  -18.0284    0.0000 O   0  0
   11.5295  -17.1981    0.0000 C   0  0
   12.2424  -16.7829    0.0000 C   0  0
   12.9584  -17.1927    0.0000 C   0  0
   13.6714  -16.7775    0.0000 C   0  0
    7.9533  -16.7941    0.0000 C   0  0
   14.3897  -18.0120    0.0000 C   0  0
   15.1057  -18.4218    0.0000 N   0  0
   13.6768  -18.4271    0.0000 O   0  0
   15.1087  -19.2468    0.0000 O   0  0
    7.2388  -17.2065    0.0000 C   0  0
    6.5244  -16.7938    0.0000 C   0  0
    6.5267  -15.9700    0.0000 C   0  0
    5.8131  -15.5574    0.0000 C   0  0
    5.0976  -15.9698    0.0000 C   0  0
    5.1001  -16.7991    0.0000 C   0  0
    5.8142  -17.2079    0.0000 C   0  0
    8.6679  -18.0320    0.0000 C   0  0
  1 12  1  0
  5  7  1  0
 12 13  1  0
 12 14  2  0
  7  8  1  0
 13 15  1  0
  4  5  1  0
 11 16  2  0
  8  9  1  0
 16 17  1  0
  2  3  2  0
 17 18  2  0
  9 10  1  0
 18 19  1  0
 10  1  1  0
 19 20  2  0
  4  3  1  0
 20 21  1  0
  4  6  2  0
 21 22  2  0
 22 17  1  0
 11  2  1  0
  2 23  1  0
M  END

><pIC50 value against TTDS00095>
8.45593195564972

><pIC50 value against TTDR01167>
8.45593195564972

$$$$

  CDK    9/16/09,9:47

 17 17  0  0  0  0  0  0  0  0999 V2000
   -4.1473   -4.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484   -5.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336   -5.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -5.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200   -4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354   -3.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632   -5.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5774   -5.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071   -3.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911   -4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102   -3.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -3.9424    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -4.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508   -3.9370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -5.1772    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668   -4.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797   -3.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 10 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.6675615400844

><pIC50 value against TTDR01167>
7.0268721464003

$$$$

  CDK    9/16/09,10:4

 30 32  0  0  0  0  0  0  0  0999 V2000
   -2.8645    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -0.3797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    0.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    0.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    0.4764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462    0.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    1.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341   -0.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700   -0.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -1.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   -2.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -2.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277   -4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097   -4.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960   -4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051   -3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572    1.6768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162    0.5160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727    1.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641    1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826    2.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097    2.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4165    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9955    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2  3  1  6  0  0  0 
 20 21  1  0  0  0  0 
  9 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  1 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 12  2  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24  1  2  0  0  0  0 
  1  2  1  0  0  0  0 
  3 13  1  0  0  0  0 
 25 26  2  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  2  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 15  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.53760200210104

><pIC50 value against TTDR01167>
7

$$$$

  CDK    9/16/09,9:49

 32 33  0  0  0  0  0  0  0  0999 V2000
    1.5628  -10.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501  -11.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357  -11.1934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354  -10.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501  -10.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403  -10.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307  -10.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938  -10.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097  -10.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910  -11.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322  -11.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397   -9.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654  -10.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657   -9.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913  -10.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958   -9.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214  -10.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8258   -9.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186   -9.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5514  -10.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2559   -9.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9815  -10.1824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2347   -8.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0027  -11.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349  -10.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461  -10.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713  -10.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360   -9.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856  -10.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029  -11.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720  -11.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0987  -10.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  1  0  0  0  0 
  5  1  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  1  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
  9 25  1  0  0  0  0 
  4 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 28  2  0  0  0  0 
  6  7  2  0  0  0  0 
 27 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 29 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.56703070912559

><pIC50 value against TTDR01167>
11.698970004336

$$$$

  SciTegic01161211262D

 30 33  0  0  0  0            999 V2000
   -4.1886   -3.3902    0.0000 C   0  0
   -4.6097   -4.0965    0.0000 C   0  0
   -4.2034   -4.8136    0.0000 C   0  0
   -3.3776   -4.8205    0.0000 C   0  0
   -2.9597   -4.1042    0.0000 C   0  0
   -3.3683   -3.3900    0.0000 C   0  0
   -3.3021   -0.5328    0.0000 N   0  0
   -5.5264    0.5500    0.0000 C   0  0
   -5.5276   -0.2773    0.0000 C   0  0
   -4.8128   -0.6902    0.0000 C   0  0
   -4.8146    0.9628    0.0000 C   0  0
   -3.3079    0.8123    0.0000 N   0  0
   -4.0992    0.5537    0.0000 C   0  0
   -4.0966   -0.2795    0.0000 C   0  0
   -2.8175    0.1441    0.0000 C   0  0
   -1.9925    0.1488    0.0000 C   0  0
   -1.5777   -0.5642    0.0000 C   0  0
   -0.7535   -0.5599    0.0000 C   0  0
   -0.3442    0.1575    0.0000 C   0  0
   -0.7652    0.8719    0.0000 C   0  0
   -1.5881    0.8641    0.0000 C   0  0
   -0.3593    1.5902    0.0000 C   0  0
    0.4657    1.5977    0.0000 C   0  0
    0.8716    2.3160    0.0000 C   0  0
    1.6965    2.3236    0.0000 N   0  0
    0.4525    3.0266    0.0000 O   0  0
    2.1156    1.6129    0.0000 O   0  0
   -2.9063   -1.2567    0.0000 C   0  0
   -3.3352   -1.9614    0.0000 C   0  0
   -2.9394   -2.6852    0.0000 C   0  0
  7 15  1  0
 15 12  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
  4  5  1  0
 17 18  1  0
  9 10  1  0
 18 19  2  0
 10 14  2  0
 19 20  1  0
  2  3  1  0
 20 21  2  0
 21 16  1  0
 13 11  2  0
 20 22  1  0
 11  8  1  0
 22 23  2  0
 13 14  1  0
 23 24  1  0
  5  6  2  0
 24 25  1  0
  6  1  1  0
 24 26  2  0
  1  2  2  0
 25 27  1  0
  3  4  2  0
  7 28  1  0
 12 13  1  0
 28 29  1  0
 14  7  1  0
 29 30  1  0
 30  6  1  0
M  END

><pIC50 value against TTDS00095>
7.92081875395237

><pIC50 value against TTDR01167>
7.69897000433602

$$$$

  SciTegic10121214052D

 49 52  0  0  1  0            999 V2000
    0.1031    0.1318    0.0000 C   0  0
    0.1154   -0.6842    0.0000 N   0  0
    3.6640    0.5894    0.0000 C   0  0
    1.5250    0.1689    0.0000 N   0  0
    2.9592   -0.6471    0.0000 N   0  0
    2.9469    0.1813    0.0000 C   0  0  1  0  0  0
    2.2422    0.5770    0.0000 C   0  0
    0.8326   -1.9206    0.0000 C   0  0
    0.8079    0.5523    0.0000 C   0  0  1  0  0  0
    1.5374   -1.5127    0.0000 N   0  0
    3.6393    1.4178    0.0000 C   0  0
    2.9592   -1.4632    0.0000 C   0  0
    0.1154   -1.5127    0.0000 C   0  0  1  0  0  0
    4.3565    1.8258    0.0000 C   0  0
    4.3812    0.1813    0.0000 C   0  0
    5.0736    0.6141    0.0000 N   0  0
    2.2422   -1.8712    0.0000 C   0  0  2  0  0  0
   -0.6141    0.5399    0.0000 O   0  0
    5.0736    1.4302    0.0000 C   0  0
    2.2175    1.3931    0.0000 O   0  0
    0.8326   -2.7367    0.0000 O   0  0
    3.6640   -1.8835    0.0000 O   0  0
    2.9345    1.8134    0.0000 Cl  0  0
    0.7955    1.3807    0.0000 C   0  0  2  0  0  0
    5.7784   -3.9607    0.0000 O   0  0
   -0.6017   -0.2761    0.0000 C   0  0
    5.7784   -3.1448    0.0000 C   0  0
    4.3441    2.6419    0.0000 C   0  0
   -0.6017   -1.9206    0.0000 C   0  0
    2.2175   -2.6872    0.0000 C   0  0
    5.7784    1.8258    0.0000 C   0  0
    6.4955   -2.7243    0.0000 C   0  0
    5.0736   -2.7243    0.0000 C   0  0
    0.0783    1.7763    0.0000 C   0  0
    1.5003    1.8011    0.0000 C   0  0
    2.9345   -3.1077    0.0000 C   0  0
   -1.3064   -0.6842    0.0000 C   0  0
    4.3565   -3.1201    0.0000 C   0  0
    3.6517   -2.7120    0.0000 C   0  0
    5.0613    3.0622    0.0000 C   0  0
    7.2003   -3.1571    0.0000 C   0  0
   -1.3064   -1.5127    0.0000 C   0  0
    0.0783    2.6048    0.0000 C   0  0
    5.7784    2.6542    0.0000 C   0  0
    3.7613    0.0494    0.0000 H   0  0
    0.1190    1.0063    0.0000 H   0  0
    0.1154   -2.3377    0.0000 H   0  0
    2.7809   -2.4960    0.0000 H   0  0
    0.7816    2.2055    0.0000 H   0  0
  2  1  1  0
  6  3  1  1
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  4  1  0
  8 13  1  0
  9  1  1  0
 10  8  1  0
 11  3  2  0
 12  5  1  0
 13  2  1  0
 14 11  1  0
 15  3  1  0
 16 15  2  0
 17 10  1  0
 18  1  2  0
 19 16  1  0
 20  7  2  0
 21  8  2  0
 22 12  2  0
 23 11  1  0
  9 24  1  6
 25 27  2  0
 26  2  1  0
 27 33  1  0
 28 14  1  0
 13 29  1  1
 17 30  1  6
 31 19  1  0
 32 27  1  0
 33 38  1  0
 34 24  1  0
 24 35  1  6
 36 30  1  0
 37 26  1  0
 38 39  1  0
 39 36  1  0
 40 28  2  0
 41 32  1  0
 42 37  1  0
 43 34  1  0
 44 31  2  0
 42 29  1  0
 12 17  1  0
 14 19  2  0
 40 44  1  0
  6 45  1  6
  9 46  1  1
 13 47  1  6
 17 48  1  1
 24 49  1  1
M  END

><pIC50 value against TTDS00095>
7.17392519729917

><pIC50 value against TTDR01167>
7.17392519729917

$$$$

  CDK    9/16/09,10:4

 32 34  0  0  0  0  0  0  0  0999 V2000
   -1.2788   -9.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613   -9.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553  -10.7520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502   -9.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -9.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -9.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -9.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -9.4885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254   -9.8958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322  -10.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -9.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199  -10.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668  -11.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842  -10.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607  -11.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433  -12.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372  -13.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475  -13.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419  -14.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239  -14.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899  -14.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807  -13.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -8.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304   -9.8561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875   -9.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -8.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139   -9.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943   -8.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6177   -8.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618   -9.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765   -9.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -9.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2  3  1  6  0  0  0 
 20 21  1  0  0  0  0 
  9 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  1 23  2  0  0  0  0 
  5  6  1  0  0  0  0 
  9 12  2  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  2  0  0  0  0 
 24  1  1  0  0  0  0 
  1  2  1  0  0  0  0 
  3 13  1  0  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 14  2  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 15  1  0  0  0  0 
 29 30  2  0  0  0  0 
  7  8  1  0  0  0  0 
 30 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
 25 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.53760200210104

><pIC50 value against TTDR01167>
6.38721614328026

$$$$

          11280715472D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
   -1.5833   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2750   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2792   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917   -0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0083   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.7542    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.8708   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7250   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4375   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7250   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4375   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 13  1  0     0  0
  9  1  1  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13 12  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17 15  2  0     0  0
 18 17  1  0     0  0
 18 16  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.50863830616573

><pIC50 value against TTDR01167>
5.50863830616573

$$$$

          05080814042D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    0.9331   -7.7694    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6495   -7.3560    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6466   -6.5255    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9313   -6.1164    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2182   -7.3565    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2195   -6.5276    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5685   -6.2702    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0568   -6.9401    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5705   -7.6114    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8222   -5.4852    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8818   -6.9389    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2953   -7.6528    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3596   -6.1103    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0756   -6.5201    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7885   -6.1049    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5045   -6.5147    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7854   -5.2799    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2174   -6.0995    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1186   -7.6525    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5320   -8.3655    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1205   -9.0816    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2913   -9.0801    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8815   -8.3665    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5329   -9.7943    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3590   -9.7929    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7716  -10.5065    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3591  -11.2220    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5298  -11.2194    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1210  -10.5053    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
 15 17  2  0     0  0
  7  8  1  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 12 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  2  0     0  0
  7 10  2  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  8 11  1  0     0  0
  1  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  1  1  0     0  0
 26 27  2  0     0  0
  3 13  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
 21 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.03621217265444

><pIC50 value against TTDR01167>
6.55284196865778

$$$$

          11280715142D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    5.3292   -3.9375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2292   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6125   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1917   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3250   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -5.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3125   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3500   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9167   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0417   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7625   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7417   -1.7500    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  9  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9 19  1  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  1  1  0     0  0
 16  7  2  0     0  0
 17 12  2  0     0  0
 18 13  1  0     0  0
 19 24  1  0     0  0
 20  8  2  0     0  0
 21 13  2  0     0  0
 22 17  1  0     0  0
 23 15  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 26 20  1  0     0  0
 27 26  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
 21 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDR01167>
5.52287874528034

$$$$

  CDK    9/16/09,9:44

 39 42  0  0  0  0  0  0  0  0999 V2000
   -1.8517  -16.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517  -16.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372  -17.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181  -16.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181  -16.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372  -15.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663  -17.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958  -17.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800  -16.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940  -17.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944  -18.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749  -18.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638  -18.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108  -16.9471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247  -17.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363  -14.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208  -14.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216  -13.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372  -13.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534  -13.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492  -14.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394  -12.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260  -11.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284  -11.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895  -12.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029  -11.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185  -12.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318  -11.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475  -12.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609  -11.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765  -12.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2898  -11.9724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787  -13.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054  -12.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196  -18.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327  -18.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1487  -18.1859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472  -17.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335  -16.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  6 16  1  1  0  0  0 
  3  4  1  0  0  0  0 
 19 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 25  1  0  0  0  0 
  5  6  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 
 13  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  8 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  7  1  1  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  2  1  1  0  0  0  0 
 31 33  2  0  0  0  0 
  4  8  1  1  0  0  0 
 32 34  1  0  0  0  0 
 16 17  2  0  0  0  0 
 15 35  2  0  0  0  0 
  1  6  1  0  0  0  0 
 35 36  1  0  0  0  0 
 17 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
  7  9  2  0  0  0  0 
 37 38  1  0  0  0  0 
 18 19  2  0  0  0  0 
 38 39  2  0  0  0  0 
 39 15  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.05551732784983

><pIC50 value against TTDR01167>
7.55284196865778

$$$$

          11280715212D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    2.8542    2.3333    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1417    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -4.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8667   -4.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4250    2.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5750    2.7500    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4375    3.0583    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2667    1.6125    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8667   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -6.7542    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 14  1  0     0  0
  5  3  2  0     0  0
  6  4  1  0     0  0
  7  4  2  0     0  0
  8  2  2  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12  5  1  0     0  0
 13 15  1  0     0  0
 14 13  1  0     0  0
 15 20  1  0     0  0
 16  6  1  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19 17  1  0     0  0
 20 18  2  0     0  0
 21 16  2  0     0  0
 22 16  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
 19 15  2  0     0  0
 25 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.65757731917779

><pIC50 value against TTDR01167>
5.65757731917779

$$$$

          11280715342D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.3250    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875    0.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250    2.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7458   -0.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2417    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5292    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7500    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625    0.8625    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  5  1  0     0  0
  5  6  2  0     0  0
  6 11  1  0     0  0
  7  1  2  0     0  0
  8 13  2  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11 15  2  0     0  0
 12  3  1  0     0  0
 13  2  1  0     0  0
 14 12  1  0     0  0
 15 19  1  0     0  0
 16 18  2  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20  2  2  0     0  0
 21 22  2  0     0  0
 22 20  1  0     0  0
  8 21  1  0     0  0
 16 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.43066120995708

><pIC50 value against TTDR01167>
6.43066120995708

$$$$

          11280715202D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    5.8125   -0.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6417   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9625    0.6625    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5750    0.3250    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2667    0.5958    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.8000    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458    3.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9 13  2  0     0  0
 10 12  1  0     0  0
 11 14  1  0     0  0
 12 11  2  0     0  0
 13 11  1  0     0  0
 14 18  1  0     0  0
 15  2  1  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
 23 16  1  0     0  0
 24 17  2  0     0  0
 25 24  1  0     0  0
  3 10  2  0     0  0
 25 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.53760200210104

><pIC50 value against TTDR01167>
5.53760200210104

$$$$

  CDK    9/16/09,9:45

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.5178   -3.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471   -4.5274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8548   -4.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9427   -3.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1862   -3.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6313   -3.8107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6568   -3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3769   -3.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0907   -3.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851   -2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653   -1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6499   -2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2332   -3.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5159   -2.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9466   -3.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6620   -3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3755   -3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0907   -3.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8043   -3.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5196   -3.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2331   -3.0947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5214   -4.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9484   -3.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0135   -2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286   -2.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0579   -1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739   -1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607   -1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368   -2.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6207   -2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754   -1.3732    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8043   -3.5216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  1  0  0  0  0 
  4  5  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  2  2  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  2  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 22  2  0  0  0  0 
 11 12  2  0  0  0  0 
 21 23  1  0  0  0  0 
 12  7  1  0  0  0  0 
  5 24  1  0  0  0  0 
  4  7  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
  1 13  1  0  0  0  0 
 28 29  1  0  0  0  0 
  2  3  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  1 14  2  0  0  0  0 
 28 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
  9 32  1  0  0  0  0 
 32  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.58670023591875

><pIC50 value against TTDR01167>
8.42021640338319

$$$$

  SciTegic01161211242D

 17 18  0  0  0  0            999 V2000
   -1.6561  -22.4420    0.0000 S   0  0
   -1.0121  -21.9275    0.0000 C   0  0
   -1.2999  -21.1543    0.0000 C   0  0
   -2.1266  -21.1915    0.0000 N   0  0
   -2.3427  -21.9868    0.0000 C   0  0
   -0.2990  -22.3424    0.0000 C   0  0
   -0.3017  -23.1674    0.0000 O   0  0
    0.4169  -21.9323    0.0000 C   0  0
    1.1300  -22.3472    0.0000 F   0  0
    0.4196  -21.1073    0.0000 F   0  0
    1.0911  -21.4523    0.0000 F   0  0
   -3.0593  -22.3940    0.0000 C   0  0
   -3.7684  -21.9761    0.0000 C   0  0
   -3.7746  -23.6248    0.0000 C   0  0
   -3.0613  -23.2158    0.0000 C   0  0
   -4.4934  -23.2098    0.0000 C   0  0
   -4.4873  -22.3839    0.0000 C   0  0
  3  4  1  0
  8  9  1  0
  4  5  2  0
  8 10  1  0
  5  1  1  0
  8 11  1  0
  1  2  1  0
  5 12  1  0
  2  6  1  0
 12 13  2  0
 13 17  1  0
 16 14  1  0
  6  7  2  0
 14 15  2  0
 15 12  1  0
 16 17  2  0
  2  3  2  0
  6  8  1  0
M  END

><pIC50 value against TTDS00095>
5.43179827593301

><pIC50 value against TTDR01167>
6.67778070526608

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    2.1976    0.3739    0.0000 N   0  0
    5.0515    0.3946    0.0000 C   0  0
    6.2105   -0.2784    0.0000 N   0  0
    1.4748   -2.4967    0.0000 C   0  0
    3.6266   -1.2380    0.0000 N   0  0
    2.8955    0.7809    0.0000 C   0  0
    2.1976   -2.0231    0.0000 N   0  0
    0.7644   -1.2504    0.0000 N   0  0
    5.3880   -0.3656    0.0000 C   0  0
    0.7519    0.3572    0.0000 C   0  0
    3.6266   -2.0937    0.0000 C   0  0
    1.4623    0.7809    0.0000 C   0  0  2  0  0  0
    3.6058    0.3739    0.0000 C   0  0  2  0  0  0
    6.3808    0.5442    0.0000 C   0  0
    5.6622    0.9471    0.0000 C   0  0
    0.7644   -2.0937    0.0000 C   0  0  2  0  0  0
    0.7519   -0.4486    0.0000 C   0  0
    4.3287    0.7934    0.0000 C   0  0
    2.9079   -2.4967    0.0000 C   0  0  2  0  0  0
    1.4748   -3.3192    0.0000 O   0  0
    0.0374    0.7602    0.0000 O   0  0
    2.8913    1.6159    0.0000 O   0  0
    4.3369   -2.4967    0.0000 O   0  0
    6.7671   -0.8848    0.0000 O   0  0
    6.4722   -4.5405    0.0000 O   0  0
    1.4623    1.6035    0.0000 C   0  0  2  0  0  0
    6.4805   -3.7387    0.0000 C   0  0
    0.0540   -0.8350    0.0000 C   0  0
    7.1036    0.9471    0.0000 C   0  0
    5.6622    1.7697    0.0000 C   0  0
    0.0540   -2.4967    0.0000 C   0  0
    2.9079   -3.3192    0.0000 C   0  0
    7.1701   -3.3317    0.0000 C   0  0
    5.7619   -3.3192    0.0000 C   0  0
    0.7395    2.0023    0.0000 C   0  0
    2.1685    2.0189    0.0000 C   0  0
    6.7547   -1.7240    0.0000 C   0  0
    3.6266   -3.7387    0.0000 C   0  0
    7.8763   -3.7387    0.0000 C   0  0
    5.0515   -3.7387    0.0000 C   0  0
   -0.6688   -1.2504    0.0000 C   0  0
    4.3369   -3.3192    0.0000 C   0  0
    6.3808    2.1892    0.0000 C   0  0
    7.1036    1.7904    0.0000 C   0  0
    0.7270    2.8248    0.0000 C   0  0
   -0.6688   -2.0937    0.0000 C   0  0
    7.8638   -4.5405    0.0000 C   0  0
    2.1458    1.2429    0.0000 H   0  0
    3.6634    1.1969    0.0000 H   0  0
    0.7644   -2.9187    0.0000 H   0  0
    3.5974   -2.9497    0.0000 H   0  0
    1.4509    2.4284    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24  3  1  0
 25 27  2  0
 12 26  1  6
 27 34  1  0
 28  8  1  0
 29 14  2  0
 30 15  2  0
 16 31  1  1
 19 32  1  6
 33 27  1  0
 34 40  1  0
 35 26  1  0
 26 36  1  6
 37 24  1  0
 38 32  1  0
 39 33  1  0
 40 42  1  0
 41 28  1  0
 42 38  1  0
 43 30  1  0
 44 43  2  0
 45 35  1  0
 46 41  1  0
 47 39  1  0
 14  3  1  0
  4  7  1  0
 31 46  1  0
 44 29  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 26 52  1  1
M  END

><pIC50 value against TTDS00095>
9

><pIC50 value against TTDR01167>
9

$$$$

  CDK    9/16/09,9:47

 28 29  0  0  0  0  0  0  0  0999 V2000
   -1.9596  -13.7726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748  -13.3624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667  -14.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530  -13.0548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772  -12.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614  -12.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634  -11.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796  -10.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952  -11.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897  -12.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123  -10.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154  -10.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8241  -11.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450  -14.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462  -15.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314  -15.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851  -15.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822  -14.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332  -13.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951  -13.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111  -14.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920  -12.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240  -13.7607    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401  -14.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530  -13.7553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432  -14.9955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690  -14.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721  -14.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  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 
  2  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9 10  2  0  0  0  0 
 18 20  1  0  0  0  0 
 10  5  1  0  0  0  0 
 20 21  1  0  0  0  0 
  1  3  2  0  0  0  0 
 20 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  1  0  0  0  0 
 24 25  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 26  2  0  0  0  0 
 11 13  2  0  0  0  0 
 25 27  1  0  0  0  0 
  6  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
 14  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.80687540164554

><pIC50 value against TTDR01167>
6.74232142513082

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    1.8036   -0.3027    0.0000 N   0  0
    4.6522   -0.2778    0.0000 C   0  0
    5.8090   -0.9496    0.0000 N   0  0
    1.0946   -3.1637    0.0000 C   0  0
    3.2384   -1.9032    0.0000 N   0  0
    2.5044    0.1078    0.0000 C   0  0
    1.8036   -2.6992    0.0000 N   0  0
    0.3773   -1.9281    0.0000 N   0  0
    4.9880   -1.0325    0.0000 C   0  0
    0.3607   -0.3151    0.0000 C   0  0
    3.2384   -2.7532    0.0000 C   0  0
    1.0739    0.0995    0.0000 C   0  0  2  0  0  0
    3.2217   -0.2903    0.0000 C   0  0  2  0  0  0
    5.9749   -0.1286    0.0000 C   0  0
    5.2658    0.2695    0.0000 C   0  0
    0.3773   -2.7532    0.0000 C   0  0  2  0  0  0
    0.3731   -1.1237    0.0000 C   0  0
    3.9307    0.1244    0.0000 C   0  0
    2.5251   -3.1637    0.0000 C   0  0  2  0  0  0
    1.0822   -3.9846    0.0000 O   0  0
   -0.3565    0.0829    0.0000 O   0  0
    2.4920    0.9412    0.0000 O   0  0
    3.9473   -3.1637    0.0000 O   0  0
    6.3605   -1.5590    0.0000 O   0  0
    6.0744   -5.2285    0.0000 O   0  0
    1.0615    0.9205    0.0000 C   0  0  2  0  0  0
    6.0744   -4.4076    0.0000 C   0  0
   -0.3441   -1.5093    0.0000 C   0  0
    6.6963    0.2695    0.0000 C   0  0
    5.2658    1.0946    0.0000 C   0  0
   -0.3441   -3.1637    0.0000 C   0  0
    2.5168   -3.9846    0.0000 C   0  0
    6.7958   -3.9846    0.0000 C   0  0
    5.3736   -3.9846    0.0000 C   0  0
    0.3400    1.3268    0.0000 C   0  0
    1.7787    1.3392    0.0000 C   0  0
    6.3605   -2.3925    0.0000 C   0  0
    3.2259   -4.4076    0.0000 C   0  0
    4.6522   -4.4076    0.0000 C   0  0
   -1.0449   -1.9281    0.0000 C   0  0
    3.9473   -3.9846    0.0000 C   0  0
    5.9749    1.5134    0.0000 C   0  0
    6.6963    1.1071    0.0000 C   0  0
    7.4800   -4.3910    0.0000 C   0  0
    0.3400    2.1602    0.0000 C   0  0
   -1.0449   -2.7532    0.0000 C   0  0
    1.7489    0.5738    0.0000 H   0  0
    3.2733    0.5331    0.0000 H   0  0
    0.3763   -3.5782    0.0000 H   0  0
    3.2094   -3.6244    0.0000 H   0  0
    1.0551    1.7454    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24  3  1  0
 25 27  2  0
 12 26  1  6
 27 34  1  0
 28  8  1  0
 29 14  2  0
 30 15  2  0
 16 31  1  1
 19 32  1  6
 33 27  1  0
 34 39  1  0
 35 26  1  0
 26 36  1  6
 37 24  1  0
 38 32  1  0
 39 41  1  0
 40 28  1  0
 41 38  1  0
 42 30  1  0
 43 42  2  0
 44 33  1  0
 45 35  1  0
 46 40  1  0
 14  3  1  0
  4  7  1  0
 31 46  1  0
 43 29  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 26 51  1  1
M  END

><pIC50 value against TTDS00095>
9

><pIC50 value against TTDR01167>
9

$$$$

  SciTegic04021211102D

 29 32  0  0  0  0            999 V2000
   10.2896  -14.1860    0.0000 C   0  0
   10.2854  -13.3610    0.0000 C   0  0
    9.5725  -12.9544    0.0000 C   0  0
    8.8595  -13.3682    0.0000 N   0  0
    8.8637  -14.1932    0.0000 C   0  0
    9.5809  -14.6047    0.0000 C   0  0
   12.4271  -15.4224    0.0000 C   0  0
   13.1439  -15.0090    0.0000 C   0  0
   13.1410  -14.1782    0.0000 C   0  0
   12.4253  -13.7691    0.0000 C   0  0
   11.7123  -15.0095    0.0000 C   0  0
   11.7119  -14.1863    0.0000 C   0  0
   11.0027  -13.7775    0.0000 O   0  0
   10.2901  -15.0102    0.0000 C   0  0
   11.0035  -15.4235    0.0000 C   0  0
   11.0051  -16.2488    0.0000 O   0  0
   13.8590  -15.4204    0.0000 C   0  0
   14.5731  -15.0068    0.0000 C   0  0
   15.2882  -15.4182    0.0000 C   0  0
   16.0023  -15.0045    0.0000 N   0  0
   16.7175  -15.4159    0.0000 O   0  0
   15.2895  -16.2435    0.0000 O   0  0
    8.1432  -12.9584    0.0000 C   0  0
    7.4303  -13.3735    0.0000 C   0  0
    6.7178  -12.9630    0.0000 C   0  0
    6.0054  -13.3774    0.0000 C   0  0
    6.0080  -14.2033    0.0000 C   0  0
    6.7290  -14.6133    0.0000 C   0  0
    7.4388  -14.1962    0.0000 C   0  0
 12 13  1  0
 13  1  1  0
  1 14  1  0
 14 15  1  0
  1  2  1  0
 15 16  2  0
  7  8  2  0
  8 17  1  0
  1  6  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  2  3  1  0
 19 20  1  0
  9 10  2  0
 20 21  1  0
 10 12  1  0
 19 22  2  0
 11 12  2  0
  4 23  1  0
  3  4  1  0
 23 24  1  0
  4  5  1  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
 26 27  2  0
 11  7  1  0
 27 28  1  0
 11 15  1  0
 28 29  2  0
 29 24  1  0
M  END

><pIC50 value against TTDS00095>
7.02779716162094

><pIC50 value against TTDR01167>
7.59006687666871

$$$$

          11280715252D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    1.8875   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -2.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1042   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5750   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -1.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9125   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -0.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5375   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8625    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625    2.4625    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 17  1  0     0  0
  6  5  1  0     0  0
  7  9  2  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12  5  2  0     0  0
 13  4  2  0     0  0
 14  7  1  0     0  0
 15 16  2  0     0  0
 16 19  1  0     0  0
 17 22  1  0     0  0
 18  4  1  0     0  0
 19 10  2  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 24  1  0     0  0
 23 18  1  0     0  0
 24 23  1  0     0  0
 25 21  2  0     0  0
 26 20  1  0     0  0
 27 25  1  0     0  0
  8 11  2  0     0  0
  7 15  1  0     0  0
 26 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.50863830616573

><pIC50 value against TTDR01167>
6.50863830616573

$$$$

  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
   -3.1229  -14.9120    0.0000 N   0  0
   -5.3473  -13.8291    0.0000 C   0  0
   -5.3484  -14.6565    0.0000 C   0  0
   -4.6336  -15.0694    0.0000 C   0  0
   -4.6354  -13.4164    0.0000 C   0  0
   -3.1287  -13.5669    0.0000 N   0  0
   -3.9200  -13.8255    0.0000 C   0  0
   -3.9175  -14.6586    0.0000 C   0  0
   -2.6383  -14.2351    0.0000 C   0  0
   -1.8133  -14.2304    0.0000 C   0  0
   -1.3985  -14.9434    0.0000 C   0  0
   -0.5743  -14.9391    0.0000 C   0  0
   -0.1651  -14.2217    0.0000 C   0  0
   -0.5860  -13.5073    0.0000 C   0  0
   -1.4089  -13.5151    0.0000 C   0  0
   -0.1801  -12.7890    0.0000 C   0  0
    0.6448  -12.7814    0.0000 C   0  0
    1.0507  -12.0632    0.0000 C   0  0
    1.8757  -12.0556    0.0000 N   0  0
    0.6317  -11.3525    0.0000 O   0  0
    2.2948  -12.7662    0.0000 O   0  0
   -2.7271  -15.6359    0.0000 C   0  0
   -3.1548  -16.3392    0.0000 C   0  0
   -2.7625  -17.0608    0.0000 C   0  0
   -1.9374  -17.0842    0.0000 C   0  0
   -1.5063  -16.3797    0.0000 N   0  0
   -1.9002  -15.6518    0.0000 C   0  0
   -0.6816  -16.4016    0.0000 C   0  0
  3  4  1  0
 13 14  1  0
  4  8  2  0
 14 15  2  0
 15 10  1  0
  2  3  2  0
 14 16  1  0
  6  7  1  0
 16 17  2  0
  8  1  1  0
 17 18  1  0
  1  9  1  0
 18 19  1  0
  9  6  2  0
 18 20  2  0
  7  5  2  0
 19 21  1  0
  9 10  1  0
  1 22  1  0
 22 23  1  0
  5  2  1  0
 10 11  2  0
  7  8  1  0
 11 12  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 13  2  0
 26 28  1  0
M  END

><pIC50 value against TTDS00095>
7.60205999132796

><pIC50 value against TTDR01167>
7.10237290870956

$$$$

          08180812472D 1   1.00000     0.00000     0

 35 38  0     1  0            999 V2000
   10.2873  -20.7106    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1098  -20.6999    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5130  -19.9788    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0900  -19.2704    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2639  -19.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8643  -20.0023    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0382  -20.0152    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.4191  -20.9606    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3222  -20.1397    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1403  -21.3637    0.0000 C   0  0  2  0  0  0           0  0  0
   13.8417  -20.9410    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5672  -21.3363    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2730  -20.9067    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9944  -21.3020    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7001  -20.8725    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4215  -21.2678    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1273  -20.8382    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4413  -22.0926    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8682  -22.5913    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8810  -23.4174    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5765  -22.1683    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1727  -23.8404    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4132  -23.5140    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0977  -24.6602    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2943  -24.8453    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0522  -25.6341    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6134  -26.2377    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4168  -26.0526    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6589  -25.2639    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9780  -26.6563    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7760  -27.4569    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2317  -22.7085    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6698  -21.3057    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1481  -22.1886    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8719  -24.1366    0.0000 N   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  6  7  1  0     0  0
  8  9  2  0     0  0
  9  3  1  0     0  0
  8 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 16 18  2  0     0  0
 19 20  1  0     0  0
 19 21  2  0     0  0
 20 22  1  0     0  0
 22 23  2  0     0  0
 24 22  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
 28 30  1  0     0  0
 30 31  1  0     0  0
 23 32  1  0     0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
 10 34  1  6     0  0
 34 19  1  0     0  0
  2 33  1  0     0  0
 33  8  1  0     0  0
 23 35  1  0     0  0
 35 25  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.17392519729917

><pIC50 value against TTDR01167>
6.01322826573375

$$$$

          11280715322D 1   1.00000     0.00000     0

 45 48  0     1  0            999 V2000
    8.4250   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -2.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2042   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5292    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8542    0.7833    0.0000 N   0  0  3  0  0  0           0  0  0
   10.2500   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -1.0125    0.0000 C   0  0  1  0  0  0           0  0  0
   10.4125   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3917   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1667    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2167   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4250   -2.8167    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2167   -0.0250    0.0000 C   0  0  2  0  0  0           0  0  0
   12.6375    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8167    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7292    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2250   -1.8250    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7875   -2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7667   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8792    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8667   -0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   15.4667   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5875   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6292    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7667   -0.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6500   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1167   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0792    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4375    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8750   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7000   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2667    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0000   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6375   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2875   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8750    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7042    3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.3042    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 17  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  4  1  0     0  0
 14 17  1  6     0  0
 18 10  1  0     0  0
 19  1  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22 12  2  0     0  0
 23 33  1  0     0  0
 24 23  2  0     0  0
 25  5  1  0     0  0
  7 26  1  6     0  0
 27  2  1  0     0  0
 28 23  1  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 13 31  1  1     0  0
 18 32  1  6     0  0
 33 38  1  0     0  0
 34 26  1  0     0  0
 35 26  1  0     0  0
 36 25  1  0     0  0
 37 28  1  0     0  0
 38 41  1  0     0  0
 39 32  1  0     0  0
 40 27  1  0     0  0
 41 39  1  0     0  0
 42 30  2  0     0  0
 43 42  1  0     0  0
 44 40  1  0     0  0
 45 34  1  0     0  0
 44 31  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 43 29  2  0     0  0
M  END

><pIC50 value against TTDS00095>
9.39794000867204

><pIC50 value against TTDR01167>
9.39794000867204

$$$$

  SciTegic01161211252D

 34 36  0  0  0  0            999 V2000
   12.8902   -6.8125    0.0000 C   0  0
   12.8891   -7.6398    0.0000 C   0  0
   13.6039   -8.0527    0.0000 C   0  0
   14.3203   -7.6394    0.0000 C   0  0
   14.3175   -6.8088    0.0000 C   0  0
   13.6021   -6.3997    0.0000 C   0  0
   15.0355   -8.0507    0.0000 N   0  0
   15.7493   -7.6371    0.0000 C   0  0
   16.4644   -8.0485    0.0000 C   0  0
   15.7480   -6.8121    0.0000 O   0  0
   17.1750   -7.6333    0.0000 C   0  0
   17.8875   -8.0417    0.0000 C   0  0
   18.6000   -7.6292    0.0000 C   0  0
   19.3125   -8.0375    0.0000 C   0  0
   20.0256   -7.6227    0.0000 C   0  0
   20.7414   -8.0329    0.0000 C   0  0
   21.4546   -7.6182    0.0000 N   0  0
   20.7441   -8.8579    0.0000 O   0  0
   22.1704   -8.0284    0.0000 O   0  0
   12.1743   -8.0518    0.0000 C   0  0
   11.3968   -7.7736    0.0000 N   0  0
   10.8912   -8.4254    0.0000 N   0  0
   11.3549   -9.1079    0.0000 N   0  0
   12.1471   -8.8776    0.0000 C   0  0
   10.9375   -9.8167    0.0000 C   0  0
   10.1139   -9.8068    0.0000 C   0  0
    9.6966  -10.5148    0.0000 C   0  0
   10.1018  -11.2317    0.0000 C   0  0
   10.9286  -11.2361    0.0000 C   0  0
   11.3422  -10.5275    0.0000 C   0  0
    9.6841  -11.9431    0.0000 C   0  0
    8.8592  -11.9371    0.0000 F   0  0
   10.0914  -12.6606    0.0000 F   0  0
    9.2667  -12.6542    0.0000 F   0  0
 16 17  1  0
 16 18  2  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  2 20  1  0
 20 21  1  0
  8 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 30 25  1  0
 14 15  1  0
 28 31  1  0
  3  4  2  0
 31 32  1  0
 15 16  1  0
 31 33  1  0
  7  8  1  0
 31 34  1  0
M  END

><pIC50 value against TTDS00095>
8.06048074738138

><pIC50 value against TTDR01167>
8.53760200210104

$$$$

          11280715292D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    3.5917   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2708   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2708   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4500   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -1.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4125   -2.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0167   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6958   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9875   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9875   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8375   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7083   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7083   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  9  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9 21  1  0     0  0
 10 18  1  0     0  0
 11 15  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15 13  2  0     0  0
 16 12  1  0     0  0
 17  6  1  0     0  0
 18 11  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 22  1  0     0  0
 22 10  1  0     0  0
 23 17  1  0     0  0
 24 25  2  0     0  0
 25 19  1  0     0  0
 16 11  2  0     0  0
 24 20  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.95467702121334

><pIC50 value against TTDR01167>
6.95467702121334

$$$$

  CDK    9/16/09,9:47

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.4486  -18.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474  -19.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622  -19.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787  -19.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8758  -18.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604  -17.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326  -19.6101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185  -19.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5887  -17.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3047  -18.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5856  -17.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0177  -17.9466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7337  -18.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4466  -17.9412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7368  -19.1814    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1626  -18.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8755  -17.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191  -18.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037  -19.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 10 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8 18  2  0  0  0  0 
  5  9  1  0  0  0  0 
  8 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.77469071827414

><pIC50 value against TTDR01167>
6.74472749489669

$$$$

          11280715302D 1   1.00000     0.00000     0

 27 29  0     1  0            999 V2000
   -4.8000   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4083   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6750   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6125   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9875   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2208   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    1.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7708   -0.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9500    0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0917    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -1.1292    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    0.6333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3375    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.0542   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.8167   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2625   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.8792   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.2625   -1.4375    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  7  1  0     0  0
  6  4  2  0     0  0
  7  8  2  0     0  0
  8 13  1  0     0  0
  9  1  1  0     0  0
 10  5  2  0     0  0
 11 16  1  0     0  0
 12  5  1  0     0  0
 13 17  1  0     0  0
 14 11  1  0     0  0
 15 14  1  0     0  0
 16  9  1  0     0  0
 17 21  2  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 15  2  0     0  0
 21 15  1  0     0  0
 22 25  1  0     0  0
 23  4  1  0     0  0
 24  6  1  0     0  0
 16 25  1  1     0  0
 26 23  2  0     0  0
 27 26  1  0     0  0
  6  2  1  0     0  0
 24 27  2  0     0  0
 13 18  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.39794000867204

><pIC50 value against TTDR01167>
7.39794000867204

$$$$

          11280715102D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    2.2667    0.5208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9792    0.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5500    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917    1.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8375    1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6875    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792    2.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8375    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4000    1.3583    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1250    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -1.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.4042    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125    1.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5500    0.5208    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  1  2  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 10  1  0     0  0
  9 16  1  0     0  0
 10  9  2  0     0  0
 11  6  2  0     0  0
 12  3  2  0     0  0
 13  3  1  0     0  0
 14  2  1  0     0  0
 15  6  1  0     0  0
 16 24  2  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
 19 12  1  0     0  0
 20 17  1  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23 21  2  0     0  0
 24 22  1  0     0  0
 25 15  1  0     0  0
 26 10  1  0     0  0
 17 19  2  0     0  0
 16 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.30980391997149

><pIC50 value against TTDR01167>
7.30980391997149

$$$$

          11280715302D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    7.2667    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6292    1.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2375    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7250   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9792    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10 11  1  0     0  0
 11 13  1  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14  7  1  0     0  0
 15  2  1  0     0  0
 16 15  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.44369749923271

><pIC50 value against TTDR01167>
5.44369749923271

$$$$

          11280715032D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    1.5042   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -3.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6292   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -1.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -2.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417   -1.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4542   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -3.4125    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6292   -1.1625    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16 18  2  0     0  0
 17  2  1  0     0  0
 18 15  1  0     0  0
 19 14  2  0     0  0
 20 16  1  0     0  0
 21 13  1  0     0  0
  2  4  1  0     0  0
 19 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.42021640338319

><pIC50 value against TTDR01167>
5.42021640338319

$$$$

          01230816042D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   -4.9656   -8.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3244   -7.7621    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.1612   -8.2207    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.6130   -8.0206    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4085   -8.5193    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8652   -7.8351    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.1638   -7.3682    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6073   -6.7103    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.3288   -6.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8593   -7.0162    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2775   -5.9541    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4577   -5.8615    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9677   -6.5255    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1280   -5.1053    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1432   -6.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7567   -5.7669    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0678   -5.7373    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5057   -6.4364    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3302   -6.4067    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7681   -7.1059    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5926   -7.0762    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3816   -7.8348    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0305   -7.7754    0.0000 O   0  0  0  0  0  0           0  0  0
  8 11  1  0     0  0
  1  2  1  0     0  0
 11 12  1  0     0  0
  1  3  1  0     0  0
 12 13  1  0     0  0
  2  4  1  0     0  0
 12 14  2  0     0  0
  3  5  1  0     0  0
 13 15  1  0     0  0
  4  6  1  0     0  0
 15 16  1  0     0  0
  5  6  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  3  7  1  0     0  0
 18 19  1  0     0  0
  2  9  1  0     0  0
 19 20  1  0     0  0
  6 10  1  0     0  0
 20 21  1  0     0  0
 10  8  1  0     0  0
 20 22  2  0     0  0
  8  9  1  0     0  0
 21 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.81815641205523

><pIC50 value against TTDR01167>
6.99139982823808

$$$$

  CDK    9/16/09,10:4

 32 34  0  0  0  0  0  0  0  0999 V2000
   11.1376    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8551    0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8611   -0.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5665    0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2840    0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9955    0.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7129    0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4244    0.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1418    0.3802    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8486   -0.0321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5533    1.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7363   -0.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1496   -0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4322   -0.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1557   -1.7187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8731   -2.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8791   -2.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1689   -3.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1745   -4.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8925   -4.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6063   -4.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5971   -3.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0449    1.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2367    1.7463    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8291    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3860    0.4198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042    1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    1.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7830    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3566    1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7602    0.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5830    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2  3  1  6  0  0  0 
 20 21  1  0  0  0  0 
  9 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  1 23  2  0  0  0  0 
  5  6  1  0  0  0  0 
  9 12  2  0  0  0  0 
  1  2  1  0  0  0  0 
  3 13  1  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 
 26  1  1  0  0  0  0 
  6  7  1  0  0  0  0 
 25 27  1  0  0  0  0 
 13 14  2  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 15  1  0  0  0  0 
 29 30  2  0  0  0  0 
  7  8  1  0  0  0  0 
 30 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.10237290870956

><pIC50 value against TTDR01167>
6.39794000867204

$$$$

  CDK    9/16/09,10:4

 32 35  0  0  0  0  0  0  0  0999 V2000
    9.8882  -26.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3015  -27.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1265  -27.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067  -22.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3195  -21.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0356  -22.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0353  -23.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7505  -23.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4644  -23.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586  -22.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7429  -21.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7532  -24.2824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4690  -24.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4717  -25.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821  -24.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8223  -21.9778    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387  -22.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8250  -23.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090  -23.0561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137  -22.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021  -21.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779  -21.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631  -22.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785  -23.3610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014  -23.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8073  -26.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0648  -26.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1421  -26.0005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5397  -28.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3647  -28.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1280  -28.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7780  -28.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  2  3  2  0  0  0  0 
  9 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19  4  2  0  0  0  0 
  5  6  1  0  0  0  0 
 17 20  1  0  0  0  0 
 10 11  2  0  0  0  0 
 20 21  2  0  0  0  0 
 11  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
  1  2  1  0  0  0  0 
 22 23  2  0  0  0  0 
  8 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  2  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 14 26  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27  1  2  0  0  0  0 
  1 28  1  0  0  0  0 
 28 14  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 29  1  0  0  0  0 
 13 15  2  0  0  0  0 
 29 30  1  0  0  0  0 
  4 16  1  0  0  0  0 
 29 31  2  0  0  0  0 
  4  5  1  0  0  0  0 
 30 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.79588001734407

><pIC50 value against TTDR01167>
7.34678748622466

$$$$

  SciTegic01161211242D

 19 20  0  0  0  0            999 V2000
    5.5522   -8.4879    0.0000 S   0  0
    6.1963   -7.9734    0.0000 C   0  0
    5.9085   -7.2001    0.0000 C   0  0
    5.0817   -7.2373    0.0000 C   0  0
    4.8657   -8.0326    0.0000 C   0  0
    6.9094   -8.3882    0.0000 C   0  0
    6.9066   -9.2132    0.0000 O   0  0
    7.6252   -7.9781    0.0000 C   0  0
    8.3383   -8.3930    0.0000 F   0  0
    7.6279   -7.1531    0.0000 F   0  0
    8.2995   -7.4981    0.0000 F   0  0
    4.1490   -8.4399    0.0000 C   0  0
    3.4407   -8.0193    0.0000 C   0  0
    2.7240   -8.4265    0.0000 C   0  0
    2.7182   -9.2523    0.0000 C   0  0
    3.4350   -9.6694    0.0000 C   0  0
    4.1487   -9.2599    0.0000 C   0  0
    2.0016   -9.6611    0.0000 C   0  0
    1.2833  -10.0667    0.0000 N   0  0
  4  5  2  0
  8 10  1  0
  5  1  1  0
  8 11  1  0
  1  2  1  0
  5 12  1  0
  2  6  1  0
 12 13  2  0
 13 14  1  0
  6  7  2  0
 14 15  2  0
  2  3  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 17 12  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 18 19  3  0
M  END

><pIC50 value against TTDS00095>
5.56863623584101

><pIC50 value against TTDR01167>
7.38721614328026

$$$$

          11280715212D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    4.0500   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792    2.1958    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3042   -2.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -3.3000    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2625   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6250    2.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7917    2.3708    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8042    3.0083    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1542    1.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0042   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -6.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -6.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -6.7667    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  9  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  1  0     0  0
  9 17  1  0     0  0
 10  3  1  0     0  0
 11  8  2  0     0  0
 12  9  2  0     0  0
 13  4  1  0     0  0
 14  4  1  0     0  0
 15  4  1  0     0  0
 16  8  1  0     0  0
 17 21  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 25 18  1  0     0  0
 26 24  1  0     0  0
  3  7  2  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.50863830616573

><pIC50 value against TTDR01167>
6.50863830616573

$$$$

  CDK    9/16/09,9:47

 17 17  0  0  0  0  0  0  0  0999 V2000
   17.0111   -7.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0099   -8.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7247   -9.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4412   -8.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4383   -7.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7229   -7.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2951   -9.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5810   -8.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1512   -7.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8672   -7.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1481   -6.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5802   -7.3466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.2962   -7.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2993   -8.5814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7251   -7.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4380   -7.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0091   -7.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 10 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
  2  7  1  0  0  0  0 
 17 15  1  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 
M  END

><pIC50 value against TTDS00095>
6.43415218132648

><pIC50 value against TTDR01167>
6.87942606879415

$$$$

          11280715302D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
   -3.4583   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8583   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6125    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458    1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0333    3.4333    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3583    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4375    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2875   -0.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6958    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2750   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    0.0208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5083    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -1.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8958   -2.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9667   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -0.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7625   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1083   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8750   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9375   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3208   -2.9542    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 23  1  0     0  0
  5 19  1  0     0  0
  6  9  2  0     0  0
  7  8  1  0     0  0
  8 10  2  0     0  0
  9  1  1  0     0  0
 10 22  1  0     0  0
 11  4  1  0     0  0
 12 13  1  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  4  2  0     0  0
 16 14  2  0     0  0
 17  2  1  0     0  0
 18  7  2  0     0  0
 19 11  1  0     0  0
 20  7  1  0     0  0
 21 25  1  0     0  0
 22 28  2  0     0  0
 23 32  1  0     0  0
 24 21  1  0     0  0
 25 17  1  0     0  0
 26 24  1  0     0  0
 27 29  2  0     0  0
 28 30  1  0     0  0
 29 26  1  0     0  0
 30 26  2  0     0  0
 31 20  1  0     0  0
 32 34  1  0     0  0
 33  6  1  0     0  0
 34 21  1  0     0  0
 35  9  1  0     0  0
 36 37  1  0     0  0
 37 35  2  0     0  0
  2  6  1  0     0  0
 33 36  2  0     0  0
 27 22  1  0     0  0
 12 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.43179827593301

><pIC50 value against TTDR01167>
6.43179827593301

$$$$

  SciTegic12011113442D

 21 22  0  0  0  0            999 V2000
    2.9206  -28.1027    0.0000 C   0  0
    3.6370  -27.6894    0.0000 C   0  0
    3.6341  -26.8588    0.0000 C   0  0
    2.9188  -26.4497    0.0000 C   0  0
    2.2057  -27.6898    0.0000 C   0  0
    2.2070  -26.8609    0.0000 C   0  0
    1.4190  -26.6036    0.0000 O   0  0
    0.9307  -27.2735    0.0000 C   0  0
    1.4170  -27.9447    0.0000 O   0  0
    4.3471  -26.4436    0.0000 C   0  0
    5.0631  -26.8534    0.0000 C   0  0
    5.7760  -26.4383    0.0000 C   0  0
    6.4920  -26.8481    0.0000 C   0  0
    7.2049  -26.4329    0.0000 C   0  0
    7.9209  -26.8427    0.0000 C   0  0
    8.6339  -26.4275    0.0000 C   0  0
    9.3499  -26.8373    0.0000 C   0  0
   10.0628  -26.4221    0.0000 C   0  0
   10.0597  -25.5971    0.0000 O   0  0
   10.7788  -26.8319    0.0000 N   0  0
   11.4917  -26.4167    0.0000 O   0  0
  3 10  1  0
  5  6  2  0
 10 11  1  0
  1  2  2  0
 11 12  1  0
  5  1  1  0
 12 13  1  0
  2  3  1  0
 13 14  1  0
 14 15  2  0
  3  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  1  0
 18 19  2  0
  9  5  1  0
 18 20  1  0
  4  6  1  0
 20 21  1  0
M  END

><pIC50 value against TTDS00095>
5.79317412396815

><pIC50 value against TTDR01167>
5.64781748188864

$$$$

  SciTegic01091216402D

 36 36  0  0  0  0            999 V2000
    6.7204   -7.8040    0.0000 C   0  0  2  0  0  0
    6.4667   -8.5888    0.0000 C   0  0
    5.6277   -8.6182    0.0000 C   0  0
    5.3608   -9.3982    0.0000 N   0  0
    4.5296   -9.4007    0.0000 C   0  0  1  0  0  0
    4.2620   -8.6181    0.0000 C   0  0
    3.4478   -8.5884    0.0000 N   0  0
    3.2067   -7.8104    0.0000 C   0  0  1  0  0  0
    3.8579   -7.3231    0.0000 C   0  0
    3.6132   -6.5487    0.0000 N   0  0
    4.9401   -6.5109    0.0000 C   0  0  2  0  0  0
    5.6003   -6.0291    0.0000 C   0  0
    6.2863   -6.5222    0.0000 C   0  0
    6.0526   -7.3119    0.0000 O   0  0
    4.9578   -7.3357    0.0000 O   0  0
    4.2344   -5.2334    0.0000 C   0  0  2  0  0  0
    4.9359   -4.7991    0.0000 C   0  0
    3.5076   -4.8431    0.0000 C   0  0
    4.9104   -3.9745    0.0000 C   0  0
    4.6433   -7.5758    0.0000 O   0  0
    4.7539   -7.9558    0.0000 O   0  0
    4.1163  -10.1146    0.0000 C   0  0
    3.2913  -10.1136    0.0000 C   0  0
    2.8797   -9.3986    0.0000 S   0  0
    5.1364   -7.9555    0.0000 O   0  0
    7.0668   -6.2549    0.0000 O   0  0
    2.4885   -7.4044    0.0000 C   0  0
    7.5057   -7.5511    0.0000 C   0  0
    8.1174   -8.1048    0.0000 C   0  0
    8.9027   -7.8519    0.0000 C   0  0
    9.5143   -8.4055    0.0000 C   0  0
    9.3407   -9.2121    0.0000 S   0  0
    1.7779   -7.8235    0.0000 S   0  0
    4.2599   -6.0580    0.0000 C   0  0  1  0  0  0
    3.5454   -5.6455    0.0000 H   0  0
    2.0547   -9.3975    0.0000 C   0  0
 16 17  1  0
  4  5  1  0
 16 18  1  1
  5  6  1  0
 17 19  1  0
  6  7  1  0
  9 20  2  0
  3  4  1  0
  6 21  2  0
  8  9  1  0
  5 22  1  6
  9 10  1  0
 22 23  1  0
 34 10  1  0
 23 24  1  0
  7  8  1  0
 11 12  1  0
 12 13  1  0
  3 25  2  0
 13 14  1  0
 13 26  2  0
 11 34  1  0
  8 27  1  6
  1 14  1  0
  1 28  1  6
 28 29  2  0
 11 15  1  6
 29 30  1  0
  1  2  1  0
 30 31  1  0
 34 16  1  0
 31 32  1  0
  2  3  1  0
 27 33  1  0
 34 35  1  1
 24 36  1  0
M  END

><pIC50 value against TTDS00095>
7.85387196432176

><pIC50 value against TTDR01167>
6.42021640338319

$$$$

  SciTegic12011116202D

 45 48  0  0  1  0            999 V2000
    8.2667   -1.7375    0.0000 C   0  0
    5.6792   -2.0750    0.0000 C   0  0
    5.6792   -2.6750    0.0000 N   0  0
    7.7542   -2.0417    0.0000 C   0  0  2  0  0  0
    8.2625   -1.1417    0.0000 C   0  0
    8.7917   -2.0375    0.0000 C   0  0
    6.7167   -2.0542    0.0000 N   0  0
    7.7625   -2.6750    0.0000 N   0  0
    7.2292   -1.7500    0.0000 C   0  0
    9.3042   -1.7292    0.0000 N   0  0
    6.2042   -3.5750    0.0000 C   0  0
    8.7750   -0.8375    0.0000 C   0  0
    6.1917   -1.7625    0.0000 C   0  0  1  0  0  0
    6.7250   -3.2750    0.0000 N   0  0
    7.7625   -3.2750    0.0000 C   0  0
    9.3000   -1.1292    0.0000 C   0  0
    5.6792   -3.2750    0.0000 C   0  0  1  0  0  0
    7.2417   -3.5750    0.0000 C   0  0  2  0  0  0
    5.1542   -1.7750    0.0000 O   0  0
    7.7375   -0.8500    0.0000 O   0  0
    7.2250   -1.1500    0.0000 O   0  0
    6.2042   -4.1750    0.0000 O   0  0
    8.2792   -3.5750    0.0000 O   0  0
    6.1875   -1.1625    0.0000 C   0  0  1  0  0  0
    9.8417   -5.0750    0.0000 O   0  0
    5.1625   -2.3750    0.0000 C   0  0
    9.8417   -4.4750    0.0000 C   0  0
    9.8292   -2.0250    0.0000 C   0  0
    8.7625   -0.2375    0.0000 C   0  0
    9.8125   -0.8250    0.0000 C   0  0
    5.1625   -3.5750    0.0000 C   0  0
    7.2417   -4.1750    0.0000 C   0  0
   10.3625   -4.1750    0.0000 C   0  0
    9.3167   -4.1750    0.0000 C   0  0
    5.6625   -0.8750    0.0000 C   0  0
    6.7000   -0.8542    0.0000 C   0  0
    7.7625   -4.4750    0.0000 C   0  0
    4.6500   -2.6750    0.0000 C   0  0
    8.8000   -4.4750    0.0000 C   0  0
    9.2750    0.0750    0.0000 C   0  0
    8.2792   -4.1750    0.0000 C   0  0
    9.8042   -0.2167    0.0000 C   0  0
   10.8792   -4.4750    0.0000 C   0  0
    4.6500   -3.2750    0.0000 C   0  0
    5.6542   -0.2750    0.0000 C   0  0
  2 13  1  0
  3  2  1  0
  4  1  1  6
  5  1  1  0
  6  1  2  0
  7  9  1  0
  8  4  1  0
  9  4  1  0
 10  6  1  0
 11 14  1  0
 12  5  1  0
 13  7  1  0
 14 18  1  0
 15  8  1  0
 16 10  1  0
 17  3  1  0
 18 15  1  0
 19  2  2  0
 20  5  2  0
 21  9  2  0
 22 11  2  0
 23 15  2  0
 13 24  1  6
 25 27  2  0
 26  3  1  0
 27 34  1  0
 28 10  1  0
 29 12  1  0
 30 16  1  0
 17 31  1  1
 18 32  1  6
 33 27  1  0
 34 39  1  0
 35 24  1  0
 24 36  1  1
 37 32  1  0
 38 26  1  0
 39 41  1  0
 40 29  2  0
 41 37  1  0
 42 30  2  0
 43 33  1  0
 44 38  1  0
 45 35  1  0
 16 12  2  0
 42 40  1  0
 17 11  1  0
 31 44  1  0
M  END

><pIC50 value against TTDS00095>
6.66958622665081

><pIC50 value against TTDR01167>
6.66958622665081

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    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  6  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 16  1  0     0  0
 10  1  2  0     0  0
 11  8  1  0     0  0
 12  9  2  0     0  0
 13 11  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 21  1  0     0  0
 17  8  2  0     0  0
 18  6  1  0     0  0
 19 11  2  0     0  0
 20 14  1  0     0  0
 21 23  1  0     0  0
 22 15  2  0     0  0
 23 20  1  0     0  0
 24 17  1  0     0  0
 25 22  1  0     0  0
 26 24  2  0     0  0
  5  4  2  0     0  0
 18 25  2  0     0  0
 19 26  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.30102999566398

><pIC50 value against TTDR01167>
5.30102999566398

$$$$

          03140815512D 1   1.00000     0.00000     0

 31 31  0     1  0            999 V2000
   -1.8150  -20.6708    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1005  -20.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3861  -20.6708    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1005  -19.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4354  -20.6662    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8519  -21.3784    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5584  -21.7891    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2693  -21.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1412  -22.4996    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5486  -23.2170    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3735  -23.2231    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1308  -23.9285    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3025  -23.9250    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.4125  -23.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0046  -22.7975    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8296  -22.7975    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4216  -22.0825    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2466  -22.0778    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.6675  -20.6846    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6721  -21.5096    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9599  -21.9260    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0891  -22.2200    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.8891  -24.4521    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0671  -22.9441    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0691  -23.7691    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7846  -24.1798    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9141  -22.2153    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8439  -19.9495    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6689  -19.9448    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4275  -19.2373    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5951  -21.4659    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
  7  9  1  0     0  0
 17 18  1  0     0  0
  3  5  1  0     0  0
  1 19  1  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
  2  3  1  0     0  0
 20 21  2  0     0  0
 10 11  2  0     0  0
 20 22  1  0     0  0
  5  6  1  0     0  0
 13 23  1  0     0  0
 10 12  1  0     0  0
 22 24  1  0     0  0
  1  2  1  0     0  0
 24 25  1  0     0  0
 12 13  1  0     0  0
 25 26  2  0     0  0
 23 25  1  0     0  0
  6  7  1  0     0  0
 22 27  1  6     0  0
 13 14  1  1     0  0
  5 28  1  6     0  0
  2  4  2  0     0  0
 28 29  1  0     0  0
 14 15  2  0     0  0
 28 30  1  0     0  0
  6  8  2  0     0  0
  1 31  1  1     0  0
M  END

><pIC50 value against TTDS00095>
7.75696195131371

><pIC50 value against TTDR01167>
5.30785839063322

$$$$

          11280715322D 1   1.00000     0.00000     0

 27 27  0     0  0            999 V2000
    3.8375   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -1.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8375    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792   -1.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5500    0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2667   -0.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2625   -0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -0.3000    0.0000 S   0  0  0  0  0  0           0  0  0
    8.1167   -0.7125    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5542    2.1708    0.0000 Br  0  0  0  0  0  0           0  0  0
   11.6917   -0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4125    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8375   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    3.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5500   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1250   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  1  2  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  7 14  1  0     0  0
  8  9  2  0     0  0
  9  6  1  0     0  0
 10  3  2  0     0  0
 11  2  2  0     0  0
 12 24  1  0     0  0
 13  2  1  0     0  0
 14 19  2  0     0  0
 15 21  1  0     0  0
 16 15  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  9  1  0     0  0
 20  4  1  0     0  0
 21 25  1  0     0  0
 22 16  1  0     0  0
 23  7  1  0     0  0
 24 22  1  0     0  0
 25 13  1  0     0  0
 26 18  1  0     0  0
 27 26  1  0     0  0
  7  5  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.10237290870956

><pIC50 value against TTDR01167>
7.10237290870956

$$$$

  CDK    9/16/09,9:47

 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.9056   -1.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068   -2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784   -1.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937   -0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -0.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635   -0.8549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795   -1.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924   -0.8495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826   -2.0897    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084   -1.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214   -0.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216   -2.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  4  5  1  0  0  0  0 
  8 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.15552282425432

><pIC50 value against TTDR01167>
5.90308998699194

$$$$

  CDK    9/16/09,10:4

 36 38  0  0  0  0  0  0  0  0999 V2000
   -0.5729   -8.0810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375   -7.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550   -8.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315   -6.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -8.8963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665   -7.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -8.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955   -7.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -8.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245   -7.6327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -8.0401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488   -8.4523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -7.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -8.7585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542   -7.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742   -6.7884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272   -7.8907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495   -9.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556  -10.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680   -8.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730  -10.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791  -11.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688  -11.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744  -12.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924  -13.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062  -12.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971  -11.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315   -7.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -6.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -7.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850   -6.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6089   -6.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -7.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669   -8.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444   -7.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277   -7.3287    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  5 18  1  0  0  0  0 
  3  5  1  6  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  2  3  1  0  0  0  0 
 19 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  3  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
 11 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 11 14  2  0  0  0  0 
  2  4  2  0  0  0  0 
 28 29  2  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 30 31  2  0  0  0  0 
  7  8  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 16 29  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
 28 30  1  0  0  0  0 
 17 15  2  0  0  0  0 
 33 36  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.82390874094432

><pIC50 value against TTDR01167>
6.60205999132796

$$$$

          11280715212D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    7.9250    1.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2125    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917    1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6417    2.2458    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3417    1.1083    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5042    2.5458    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9250   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -3.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2125   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -6.0417    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  3  3  0     0  0
  5 11  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11 15  1  0     0  0
 12 14  2  0     0  0
 13 16  1  0     0  0
 14 13  1  0     0  0
 15 13  2  0     0  0
 16 20  1  0     0  0
 17  4  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 22  1  0     0  0
 21 17  1  0     0  0
 22 21  1  0     0  0
 23 18  1  0     0  0
 24 19  2  0     0  0
 25 24  1  0     0  0
  5 12  1  0     0  0
 25 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.06550154875643

><pIC50 value against TTDR01167>
5.06550154875643

$$$$

  CDK    9/16/09,10:1

 36 38  0  0  0  0  0  0  0  0999 V2000
   14.0203  -19.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7355  -19.8382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4493  -19.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1644  -19.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4480  -18.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8782  -19.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5933  -19.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3072  -19.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0223  -19.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7361  -19.4179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4512  -19.8293    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.1625  -20.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8638  -19.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0411  -20.5451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1657  -20.6610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4519  -21.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4532  -21.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7367  -20.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393  -22.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0242  -21.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0249  -21.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106  -20.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5958  -21.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5998  -21.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3146  -22.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5922  -18.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5962  -19.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3110  -19.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3070  -18.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0195  -18.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7320  -18.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7332  -17.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0160  -16.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3065  -17.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8838  -19.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1673  -19.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  2  0  0  0  0 
 17 19  1  0  0  0  0 
  9 10  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 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  4  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 11 12  2  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  1 30  2  0  0  0  0 
 11 13  2  0  0  0  0 
 29 26  2  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28  1  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4 15  1  6  0  0  0 
 29 30  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 16 17  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 29  1  0  0  0  0 
  8  9  1  0  0  0  0 
 27 35  1  0  0  0  0 
 16 18  2  0  0  0  0 
 35 36  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.33724216831843

><pIC50 value against TTDR01167>
7.22184874961636

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
   10.9298  -24.6284    0.0000 C   0  0
   10.1073  -24.6399    0.0000 C   0  0
    9.7071  -25.3605    0.0000 C   0  0
   10.1318  -26.0688    0.0000 C   0  0
   10.9609  -26.0520    0.0000 C   0  0
   11.3573  -25.3309    0.0000 C   0  0
   11.3290  -23.9064    0.0000 C   0  0
   12.1538  -23.8910    0.0000 C   0  0
   12.8156  -24.4006    0.0000 N   0  0
   13.2642  -23.1324    0.0000 C   0  0
   12.4320  -23.1087    0.0000 N   0  0
   13.5002  -23.9270    0.0000 C   0  0
   14.2119  -24.3443    0.0000 C   0  0
   14.2052  -25.1692    0.0000 C   0  0
   14.9165  -25.5856    0.0000 C   0  0
   15.6343  -25.1772    0.0000 C   0  0
   15.6364  -24.3479    0.0000 C   0  0
   14.9245  -23.9351    0.0000 C   0  0
   16.3517  -23.9369    0.0000 C   0  0
   17.0653  -24.3510    0.0000 C   0  0
   17.7807  -23.9400    0.0000 C   0  0
   18.4942  -24.3541    0.0000 N   0  0
   17.7824  -23.1150    0.0000 O   0  0
   18.4925  -25.1791    0.0000 O   0  0
   13.7669  -22.4783    0.0000 C   0  0
   12.7958  -25.2254    0.0000 C   0  0  2  0  0  0
   12.0703  -25.6192    0.0000 C   0  0
   12.0486  -26.4403    0.0000 C   0  0
   12.7511  -26.8736    0.0000 C   0  0
   13.4770  -26.4796    0.0000 N   0  0
   13.5005  -25.6523    0.0000 C   0  0
   14.1800  -26.9114    0.0000 C   0  0
   14.1574  -27.7361    0.0000 C   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11  8  2  0
 17 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  1  0
 10 11  1  0
 21 23  2  0
  8  9  1  0
 22 24  1  0
  9 12  1  0
 10 25  1  0
 12 10  2  0
 26  9  1  1
 26 27  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  1  7  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 14 15  1  0
 30 32  1  0
  3  4  2  0
 32 33  1  0
M  END

><pIC50 value against TTDS00095>
6.92081875395237

><pIC50 value against TTDR01167>
6.30102999566398

$$$$

          11280715322D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    0.6667   -1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7542   -1.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4667   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792    0.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1875   -1.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9000   -0.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6167   -0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5458   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -1.9917    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  2  1  0     0  0
  6  4  2  0     0  0
  7 15  1  0     0  0
  8  3  2  0     0  0
  9  7  2  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 19 20  1  0     0  0
 20 18  1  0     0  0
 21 13  2  0     0  0
 22 21  1  0     0  0
  6  5  1  0     0  0
 22 14  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.52870828894106

><pIC50 value against TTDR01167>
7.52870828894106

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
   -0.9958   -0.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1375    1.4000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2958    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292    0.1583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167    2.2083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7208    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4250   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500    2.2333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7042    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8583   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1250   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8500   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  8  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  3  2  0     0  0
 11  5  2  0     0  0
 12  7  2  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
 16 22  1  0     0  0
 17  4  2  0     0  0
 18  7  1  0     0  0
 19  9  2  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 25  1  0     0  0
 23 18  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 17  1  0     0  0
 27 20  1  0     0  0
 28 21  2  0     0  0
 29 26  2  0     0  0
 30 28  1  0     0  0
 13 10  1  0     0  0
 30 27  2  0     0  0
 19 29  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDR01167>
5.30102999566398

$$$$

  CDK    9/16/09,9:47

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.1030  -18.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159  -17.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320  -18.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128  -16.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449  -17.7274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609  -18.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738  -17.7220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640  -18.9622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898  -18.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929  -18.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498  -17.8188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995  -18.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843  -19.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220  -18.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167  -18.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175  -17.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307  -18.4341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456  -18.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0597  -18.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729  -18.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4865  -18.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861  -19.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662  -19.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555  -19.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14  1  2  0  0  0  0 
  2  4  2  0  0  0  0 
 12 15  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
  7  9  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  1 11  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.46852108295774

><pIC50 value against TTDR01167>
7.35654732351381

$$$$

  CDK    9/16/09,9:47

 26 27  0  0  0  0  0  0  0  0999 V2000
   19.7591   -2.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7580   -2.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4728   -3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1892   -2.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1864   -2.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4710   -1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8993   -1.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6153   -2.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8962   -0.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3282   -1.6191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.0442   -2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7571   -1.6137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.0473   -2.8539    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.4732   -2.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4763   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0445   -1.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0444   -0.8059    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0375    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8693   -0.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2194   -0.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7560    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7495    1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0295    1.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3146    1.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3246    0.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0216    2.4919    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 11 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  2  0  0  0  0 
  8 10  1  0  0  0  0 
 18 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 18  1  0  0  0  0 
  6  1  1  0  0  0  0 
 23 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.46092390120722

><pIC50 value against TTDR01167>
5.90308998699194

$$$$

  CDK    9/16/09,10:5

 23 24  0  0  0  0  0  0  0  0999 V2000
    8.9569   -9.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9557  -10.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6706  -10.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3870  -10.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3841   -9.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6688   -9.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0971   -9.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8131   -9.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5260   -9.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2420   -9.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5229   -8.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9549   -9.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2409  -10.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2403  -11.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5255  -11.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114  -11.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0966  -11.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963  -12.7901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835  -13.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814  -14.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0925  -14.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8075  -14.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114  -13.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
 10 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
  2 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
 18 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  2  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 
M  END

><pIC50 value against TTDS00095>
5.51427857351842

><pIC50 value against TTDR01167>
6.5185573714977

$$$$

          05270816392D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
   -0.5086   -2.7363    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2235   -2.3631    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0961   -1.5517    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7173   -1.4222    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0862   -2.1545    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0300   -4.3003    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2944   -3.9312    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2470   -3.1076    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9334   -2.6573    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9589   -2.7368    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0051   -3.5606    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6921   -4.0939    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5720   -4.9549    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7671   -5.2878    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6080   -4.3815    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6553   -5.2051    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0332   -5.6597    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2613   -5.4913    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4520   -3.6659    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2030   -4.1121    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9587   -3.6868    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7076   -4.1288    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4695   -3.7056    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2184   -4.1477    0.0000 S   0  0  0  0  0  0           0  0  0
    6.9783   -3.7202    0.0000 S   0  0  0  0  0  0           0  0  0
    7.7252   -4.1686    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7106   -5.0346    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4608   -5.4808    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2217   -5.0534    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2297   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4790   -3.7371    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6503   -2.2908    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7185   -3.8458    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.4529   -4.2143    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6692   -3.0263    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4257   -6.3386    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5699   -6.2725    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8487   -1.8061    0.0000 H   0  0  0  0  0  0           0  0  0
   -1.4077   -5.5826    0.0000 O   0  0  0  0  0  0           0  0  0
 12 19  1  1     0  0
  2 10  1  0     0  0
 19 20  1  0     0  0
  5  1  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  2  1  1  0     0  0
 22 23  1  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
  7  6  1  1     0  0
 26 27  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
  7 15  1  0     0  0
 29 30  1  0     0  0
  7  8  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 15 16  1  0     0  0
 10 32  2  0     0  0
  3  4  1  0     0  0
  6 33  1  0     0  0
 16 17  1  0     0  0
 33 34  1  0     0  0
 17 14  1  0     0  0
 33 35  1  0     0  0
  8  1  1  0     0  0
 17 36  1  0     0  0
  8  9  2  0     0  0
 17 37  1  0     0  0
 13 18  2  0     0  0
  2 38  1  1     0  0
  4  5  1  0     0  0
 16 39  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.23657200643706

><pIC50 value against TTDR01167>
6.63827216398241

$$$$

  SciTegic01161211242D

 41 43  0  0  0  0            999 V2000
    8.0303   -7.7058    0.0000 N   0  0
    8.7443   -7.2929    0.0000 C   0  0  2  0  0  0
    9.4582   -7.7058    0.0000 C   0  0
    8.7443   -6.4671    0.0000 C   0  0
    9.4582   -8.5316    0.0000 O   0  0
   10.1723   -7.2929    0.0000 N   0  0
   10.8905   -7.7058    0.0000 C   0  0  1  0  0  0
   11.6045   -7.2929    0.0000 C   0  0
   10.8905   -8.5316    0.0000 C   0  0
   10.1723   -8.9445    0.0000 N   0  0
   11.6045   -8.9445    0.0000 O   0  0
   12.3186   -7.7058    0.0000 C   0  0
   13.0368   -7.2929    0.0000 C   0  0
   13.7508   -7.7058    0.0000 C   0  0
   14.4647   -7.2929    0.0000 C   0  0
   15.1788   -7.7058    0.0000 C   0  0
   15.1788   -8.5316    0.0000 O   0  0
   10.1723   -9.7703    0.0000 C   0  0  2  0  0  0
    9.4582  -10.1831    0.0000 C   0  0
   10.8905  -10.1831    0.0000 C   0  0
   10.8905  -11.0089    0.0000 C   0  0
    8.7443   -9.7703    0.0000 N   0  0
    9.4582  -11.0089    0.0000 O   0  0
    8.0303  -10.1831    0.0000 C   0  0  1  0  0  0
    8.0303  -11.0089    0.0000 C   0  0
    7.3121  -11.4218    0.0000 C   0  0
    7.3121  -12.2476    0.0000 C   0  0
    6.5980  -11.0089    0.0000 C   0  0
    7.3121   -9.7703    0.0000 C   0  0
    7.3121   -8.9445    0.0000 C   0  0
    6.6579   -8.5812    0.0000 O   0  0
   10.1733  -11.4204    0.0000 C   0  0
   10.1729  -12.2454    0.0000 C   0  0
   10.8886  -12.6590    0.0000 C   0  0
   11.6030  -11.4180    0.0000 C   0  0
   11.6046  -12.2415    0.0000 C   0  0
   12.3175  -12.6500    0.0000 C   0  0
   13.0290  -12.2362    0.0000 C   0  0
   13.0233  -11.4097    0.0000 C   0  0
   12.3100  -11.0049    0.0000 C   0  0
   15.9014   -7.2890    0.0000 O   0  0
 20 21  1  0
  9 11  2  0
 19 22  1  0
  3  6  1  0
 19 23  2  0
  8 12  1  0
 22 24  1  0
  1  2  1  0
 24 25  1  1
 12 13  1  0
 25 26  1  0
  6  7  1  0
 26 27  1  0
 13 14  1  0
 26 28  1  0
  2  4  1  1
 24 29  1  0
 14 15  1  0
 29 30  1  0
 30  1  1  0
  7  8  1  1
 30 31  2  0
 15 16  1  0
 21 32  2  0
 32 33  1  0
 16 17  2  0
 33 34  2  0
 34 36  1  0
 35 21  1  0
  7  9  1  0
 10 18  1  0
 35 36  1  0
  3  5  2  0
 36 37  2  0
 18 19  1  0
 37 38  1  0
  9 10  1  0
 38 39  2  0
 18 20  1  1
 39 40  1  0
 40 35  2  0
  2  3  1  0
 16 41  1  0
M  END

><pIC50 value against TTDS00095>
6.69897000433602

><pIC50 value against TTDR01167>
5.30980391997149

$$$$

  CDK    9/16/09,9:57

 37 40  0  0  0  0  0  0  0  0999 V2000
    5.0158  -25.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306  -24.6323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214  -24.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097  -25.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645  -25.7926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924  -25.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051  -24.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837  -24.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283  -25.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4403  -25.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523  -25.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8643  -25.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764  -25.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2884  -25.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0004  -25.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7124  -25.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302  -26.6891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0023  -26.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474  -27.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1625  -26.6857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4494  -27.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327  -28.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327  -29.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4480  -29.5752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1649  -29.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665  -28.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468  -30.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606  -26.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408  -26.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507  -25.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297  -25.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981  -26.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934  -26.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125  -26.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295  -25.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1446  -25.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8616  -25.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28  6  1  0  0  0  0 
 15 18  2  0  0  0  0 
  4  6  1  0  0  0  0 
 17 19  1  0  0  0  0 
  3  4  2  0  0  0  0 
 19 20  2  0  0  0  0 
  1  9  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 26  1  0  0  0  0 
 22 23  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 
 11 12  1  0  0  0  0 
 24 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 28 29  2  0  0  0  0 
 12 13  1  0  0  0  0 
  6  7  2  0  0  0  0 
 29 30  1  0  0  0  0 
 13 14  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 
 14 15  1  0  0  0  0 
 32 33  1  0  0  0  0 
  7  8  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 29  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 35  1  0  0  0  0 
  8 30  2  0  0  0  0 
 35 36  1  0  0  0  0 
  9 17  1  6  0  0  0 
 36 37  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.13076828026902

><pIC50 value against TTDR01167>
5.45593195564972

$$$$

          11280715532D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   -3.9083    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1963   -0.7000    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4843   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4843    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1963    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1963   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9108   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6239   -1.5206    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3379   -1.9324    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3384   -2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6189   -3.1706    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9078   -2.7564    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7686    0.9437    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0554    0.5291    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3397    0.9396    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3752    0.5258    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3356    1.7654    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0901    0.9376    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7704   -0.7052    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
  3  4  1  0     0  0
 10 11  2  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5  6  2  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  5 14  1  0     0  0
  3  7  1  0     0  0
 14 15  1  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
  1  6  1  0     0  0
 16 17  1  0     0  0
 16 18  2  0     0  0
  8  9  2  0     0  0
 17 19  1  0     0  0
  2  3  1  0     0  0
  4 20  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.17392519729917

><pIC50 value against TTDR01167>
6.17392519729917

$$$$

          11280715252D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    5.7667   -2.2750    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0625   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -3.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7792   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -2.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9583   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9000   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7 18  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  5  2  0     0  0
 12  6  1  0     0  0
 13  4  2  0     0  0
 14  7  2  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 17  1  1  0     0  0
 18 22  1  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 17  1  0     0  0
 22 24  1  0     0  0
 23 21  1  0     0  0
 24 23  1  0     0  0
 25 19  2  0     0  0
 26 20  2  0     0  0
 11 15  1  0     0  0
 25 26  1  0     0  0
 10 12  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.21467016498923

><pIC50 value against TTDR01167>
6.21467016498923

$$$$

  SciTegic10121214052D

 54 57  0  0  1  0            999 V2000
    1.8167    0.5083    0.0000 N   0  0
    4.6792    0.5458    0.0000 C   0  0
    5.8417   -0.1292    0.0000 N   0  0
    1.0917   -2.3667    0.0000 C   0  0
    3.2542   -1.0875    0.0000 N   0  0
    2.5292    0.9333    0.0000 C   0  0
    1.8167   -1.8792    0.0000 N   0  0
    0.3917   -1.1250    0.0000 N   0  0
    5.0167   -0.2125    0.0000 C   0  0
    0.3750    0.4958    0.0000 C   0  0
    3.2542   -1.9500    0.0000 C   0  0
    1.0792    0.9125    0.0000 C   0  0  2  0  0  0
    3.2292    0.5250    0.0000 C   0  0  2  0  0  0
    6.0125    0.6833    0.0000 C   0  0
    5.3042    1.1000    0.0000 C   0  0
    0.3917   -1.9500    0.0000 C   0  0  2  0  0  0
    0.3750   -0.3167    0.0000 C   0  0
    3.9542    0.9458    0.0000 C   0  0
    2.5417   -2.3667    0.0000 C   0  0  2  0  0  0
    7.4917   -3.5792    0.0000 C   0  0
    1.0917   -3.1917    0.0000 O   0  0
   -0.3500    0.9125    0.0000 O   0  0
    2.5042    1.7583    0.0000 O   0  0
    3.9750   -2.3667    0.0000 O   0  0
    6.8042   -3.1792    0.0000 S   0  0
    7.4917   -4.3792    0.0000 O   0  0
    6.4000   -0.7542    0.0000 O   0  0
    1.0792    1.7583    0.0000 C   0  0  2  0  0  0
   -0.3333   -0.7042    0.0000 C   0  0
    6.7375    1.1000    0.0000 C   0  0
    5.3042    1.9250    0.0000 C   0  0
    6.0917   -3.5792    0.0000 C   0  0
   -0.3333   -2.3542    0.0000 C   0  0
    2.5292   -3.1917    0.0000 C   0  0
    8.2042   -3.1792    0.0000 C   0  0
    0.3542    2.1583    0.0000 C   0  0
    1.7875    2.1750    0.0000 C   0  0
    6.4000   -1.5792    0.0000 C   0  0
    6.0917   -4.3792    0.0000 C   0  0
    5.3542   -3.1542    0.0000 C   0  0
    3.2542   -3.6000    0.0000 C   0  0
   -1.0458   -1.1250    0.0000 C   0  0
    4.6792   -3.6000    0.0000 C   0  0
    3.9750   -3.1917    0.0000 C   0  0
    6.7375    1.9250    0.0000 C   0  0
    6.0125    2.3458    0.0000 C   0  0
    0.3542    2.9833    0.0000 C   0  0
   -1.0458   -1.9500    0.0000 C   0  0
    5.3917   -4.7917    0.0000 C   0  0
    1.7619    1.3757    0.0000 H   0  0
    3.2887    1.3479    0.0000 H   0  0
    0.3800   -2.7749    0.0000 H   0  0
    3.2266   -2.8266    0.0000 H   0  0
    1.0678    2.5832    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20 25  1  0
 21  4  2  0
 22 10  2  0
 23  6  2  0
 24 11  2  0
 25 32  1  0
 26 20  2  0
 27  3  1  0
 12 28  1  6
 29  8  1  0
 30 14  2  0
 31 15  2  0
 32 40  1  0
 16 33  1  1
 19 34  1  6
 35 20  1  0
 36 28  1  0
 28 37  1  6
 38 27  1  0
 39 32  1  0
 40 43  1  0
 41 34  1  0
 42 29  1  0
 43 44  1  0
 44 41  1  0
 45 46  2  0
 46 31  1  0
 47 36  1  0
 48 42  1  0
 49 39  1  0
 14  3  1  0
  4  7  1  0
 33 48  1  0
 45 30  1  0
 12 50  1  1
 13 51  1  1
 16 52  1  6
 19 53  1  1
 28 54  1  1
M  END

><pIC50 value against TTDS00095>
7.13667713987954

><pIC50 value against TTDR01167>
7.13667713987954

$$$$

  CDK    9/16/09,9:44

 28 31  0  0  0  0  0  0  0  0999 V2000
   15.5325  -15.6884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3575  -15.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6124  -14.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9450  -14.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2776  -14.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8444  -16.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5088  -17.1114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6649  -16.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4903  -14.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8771  -15.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3175  -13.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980  -13.0438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1190  -13.6482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5172  -14.0441    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6895  -17.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6568  -18.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9968  -17.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8352  -18.6152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3547  -17.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5731  -18.2004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703  -19.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3503  -19.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6021  -20.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0464  -20.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2981  -21.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1052  -21.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6602  -21.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4055  -20.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0  0  0  0 
  7 15  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  2  6  1  0  0  0  0 
  7 17  1  0  0  0  0 
 15 19  1  0  0  0  0 
 18 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  9 10  2  0  0  0  0 
  5  9  1  0  0  0  0 
  5  1  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 18  1  0  0  0  0 
  9 11  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 11 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
  2  3  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.32790214206428

><pIC50 value against TTDR01167>
6.50863830616573

$$$$

  SciTegic01161211252D

 32 34  0  0  0  0            999 V2000
   10.1965  -13.0591    0.0000 C   0  0
   10.1953  -13.8873    0.0000 C   0  0
   10.9108  -14.3005    0.0000 C   0  0
   11.6280  -13.8868    0.0000 C   0  0
   11.6251  -13.0555    0.0000 C   0  0
   10.9090  -12.6459    0.0000 C   0  0
   12.3438  -14.2986    0.0000 N   0  0
   13.0584  -13.8845    0.0000 C   0  0
   13.7742  -14.2963    0.0000 C   0  0
   13.0571  -13.0587    0.0000 O   0  0
   14.4855  -13.8808    0.0000 C   0  0
   15.1988  -14.2895    0.0000 C   0  0
   15.9120  -13.8766    0.0000 C   0  0
   16.6252  -14.2853    0.0000 C   0  0
   17.3391  -13.8702    0.0000 C   0  0
   18.0557  -14.2808    0.0000 C   0  0
   18.7695  -13.8656    0.0000 N   0  0
   18.0583  -15.1067    0.0000 O   0  0
   19.4860  -14.2762    0.0000 O   0  0
    9.4797  -14.2996    0.0000 C   0  0
    8.7015  -14.0212    0.0000 N   0  0
    8.1953  -14.6737    0.0000 N   0  0
    8.6595  -15.3568    0.0000 N   0  0
    9.4525  -15.1263    0.0000 C   0  0
    8.2417  -16.0663    0.0000 C   0  0
    8.6468  -16.7780    0.0000 C   0  0
    8.2311  -17.4817    0.0000 C   0  0
    8.6355  -18.1927    0.0000 C   0  0
    9.4551  -18.1981    0.0000 C   0  0
    9.8687  -17.4865    0.0000 C   0  0
    9.4619  -16.7784    0.0000 C   0  0
    9.8647  -18.9152    0.0000 O   0  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 16 18  2  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  2 20  1  0
 20 21  1  0
  8 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 26 25  1  0
 12 13  1  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
  4  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
 31 26  1  0
  3  4  2  0
 29 32  1  0
M  END

><pIC50 value against TTDS00095>
8.51712641639125

><pIC50 value against TTDR01167>
8.11918640771921

$$$$

          01220811372D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -1.7499  -15.1141    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4646  -14.7022    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4646  -13.8742    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1794  -13.4623    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8943  -13.8742    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8943  -14.7022    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1794  -15.1141    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0309  -14.7022    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3161  -15.1141    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3987  -13.8742    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3987  -14.7022    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1135  -15.1141    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8324  -14.7022    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8324  -13.8742    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1135  -13.4623    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1135  -15.9420    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5472  -15.1141    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2620  -14.7022    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9768  -15.1141    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9768  -15.9420    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6927  -14.7039    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4075  -15.1158    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  2  1  0     0  0
  1  8  1  0     0  0
  8  9  1  0     0  0
 10 11  1  0     0  0
 10 15  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 12 16  2  0     0  0
 13 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
  9 11  1  0     0  0
  1  2  1  0     0  0
 19 21  1  0     0  0
 21 22  1  0     0  0
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  1  21
M  SBL   1  2  22  23
M  SMT   1 N
M  SAL   2  1  22
M  SBL   2  1  23
M  SMT   2 O
M  END

><pIC50 value against TTDS00095>
6.56863623584101

><pIC50 value against TTDR01167>
6.56863623584101

$$$$

          11280715202D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   -0.5708    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    1.7083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2750   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.4208    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4125   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1250   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  8  1  0     0  0
  8  6  2  0     0  0
  9  1  1  0     0  0
 10 13  1  0     0  0
 11  4  2  0     0  0
 12  9  1  0     0  0
 13 15  1  0     0  0
 14  7  2  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17 18  1  0     0  0
 18 16  1  0     0  0
 19 11  1  0     0  0
 20 14  1  0     0  0
  4  7  1  0     0  0
 20 19  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.07058107428571

><pIC50 value against TTDR01167>
7.07058107428571

$$$$

  SciTegic01161211252D

 29 32  0  0  0  0            999 V2000
   11.8064  -27.5061    0.0000 C   0  0
   11.3853  -28.2123    0.0000 C   0  0
   11.7916  -28.9295    0.0000 C   0  0
   12.6175  -28.9363    0.0000 C   0  0
   13.0353  -28.2200    0.0000 C   0  0
   12.6267  -27.5058    0.0000 C   0  0
   11.4437  -25.3537    0.0000 N   0  0
    9.2194  -24.2708    0.0000 C   0  0
    9.2182  -25.0982    0.0000 C   0  0
    9.9331  -25.5110    0.0000 C   0  0
    9.9313  -23.8580    0.0000 C   0  0
   11.4380  -24.0085    0.0000 N   0  0
   10.6466  -24.2672    0.0000 C   0  0
   10.6492  -25.1003    0.0000 C   0  0
   11.9284  -24.6767    0.0000 C   0  0
   12.7534  -24.6721    0.0000 C   0  0
   13.1681  -25.3851    0.0000 C   0  0
   13.9923  -25.3807    0.0000 C   0  0
   14.4016  -24.6634    0.0000 C   0  0
   13.9806  -23.9489    0.0000 C   0  0
   13.1578  -23.9568    0.0000 C   0  0
   14.3865  -23.2307    0.0000 C   0  0
   15.2115  -23.2231    0.0000 C   0  0
   15.6174  -22.5049    0.0000 C   0  0
   16.4424  -22.4973    0.0000 N   0  0
   15.1983  -21.7942    0.0000 O   0  0
   16.8614  -23.2079    0.0000 O   0  0
   11.8396  -26.0775    0.0000 C   0  0
   11.4106  -26.7822    0.0000 C   0  0
 14  7  1  0
  7 15  1  0
 15 12  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
  4  5  1  0
 17 18  1  0
  9 10  1  0
 18 19  2  0
 10 14  2  0
 19 20  1  0
  2  3  1  0
 20 21  2  0
 21 16  1  0
 13 11  2  0
 20 22  1  0
 11  8  1  0
 22 23  2  0
 13 14  1  0
 23 24  1  0
  5  6  2  0
 24 25  1  0
  6  1  1  0
 24 26  2  0
  1  2  2  0
 25 27  1  0
  3  4  2  0
  7 28  1  0
 12 13  1  0
 28 29  1  0
 29  1  1  0
M  END

><pIC50 value against TTDS00095>
8.10237290870956

><pIC50 value against TTDR01167>
7.50863830616573

$$$$

          11280715252D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    2.1292   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    1.0333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.8000   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -2.8417    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 18  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  5  2  0     0  0
 10  4  2  0     0  0
 11  6  1  0     0  0
 12 17  2  0     0  0
 13 12  1  0     0  0
 14 11  1  0     0  0
 15 11  2  0     0  0
 16 14  2  0     0  0
 17 15  1  0     0  0
 18 20  1  0     0  0
 19  4  1  0     0  0
 20 22  1  0     0  0
 21 19  1  0     0  0
 22 23  1  0     0  0
 23 21  1  0     0  0
  7  8  2  0     0  0
 16 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.49485002168009

><pIC50 value against TTDR01167>
6.49485002168009

$$$$

          11280715212D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    8.6417    2.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9250    2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250    3.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3625    1.8833    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0542    3.0208    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2250    1.5833    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9250   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -1.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2125    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  2  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9 13  1  0     0  0
 10 12  2  0     0  0
 11 14  1  0     0  0
 12 11  1  0     0  0
 13 11  2  0     0  0
 14 18  1  0     0  0
 15  2  1  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 17  2  0     0  0
 23 16  1  0     0  0
 24 22  1  0     0  0
  3 10  1  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.58502665202918

><pIC50 value against TTDR01167>
5.58502665202918

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
   16.7214  -25.2815    0.0000 N   0  0
   16.7260  -23.9363    0.0000 N   0  0
   15.9328  -24.1888    0.0000 C   0  0
   15.9289  -25.0220    0.0000 C   0  0
   17.2113  -24.6083    0.0000 C   0  0
   18.0363  -24.6100    0.0000 C   0  0
   18.4455  -25.3261    0.0000 C   0  0
   19.2698  -25.3281    0.0000 C   0  0
   19.6845  -24.6140    0.0000 C   0  0
   19.2691  -23.8963    0.0000 C   0  0
   18.4462  -23.8978    0.0000 C   0  0
   19.6805  -23.1812    0.0000 C   0  0
   20.5055  -23.1799    0.0000 C   0  0
   20.9169  -22.4649    0.0000 C   0  0
   21.7419  -22.4636    0.0000 N   0  0
   20.5033  -21.7510    0.0000 O   0  0
   22.1555  -23.1775    0.0000 O   0  0
   15.2326  -23.7524    0.0000 C   0  0
   15.2150  -25.4362    0.0000 C   0  0
   17.1112  -26.0085    0.0000 C   0  0
   16.6757  -26.7093    0.0000 C   0  0
   15.2604  -22.9279    0.0000 C   0  0
   15.9891  -22.5449    0.0000 C   0  0
   16.0173  -21.7212    0.0000 C   0  0
   15.3166  -21.2840    0.0000 C   0  0
   14.5861  -21.6765    0.0000 C   0  0
   14.5615  -22.4990    0.0000 C   0  0
   15.8512  -26.6825    0.0000 C   0  0
   15.4666  -25.9552    0.0000 C   0  0
   14.6428  -25.9281    0.0000 C   0  0
   14.2065  -26.6293    0.0000 C   0  0
   14.6000  -27.3593    0.0000 C   0  0
   15.4225  -27.3828    0.0000 C   0  0
 14 16  2  0
  7  8  1  0
 15 17  1  0
  4  1  1  0
  3 18  1  0
  8  9  2  0
  4 19  1  0
  1  5  1  0
  1 20  1  0
  9 10  1  0
 21 20  1  0
  5  2  2  0
 18 22  1  0
 10 11  2  0
 22 23  2  0
 11  6  1  0
 23 24  1  0
 24 25  2  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  2  0
 27 22  1  0
 12 13  2  0
 21 28  1  0
  3  4  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  6  7  2  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  2  3  1  0
 32 33  2  0
 33 28  1  0
M  END

><pIC50 value against TTDS00095>
8.10237290870956

><pIC50 value against TTDR01167>
7.20065945054642

$$$$

          11280715322D 1   1.00000     0.00000     0

 27 27  0     0  0            999 V2000
    4.9875   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1292   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8417   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -1.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9875    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000    0.5583    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1292   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8417    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4125   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4167   -0.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5542    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -0.2667    0.0000 S   0  0  0  0  0  0           0  0  0
    9.2667   -0.6792    0.0000 S   0  0  0  0  0  0           0  0  0
    5.7042    2.2083    0.0000 Br  0  0  0  0  0  0           0  0  0
   13.5625   -0.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5625    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9875   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750    3.0333    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7000   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  9  1  0     0  0
  7  1  1  0     0  0
  8 16  1  0     0  0
  9 10  2  0     0  0
 10  7  1  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13  4  2  0     0  0
 14  2  1  0     0  0
 15 26  1  0     0  0
 16 21  2  0     0  0
 17 24  1  0     0  0
 18 17  1  0     0  0
 19  6  1  0     0  0
 20  4  1  0     0  0
 21 10  1  0     0  0
 22  5  1  0     0  0
 23 18  1  0     0  0
 24 27  1  0     0  0
 25  8  1  0     0  0
 26 23  1  0     0  0
 27 14  1  0     0  0
  8  6  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.69897000433602

><pIC50 value against TTDR01167>
8.69897000433602

$$$$

          11280715452D 1   1.00000     0.00000     0

 22 23  0     1  0            999 V2000
    3.3292   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8917   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.7542    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1792   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -0.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8917    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6042   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9042   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 12  2  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13 10  1  0     0  0
 14 10  2  0     0  0
 15  8  1  0     0  0
  4 16  1  6     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 20  2  0     0  0
  5 11  1  0     0  0
 22 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.16749108729376

><pIC50 value against TTDR01167>
7.16749108729376

$$$$

  SciTegic01161211252D

 29 32  0  0  0  0            999 V2000
   14.5729  -22.0620    0.0000 N   0  0
   12.3486  -20.9791    0.0000 C   0  0
   12.3474  -21.8065    0.0000 C   0  0
   13.0622  -22.2194    0.0000 C   0  0
   13.0604  -20.5664    0.0000 C   0  0
   14.5671  -20.7169    0.0000 N   0  0
   13.7758  -20.9755    0.0000 C   0  0
   13.7784  -21.8086    0.0000 C   0  0
   15.0575  -21.3851    0.0000 C   0  0
   15.8825  -21.3804    0.0000 C   0  0
   16.2973  -22.0934    0.0000 C   0  0
   17.1215  -22.0891    0.0000 C   0  0
   17.5308  -21.3717    0.0000 C   0  0
   17.1098  -20.6573    0.0000 C   0  0
   16.2869  -20.6651    0.0000 C   0  0
   17.5157  -19.9390    0.0000 C   0  0
   18.3407  -19.9314    0.0000 C   0  0
   18.7466  -19.2132    0.0000 C   0  0
   19.5715  -19.2056    0.0000 N   0  0
   18.3275  -18.5025    0.0000 O   0  0
   19.9906  -19.9162    0.0000 O   0  0
   14.9687  -22.7859    0.0000 C   0  0  1  0  0  0
   14.5410  -23.4892    0.0000 C   0  0
   14.9334  -24.2108    0.0000 C   0  0
   15.7584  -24.2342    0.0000 C   0  0
   16.1895  -23.5297    0.0000 N   0  0
   15.7956  -22.8018    0.0000 C   0  0
   17.0142  -23.5516    0.0000 C   0  0
   17.4076  -24.2768    0.0000 C   0  0
 13 14  1  0
  4  8  2  0
 14 15  2  0
 15 10  1  0
  2  3  2  0
 14 16  1  0
  6  7  1  0
 16 17  2  0
  8  1  1  0
 17 18  1  0
  1  9  1  0
 18 19  1  0
  9  6  2  0
 18 20  2  0
  7  5  2  0
 19 21  1  0
  9 10  1  0
 22  1  1  6
 22 23  1  0
  5  2  1  0
 10 11  2  0
  7  8  1  0
 11 12  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 13  2  0
 26 28  1  0
  3  4  1  0
 28 29  1  0
M  END

><pIC50 value against TTDS00095>
7.50863830616573

><pIC50 value against TTDR01167>
7.10237290870956

$$$$

          11280715002D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -1.3708    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1250    0.7583    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4583   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    1.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0625    1.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0542    0.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7750    0.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4917    0.8333    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4958    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -0.5667    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  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7 15  1  0     0  0
  8  4  2  0     0  0
  9  7  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 20  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 14  2  0     0  0
 22 13  2  0     0  0
  5  6  2  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.83564714421556

><pIC50 value against TTDR01167>
7.83564714421556

$$$$

          11280715022D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    1.6417   -3.4167    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
    1.7667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5917   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9708   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4958   -4.0042    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  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16 18  2  0     0  0
 17  2  1  0     0  0
 18 15  1  0     0  0
 19 14  2  0     0  0
 20 13  1  0     0  0
 21 16  1  0     0  0
 22 21  1  0     0  0
  2  4  1  0     0  0
 16 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.53760200210104

><pIC50 value against TTDR01167>
5.53760200210104

$$$$

  SciTegic01161211242D

 52 55  0  0  0  0            999 V2000
   -1.1483   -1.2447    0.0000 C   0  0
   -1.1483   -2.0690    0.0000 O   0  0
   -0.4356   -0.8327    0.0000 N   0  0
    0.2813   -1.2447    0.0000 C   0  0  1  0  0  0
    0.9940   -0.8327    0.0000 C   0  0
    0.2813   -2.0690    0.0000 C   0  0
   -0.4356   -2.4811    0.0000 N   0  0
    0.9940   -2.4811    0.0000 O   0  0
    1.7067   -1.2447    0.0000 C   0  0
    2.4236   -0.8327    0.0000 C   0  0
    3.1362   -1.2447    0.0000 C   0  0
    3.8490   -0.8327    0.0000 C   0  0
    4.5616   -1.2447    0.0000 C   0  0
    4.5616   -2.0690    0.0000 O   0  0
   -0.4356   -3.3054    0.0000 C   0  0  2  0  0  0
   -1.1483   -3.7175    0.0000 C   0  0
    0.2813   -3.7175    0.0000 C   0  0
    0.2813   -4.5417    0.0000 C   0  0
   -1.8610   -3.3054    0.0000 N   0  0
   -1.1483   -4.5417    0.0000 O   0  0
   -2.5736   -3.7175    0.0000 C   0  0  1  0  0  0
   -2.5736   -4.5417    0.0000 C   0  0
   -3.2905   -3.3054    0.0000 C   0  0
   -3.2905   -2.4811    0.0000 C   0  0
   -3.9434   -2.1185    0.0000 O   0  0
   -2.5736   -1.2447    0.0000 N   0  0
   -1.8610   -0.8327    0.0000 C   0  0  1  0  0  0
   -1.8610    0.0000    0.0000 C   0  0
   -2.5820    0.4163    0.0000 C   0  0
   -2.5820    1.2490    0.0000 C   0  0
   -0.4346   -4.9524    0.0000 C   0  0
   -0.4350   -5.7759    0.0000 C   0  0
    0.2794   -6.1888    0.0000 C   0  0
    0.9924   -4.9501    0.0000 C   0  0
    0.9940   -5.7720    0.0000 C   0  0
    1.7056   -6.1798    0.0000 C   0  0
    2.4159   -5.7667    0.0000 C   0  0
    2.4102   -4.9417    0.0000 C   0  0
    1.6981   -4.5377    0.0000 C   0  0
    5.2828   -0.8287    0.0000 O   0  0
   -3.2948   -4.9581    0.0000 C   0  0
   -4.0143   -4.5369    0.0000 C   0  0
   -4.7349   -4.9525    0.0000 C   0  0
   -4.7353   -5.7860    0.0000 C   0  0
   -4.0091   -6.2022    0.0000 C   0  0
   -3.2915   -5.7841    0.0000 C   0  0
   -5.4558   -6.2033    0.0000 O   0  0
   -3.3032    1.6653    0.0000 C   0  0
   -3.3032    2.4980    0.0000 N   0  0
   -4.0243    2.9143    0.0000 C   0  0
   -4.0243    3.7469    0.0000 O   0  0
   -4.7453    2.4980    0.0000 C   0  0
 26 27  1  0
  4  6  1  0
 12 13  1  0
  1  3  1  0
 27 28  1  1
 13 14  2  0
 28 29  1  0
  6  7  1  0
 29 30  1  0
  7 15  1  0
 18 31  2  0
 31 32  1  0
 15 16  1  0
 32 33  2  0
 33 35  1  0
 34 18  1  0
  6  8  2  0
 15 17  1  1
 34 35  1  0
  3  4  1  0
 35 36  2  0
 17 18  1  0
 36 37  1  0
  5  9  1  0
 37 38  2  0
 16 19  1  0
 38 39  1  0
 39 34  2  0
  1  2  2  0
 13 40  1  0
 16 20  2  0
 22 41  1  0
  9 10  1  0
 41 42  2  0
 19 21  1  0
 42 43  1  0
  4  5  1  1
 43 44  2  0
 21 22  1  1
 44 45  1  0
 10 11  1  0
 45 46  2  0
 46 41  1  0
 21 23  1  0
 44 47  1  0
 27  1  1  0
 30 48  1  0
 23 24  1  0
 48 49  1  0
 24 26  1  0
 49 50  1  0
 11 12  1  0
 50 51  2  0
 24 25  2  0
 50 52  1  0
M  END

><pIC50 value against TTDS00095>
6.54060751224077

><pIC50 value against TTDR01167>
5.35654732351381

$$$$

          11280715092D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    2.6542   -2.2042    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3667   -2.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9417   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2292   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5042   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2083   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -4.6542    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  1  2  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 10  1  0     0  0
  9 16  1  0     0  0
 10  9  2  0     0  0
 11  6  2  0     0  0
 12  3  2  0     0  0
 13  3  1  0     0  0
 14  2  1  0     0  0
 15  6  1  0     0  0
 16 23  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
 19 12  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 20  1  0     0  0
 23 21  2  0     0  0
 24 15  1  0     0  0
 25 17  1  0     0  0
 26 10  1  0     0  0
 27 25  1  0     0  0
 17 19  2  0     0  0
 16 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.13076828026902

><pIC50 value against TTDR01167>
7.13076828026902

$$$$

          11280715322D 1   1.00000     0.00000     0

 46 49  0     1  0            999 V2000
    6.2667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3750    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0667    0.1583    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4792    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6292   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4292   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -0.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5417   -2.5542    0.0000 C   0  0  3  0  0  0           0  0  0
   12.4292   -3.3750    0.0000 F   0  0  0  0  0  0           0  0  0
   10.9292    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9667   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7292   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -0.1250    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 17  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  4  1  0     0  0
 14 17  1  6     0  0
 18 10  1  0     0  0
 19  1  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22 12  2  0     0  0
 23 28  1  0     0  0
 24 23  2  0     0  0
 25  5  1  0     0  0
  7 26  1  6     0  0
 27  2  1  0     0  0
 28 36  1  0     0  0
 29 28  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 13 32  1  1     0  0
 18 33  1  6     0  0
 34 23  1  0     0  0
 35 26  1  0     0  0
 36 41  1  0     0  0
 37 26  1  0     0  0
 38 25  1  0     0  0
 39 33  1  0     0  0
 40 27  1  0     0  0
 41 39  1  0     0  0
 42 34  1  0     0  0
 43 44  1  0     0  0
 44 31  2  0     0  0
 45 40  1  0     0  0
 46 35  1  0     0  0
 45 32  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 43 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.95860731484177

><pIC50 value against TTDR01167>
6.95860731484177

$$$$

  CDK    9/16/09,9:47

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.5476    1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5464    0.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2593    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9739    0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9710    1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2575    1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6820    1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3962    1.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6789    2.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1072    1.6848    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8212    1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5322    1.6902    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8243    0.4533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2463    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2494    0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8335    0.0257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    0.4376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4025    0.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5327    1.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7158   -0.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4047    1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9677    1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9709    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894    0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542    2.0912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 11 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  2  0  0  0  0 
  8 10  1  0  0  0  0 
 18 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 18  1  0  0  0  0 
  6  1  1  0  0  0  0 
 23 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.60380065290426

><pIC50 value against TTDR01167>
6.00921730819686

$$$$

          11280715252D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    2.1292   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8250   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1250    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250    1.1208    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 17  1  0     0  0
  6  5  1  0     0  0
  7  9  2  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12  5  2  0     0  0
 13  4  2  0     0  0
 14  7  1  0     0  0
 15 16  2  0     0  0
 16 19  1  0     0  0
 17 22  1  0     0  0
 18  4  1  0     0  0
 19 10  2  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 24  1  0     0  0
 23 18  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 26 21  2  0     0  0
 27 20  1  0     0  0
 28 26  1  0     0  0
  8 11  2  0     0  0
  7 15  1  0     0  0
 27 28  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.22184874961636

><pIC50 value against TTDR01167>
7.22184874961636

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
   -3.8261  -21.0298    0.0000 N   0  0
   -3.3775  -19.7616    0.0000 C   0  0
   -4.2096  -19.7379    0.0000 N   0  0
   -4.4881  -20.5223    0.0000 C   0  0
   -3.1414  -20.5561    0.0000 C   0  0
   -2.4298  -20.9735    0.0000 C   0  0
   -2.4364  -21.7983    0.0000 C   0  0
   -1.7252  -22.2148    0.0000 C   0  0
   -1.0074  -21.8063    0.0000 C   0  0
   -1.0053  -20.9771    0.0000 C   0  0
   -1.7172  -20.5643    0.0000 C   0  0
   -0.2899  -20.5661    0.0000 C   0  0
    0.4236  -20.9801    0.0000 C   0  0
    1.1390  -20.5692    0.0000 C   0  0
    1.8526  -20.9832    0.0000 N   0  0
    1.1408  -19.7442    0.0000 O   0  0
    1.8508  -21.8082    0.0000 O   0  0
   -5.2059  -20.9289    0.0000 C   0  0
   -2.8748  -19.1075    0.0000 C   0  0
   -3.8458  -21.8545    0.0000 C   0  0
   -4.5700  -22.2498    0.0000 C   0  0
   -4.5897  -23.0746    0.0000 C   0  0
   -5.3138  -23.4644    0.0000 C   0  0
   -5.3338  -24.2884    0.0000 C   0  0
   -4.6289  -24.7187    0.0000 C   0  0
   -3.9023  -24.3191    0.0000 C   0  0
   -3.8858  -23.4963    0.0000 C   0  0
   -5.9158  -20.5133    0.0000 C   0  0
   -6.6358  -20.9187    0.0000 C   0  0
   -6.6395  -21.7439    0.0000 C   0  0
   -5.9242  -22.1633    0.0000 C   0  0
   -5.2098  -21.7549    0.0000 C   0  0
  2  3  1  0
 14 16  2  0
  7  8  1  0
 15 17  1  0
  4  1  1  0
  4 18  1  0
  8  9  2  0
  2 19  1  0
  1  5  1  0
  1 20  1  0
  9 10  1  0
 20 21  1  0
  5  2  2  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 11  6  1  0
 23 24  1  0
 24 25  2  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  2  0
 27 22  1  0
 12 13  2  0
 18 28  2  0
  3  4  2  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  6  7  2  0
 30 31  1  0
 14 15  1  0
 31 32  2  0
 32 18  1  0
M  END

><pIC50 value against TTDS00095>
7.10237290870956

><pIC50 value against TTDR01167>
7.10237290870956

$$$$

  SciTegic01161211222D

 17 17  0  0  0  0            999 V2000
    8.2183   -4.3690    0.0000 C   0  0
    7.5074   -4.7846    0.0000 N   0  0
    8.2183   -3.5459    0.0000 O   0  0
    6.7924   -4.3731    0.0000 C   0  0
    8.9291   -4.7805    0.0000 C   0  0
    6.7924   -3.5459    0.0000 C   0  0
    6.0733   -4.7846    0.0000 C   0  0
   11.7849   -4.7721    0.0000 C   0  0
    9.6399   -4.3690    0.0000 C   0  0
   10.3591   -4.7805    0.0000 C   0  0
   11.0699   -4.3606    0.0000 C   0  0
    6.0733   -3.1344    0.0000 C   0  0
    5.3624   -4.3731    0.0000 C   0  0
    5.3624   -3.5459    0.0000 C   0  0
   12.4971   -4.3597    0.0000 C   0  0
   13.2105   -4.7702    0.0000 C   0  0
   13.9228   -4.3578    0.0000 S   0  0
  4  2  1  0
  5  1  1  0
  6  4  1  0
  7  4  2  0
  8 11  1  0
  9  5  1  0
 10  9  1  0
 11 10  1  0
 12  6  2  0
 13  7  1  0
 14 13  2  0
 12 14  1  0
  8 15  1  0
  2  1  1  0
 15 16  1  0
  3  1  2  0
 16 17  1  0
M  END

><pIC50 value against TTDS00095>
5.82390874094432

><pIC50 value against TTDR01167>
5.82390874094432

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    0.8718   -0.9009    0.0000 N   0  0
    3.7238   -0.8760    0.0000 C   0  0
    4.8821   -1.5485    0.0000 N   0  0
    0.1619   -3.7654    0.0000 C   0  0
    2.3082   -2.5075    0.0000 N   0  0
    1.5692   -0.4899    0.0000 C   0  0
    0.8718   -3.2921    0.0000 N   0  0
   -0.5604   -2.5282    0.0000 N   0  0
    4.0601   -1.6357    0.0000 C   0  0
   -0.5729   -0.9216    0.0000 C   0  0
    2.3082   -3.3627    0.0000 C   0  0
    0.1412   -0.4982    0.0000 C   0  0  2  0  0  0
    2.2916   -0.8967    0.0000 C   0  0  2  0  0  0
    5.0482   -0.7348    0.0000 C   0  0
    4.3383   -0.3280    0.0000 C   0  0
   -0.5604   -3.3627    0.0000 C   0  0  2  0  0  0
   -0.5604   -1.7229    0.0000 C   0  0
    3.0015   -0.4774    0.0000 C   0  0
    1.5859   -3.7654    0.0000 C   0  0  2  0  0  0
    0.1495   -4.5874    0.0000 O   0  0
   -1.2911   -0.5106    0.0000 O   0  0
    1.5610    0.3445    0.0000 O   0  0
    3.0181   -3.7654    0.0000 O   0  0
    5.1312   -4.9859    0.0000 C   0  0
    5.1229   -5.7955    0.0000 O   0  0
    5.4343   -2.1588    0.0000 O   0  0
    0.1287    0.3321    0.0000 C   0  0  2  0  0  0
    4.4379   -4.5874    0.0000 C   0  0
   -1.2786   -2.1090    0.0000 C   0  0
    4.4379   -3.7861    0.0000 F   0  0
    5.7705   -0.3280    0.0000 C   0  0
    4.3383    0.5064    0.0000 C   0  0
   -1.2786   -3.7529    0.0000 C   0  0
    1.5859   -4.5874    0.0000 C   0  0
    5.8328   -4.5874    0.0000 C   0  0
   -0.5936    0.7306    0.0000 C   0  0
    3.7238   -5.0066    0.0000 C   0  0
    0.8511    0.7473    0.0000 C   0  0
    5.4301   -2.9932    0.0000 C   0  0
    2.2958   -5.0066    0.0000 C   0  0
    3.0139   -4.5874    0.0000 C   0  0
   -1.9885   -2.5282    0.0000 C   0  0
    6.5303   -4.9859    0.0000 C   0  0
    5.0482    0.9174    0.0000 C   0  0
    5.7705    0.5064    0.0000 C   0  0
   -0.5936    1.5526    0.0000 C   0  0
   -1.9885   -3.3627    0.0000 C   0  0
    0.8172   -0.0253    0.0000 H   0  0
    2.3409   -0.0732    0.0000 H   0  0
   -0.5649   -4.1877    0.0000 H   0  0
    2.2748   -4.2193    0.0000 H   0  0
    0.1215    1.1571    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 28  1  0
 25 24  2  0
 26  3  1  0
 12 27  1  6
 28 37  1  0
 29  8  1  0
 30 28  1  0
 31 14  2  0
 32 15  2  0
 16 33  1  1
 19 34  1  6
 35 24  1  0
 36 27  1  0
 37 41  1  0
 27 38  1  6
 39 26  1  0
 40 34  1  0
 41 40  1  0
 42 29  1  0
 43 35  1  0
 44 32  1  0
 45 44  2  0
 46 36  1  0
 47 42  1  0
 14  3  1  0
  4  7  1  0
 33 47  1  0
 45 31  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 27 52  1  1
M  END

><pIC50 value against TTDS00095>
6.95860731484177

><pIC50 value against TTDR01167>
6.95860731484177

$$$$

  SciTegic10121214052D

 52 56  0  0  1  0            999 V2000
    1.1375   -0.1287    0.0000 N   0  0
    3.9896   -0.1121    0.0000 C   0  0
    5.1478   -0.7764    0.0000 N   0  0
    0.4152   -2.9932    0.0000 C   0  0
    2.5573   -1.7353    0.0000 N   0  0
    1.8350    0.2740    0.0000 C   0  0
    1.1375   -2.5282    0.0000 N   0  0
   -0.2947   -1.7561    0.0000 N   0  0
    4.3258   -0.8635    0.0000 C   0  0
   -0.3072   -0.1412    0.0000 C   0  0
    6.8250   -3.4167    0.0000 O   0  0
    2.5573   -2.5947    0.0000 C   0  0
    0.3985    0.2740    0.0000 C   0  0  2  0  0  0
    6.1317   -3.8152    0.0000 C   0  0
    2.5449   -0.1287    0.0000 C   0  0  2  0  0  0
    5.3097    0.0456    0.0000 C   0  0
    4.5998    0.4442    0.0000 C   0  0
   -0.2947   -2.5947    0.0000 C   0  0  2  0  0  0
   -0.3072   -0.9507    0.0000 C   0  0
    6.8250   -4.2220    0.0000 C   0  0
    3.2672    0.2947    0.0000 C   0  0
    1.8474   -2.9932    0.0000 C   0  0  2  0  0  0
    5.4094   -4.2387    0.0000 C   0  0
    0.4152   -3.8152    0.0000 O   0  0
   -1.0295    0.2574    0.0000 O   0  0
    1.8225    1.1167    0.0000 O   0  0
    3.2797   -2.9932    0.0000 O   0  0
    5.4094   -5.0440    0.0000 O   0  0
    5.6958   -1.3866    0.0000 O   0  0
    0.3985    1.0960    0.0000 C   0  0  2  0  0  0
   -1.0088   -1.3368    0.0000 C   0  0
    6.0321    0.4442    0.0000 C   0  0
    4.5998    1.2662    0.0000 C   0  0
   -1.0088   -2.9932    0.0000 C   0  0
    1.8432   -3.8152    0.0000 C   0  0
    4.6995   -3.8152    0.0000 C   0  0
   -0.3238    1.5028    0.0000 C   0  0
    1.1002    1.5152    0.0000 C   0  0
    5.6958   -2.2211    0.0000 C   0  0
    2.5573   -4.2387    0.0000 C   0  0
    3.9896   -4.2387    0.0000 C   0  0
   -1.7187   -1.7561    0.0000 C   0  0
    3.2797   -3.8152    0.0000 C   0  0
    6.0321    1.2828    0.0000 C   0  0
    5.3097    1.6896    0.0000 C   0  0
   -0.3321    2.3248    0.0000 C   0  0
   -1.7187   -2.5947    0.0000 C   0  0
    1.0807    0.7380    0.0000 H   0  0
    2.5970    0.6947    0.0000 H   0  0
   -0.2957   -3.4197    0.0000 H   0  0
    2.5337   -3.4510    0.0000 H   0  0
    0.3879    1.9209    0.0000 H   0  0
  2 21  1  0
  3  9  1  0
  4 18  1  0
  5 15  1  0
  6  1  1  0
  7 22  1  0
  8 19  1  0
  9  2  2  0
 10 13  1  0
 11 14  1  0
 12  5  1  0
 13  1  1  0
 14 23  1  0
 15  6  1  0
 16 17  1  0
 17  2  1  0
 18  8  1  0
 19 10  1  0
 20 14  1  0
 15 21  1  6
 22 12  1  0
 23 36  1  0
 24  4  2  0
 25 10  2  0
 26  6  2  0
 27 12  2  0
 28 23  2  0
 29  3  1  0
 13 30  1  6
 31  8  1  0
 32 16  2  0
 33 17  2  0
 18 34  1  1
 22 35  1  6
 36 41  1  0
 37 30  1  0
 30 38  1  6
 39 29  1  0
 40 35  1  0
 41 43  1  0
 42 31  1  0
 43 40  1  0
 44 45  2  0
 45 33  1  0
 46 37  1  0
 47 42  1  0
 16  3  1  0
  4  7  1  0
 34 47  1  0
 44 32  1  0
 20 11  1  0
 13 48  1  1
 15 49  1  1
 18 50  1  6
 22 51  1  1
 30 52  1  1
M  END

><pIC50 value against TTDS00095>
10

><pIC50 value against TTDR01167>
10

$$$$

          11280715372D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.3583   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375    0.4625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3625    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4000   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9208    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4 13  2  0     0  0
  5  1  2  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  8  1  0     0  0
 10  8  2  0     0  0
 11  7  1  0     0  0
 12  9  2  0     0  0
 13 10  1  0     0  0
 14  1  1  0     0  0
 15 16  1  0     0  0
 16 19  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
  4 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.51427857351842

><pIC50 value against TTDR01167>
6.51427857351842

$$$$

  CDK    9/16/09,9:47

 17 17  0  0  0  0  0  0  0  0999 V2000
   -3.1556    0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419   -0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716   -0.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857   -0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    1.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4135    1.0826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    1.0880    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -0.1522    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    0.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 10 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.4

><pIC50 value against TTDR01167>
5.91364016932525

$$$$

          11280715372D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    5.4042   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7500    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2250   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12 14  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15 10  2  0     0  0
 16  9  1  0     0  0
 17 15  1  0     0  0
 17 16  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.56863623584101

><pIC50 value against TTDR01167>
6.56863623584101

$$$$

          01230816042D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
   -3.1181    1.6209    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1193    0.7935    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4044    0.3806    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6880    0.7940    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6909    1.6245    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4062    2.0336    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8341    0.3816    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5466    0.7961    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2609    0.3848    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2620   -0.4410    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5428   -0.8540    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8314   -0.4403    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9779    2.0397    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2619    1.6299    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4510    2.0451    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2588    0.8049    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1670    1.6353    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8799    2.0505    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5959    1.6407    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3089    2.0558    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0249    1.6460    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7378    2.0612    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4538    1.6514    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7347    2.8862    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667    2.0666    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1157   -0.8506    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1131   -1.6756    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3974   -2.0859    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.8263   -2.0903    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3948   -2.9109    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6842   -1.6711    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9684   -2.0814    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9710   -2.9053    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2561   -3.3155    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4580   -2.9007    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4528   -2.0714    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2627   -1.6650    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 11 12  2  0     0  0
 23 25  1  0     0  0
 12  7  1  0     0  0
 12 26  1  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
  5 13  1  0     0  0
 27 28  1  0     0  0
  1  2  2  0     0  0
 27 29  2  0     0  0
 13 14  1  0     0  0
 28 30  1  6     0  0
  2  7  1  0     0  0
 28 31  1  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 32 33  2  0     0  0
 14 16  2  0     0  0
 33 34  1  0     0  0
  7  8  2  0     0  0
 34 35  2  0     0  0
 15 17  1  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 32  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.38827669199266

><pIC50 value against TTDR01167>
8.1249387366083

$$$$

  SciTegic01161211232D

 52 57  0  0  0  0            999 V2000
   15.9792  -23.2333    0.0000 C   0  0
   15.9792  -22.4083    0.0000 C   0  0
   15.1917  -23.4958    0.0000 N   0  0
   14.7125  -22.8208    0.0000 C   0  0
   15.1917  -22.1583    0.0000 O   0  0
   11.4125  -21.3958    0.0000 C   0  0  2  0  0  0
   11.0000  -22.1083    0.0000 O   0  0
   12.2375  -21.3958    0.0000 O   0  0
   11.4125  -22.8208    0.0000 C   0  0  1  0  0  0
   12.2375  -22.8208    0.0000 C   0  0
   11.0000  -20.6833    0.0000 C   0  0
   13.8875  -22.8208    0.0000 S   0  0
    8.9375  -18.5333    0.0000 C   0  0
   12.6500  -22.1083    0.0000 C   0  0  2  0  0  0
   11.0000  -23.5417    0.0000 C   0  0
   16.6417  -23.7208    0.0000 C   0  0
   16.6417  -21.9292    0.0000 C   0  0
    9.7625  -18.5333    0.0000 N   0  0
    4.8125  -18.5333    0.0000 C   0  0
    8.5250  -19.2542    0.0000 O   0  0
    3.9875  -18.5333    0.0000 O   0  0
   10.1750  -20.6833    0.0000 C   0  0
   11.4125  -19.9708    0.0000 C   0  0
   10.1750  -23.5417    0.0000 C   0  0
   11.4125  -24.2583    0.0000 C   0  0
    5.2250  -17.8208    0.0000 N   0  0
   10.1750  -19.2542    0.0000 C   0  0
   13.4750  -22.1083    0.0000 C   0  0
   11.0000  -19.2542    0.0000 C   0  0
    9.7625  -19.9708    0.0000 C   0  0
    9.7625  -24.2583    0.0000 C   0  0
   11.0000  -24.9708    0.0000 C   0  0
   10.1750  -24.9708    0.0000 C   0  0
    6.0500  -17.8208    0.0000 O   0  0
    8.9375  -25.6833    0.0000 O   0  0
    8.5250  -17.8208    0.0000 C   0  0
    5.2250  -19.2542    0.0000 C   0  0
    9.7625  -25.6833    0.0000 C   0  0
   16.5583  -21.1083    0.0000 C   0  0
   17.4000  -22.2667    0.0000 C   0  0
   16.5583  -24.5458    0.0000 C   0  0
   17.4000  -23.3833    0.0000 C   0  0
    7.7000  -17.8208    0.0000 C   0  0
    6.0500  -19.2542    0.0000 C   0  0
    6.4625  -18.5333    0.0000 C   0  0
    7.2875  -18.5333    0.0000 C   0  0
   18.0667  -21.7792    0.0000 C   0  0
   17.2292  -25.0292    0.0000 C   0  0
   18.0667  -23.8708    0.0000 C   0  0
   17.2292  -20.6208    0.0000 C   0  0
   17.9792  -20.9583    0.0000 C   0  0
   17.9792  -24.6958    0.0000 C   0  0
  2  1  2  0
  3  1  1  0
  4  3  2  0
  5  2  1  0
  6  8  1  0
  7  9  1  0
  8 14  1  0
  9 10  1  0
 10 14  1  0
  6 11  1  1
 12  4  1  0
 13 18  1  0
 14 28  1  1
  9 15  1  1
 16  1  1  0
 17  2  1  0
 18 27  1  0
 19 37  1  0
 20 13  2  0
 21 19  2  0
 22 11  1  0
 23 11  2  0
 24 15  2  0
 25 15  1  0
 26 19  1  0
 27 29  2  0
 28 12  1  0
 29 23  1  0
 30 22  2  0
 31 24  1  0
 32 25  2  0
 33 32  1  0
 34 26  1  0
 35 38  1  0
 36 13  1  0
 37 44  1  0
 38 33  1  0
 39 17  1  0
 40 17  2  0
 41 16  2  0
 42 16  1  0
 43 36  1  0
 44 45  1  0
 45 46  1  0
 46 43  1  0
 47 40  1  0
 48 41  1  0
 49 42  2  0
 50 39  2  0
 51 47  2  0
 52 49  1  0
  4  5  1  0
 48 52  2  0
 50 51  1  0
  6  7  1  0
 30 27  1  0
 31 33  2  0
M  END

><pIC50 value against TTDS00095>
7.55284196865778

><pIC50 value against TTDR01167>
7.88605664769316

$$$$

          11280714502D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    5.8042   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -4.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9417   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -0.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6542   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125    0.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -5.5250    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  1  1  0     0  0
  5  3  2  0     0  0
  6 15  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12 13  1  0     0  0
 13 10  2  0     0  0
 14 18  1  0     0  0
 15 19  2  0     0  0
 16  4  1  0     0  0
 17 16  1  0     0  0
 18 17  2  0     0  0
 19 17  1  0     0  0
 20 11  1  0     0  0
 21  7  1  0     0  0
 22 12  1  0     0  0
 23 21  2  0     0  0
 24 22  2  0     0  0
  7 12  2  0     0  0
  6 14  2  0     0  0
 24 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.35654732351381

><pIC50 value against TTDR01167>
7.35654732351381

$$$$

  SciTegic04151115542D

 33 35  0  0  0  0            999 V2000
   -3.8723  -12.4375    0.0000 C   0  0
   -3.8734  -13.2648    0.0000 C   0  0
   -3.1586  -13.6777    0.0000 C   0  0
   -2.4422  -13.2644    0.0000 C   0  0
   -2.4450  -12.4338    0.0000 C   0  0
   -3.1604  -12.0247    0.0000 C   0  0
   -4.5868  -12.0251    0.0000 O   0  0
   -4.5870  -11.2001    0.0000 C   0  0
   -1.7321  -12.0186    0.0000 C   0  0
   -1.0161  -12.4284    0.0000 C   0  0
   -1.0130  -13.2534    0.0000 C   0  0
   -0.2970  -13.6632    0.0000 O   0  0
   -3.1588  -14.5027    0.0000 C   0  0
   -2.4444  -14.9154    0.0000 O   0  0
   -2.4446  -15.7404    0.0000 C   0  0
   -3.1596  -16.1484    0.0000 C   0  0
   -3.1602  -16.9726    0.0000 C   0  0
   -2.4453  -17.3861    0.0000 C   0  0
   -1.7283  -16.9693    0.0000 C   0  0
   -1.7313  -16.1465    0.0000 C   0  0
   -1.0188  -15.7305    0.0000 N   0  0
   -1.0228  -14.9055    0.0000 C   0  0
   -0.3104  -14.4896    0.0000 C   0  0  2  0  0  0
   -1.7393  -14.4965    0.0000 O   0  0
    0.4017  -14.9061    0.0000 C   0  0
    1.1186  -14.4977    0.0000 C   0  0
    1.8307  -14.9143    0.0000 C   0  0
    2.5475  -14.5059    0.0000 C   0  0
    3.2596  -14.9224    0.0000 C   0  0
    3.9764  -14.5140    0.0000 C   0  0
    4.6885  -14.9305    0.0000 N   0  0
    3.9811  -13.6890    0.0000 O   0  0
    5.4053  -14.5221    0.0000 O   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  5  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 23 22  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 23 25  1  1
 23 12  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
  3 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  2  0
  3  4  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00095>
7.49894073778225

><pIC50 value against TTDR01167>
9.07572071393812

$$$$

          08180812482D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    4.3111   -3.8291    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3099   -4.6565    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0248   -5.0694    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7412   -4.6560    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7383   -3.8255    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0230   -3.4164    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5951   -5.0684    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5945   -5.8934    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8797   -6.3054    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3086   -6.3065    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3080   -7.1315    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0234   -5.8946    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7376   -6.3076    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1656   -5.8923    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4508   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1662   -5.0673    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7366   -5.8912    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0218   -6.3031    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6923   -5.8900    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4071   -6.3020    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1213   -5.8889    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8361   -6.3008    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5502   -5.8878    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8367   -7.1258    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2650   -6.2997    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4513   -3.4103    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3403   -2.4123    0.0000 S   0  0  0  0  0  0           0  0  0
    6.5340   -2.5870    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7555   -3.1253    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2062   -3.7400    0.0000 C   0  0  0  0  0  0           0  0  0
 15 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 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  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 10 12  1  0     0  0
 23 25  1  0     0  0
  6  1  1  0     0  0
  5 26  1  0     0  0
 26 30  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 29 27  1  0     0  0
 27 28  1  0     0  0
 28 26  2  0     0  0
  9 14  1  0     0  0
  2  7  1  0     0  0
 29 30  2  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  2  0     0  0
  8  7  1  1     0  0
M  END

><pIC50 value against TTDS00095>
5.47625353318844

><pIC50 value against TTDR01167>
5.39577394691553

$$$$

          11280715322D 1   1.00000     0.00000     0

 36 36  0     1  0            999 V2000
    8.8542   -0.1750    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2667   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -3.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8417   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1417   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2875   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -3.0667    0.0000 C   0  0  1  0  0  0           0  0  0
   10.9875   -3.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5667   -0.5917    0.0000 C   0  0  2  0  0  0           0  0  0
   10.9792   -3.9000    0.0000 C   0  0  2  0  0  0           0  0  0
   10.2667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0000   -0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2792   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9917   -1.4250    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2625   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2917    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4292   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292   -3.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2667   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4250   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4250   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -1.4167    0.0000 C   0  0  3  0  0  0           0  0  0
   11.6917   -4.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8417   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -4.0542    0.0000 S   0  0  0  0  0  0           0  0  0
   14.5667   -1.8542    0.0000 S   0  0  0  0  0  0           0  0  0
   13.1375   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8542   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4125   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1500   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9750   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  9  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10 13  1  0     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13 15  1  0     0  0
 14  6  1  0     0  0
 15 16  1  0     0  0
 16 14  1  0     0  0
 17  2  2  0     0  0
 18  6  2  0     0  0
 19  5  2  0     0  0
 20  7  2  0     0  0
 21 13  2  0     0  0
 22  8  2  0     0  0
 16 23  1  6     0  0
 24 23  2  0     0  0
 11 25  1  6     0  0
 12 26  1  6     0  0
  9 27  1  1     0  0
 28 27  1  0     0  0
 29 32  1  0     0  0
 30 24  1  0     0  0
 31 22  1  0     0  0
 32 30  1  0     0  0
 33 26  1  0     0  0
 34 26  1  0     0  0
 35 25  1  0     0  0
 36 25  1  0     0  0
 12  2  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.79588001734407

><pIC50 value against TTDR01167>
6.10237290870956

$$$$

  CDK    9/16/09,9:55

 24 26  0  0  0  0  0  0  0  0999 V2000
   20.0066  -14.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7900  -14.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4800  -15.3718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.1232  -14.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8307  -14.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0702  -15.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3588  -14.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0638  -16.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6408  -14.4944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7745  -14.1969    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9469  -15.6248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.8333  -15.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9237  -16.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7256  -16.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1359  -15.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5873  -14.9362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0611  -17.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5721  -17.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9069  -18.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7283  -18.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2139  -17.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8764  -17.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7518  -17.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0647  -19.2667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  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 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  7 11  1  0  0  0  0 
 18 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 20 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.3767507096021

><pIC50 value against TTDR01167>
6.23657200643706

$$$$

          11280715142D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    5.3417   -3.9375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2500   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2125   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -5.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0125   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3667   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0750   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9375   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0625   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0417   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7792   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7625   -1.7500    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  9  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9 20  1  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  1  1  0     0  0
 16 12  2  0     0  0
 17  7  2  0     0  0
 18 13  1  0     0  0
 19 16  1  0     0  0
 20 24  1  0     0  0
 21  8  2  0     0  0
 22 13  2  0     0  0
 23 15  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 26 21  1  0     0  0
 27 26  2  0     0  0
  4  5  2  0     0  0
 17 16  1  0     0  0
 22 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDR01167>
5

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
   -2.6854    0.1880    0.0000 N   0  0
   -2.6912    1.5331    0.0000 N   0  0
   -3.4825    1.2746    0.0000 C   0  0
   -3.4800    0.4414    0.0000 C   0  0
   -2.2008    0.8649    0.0000 C   0  0
   -1.3758    0.8696    0.0000 C   0  0
   -0.9610    0.1566    0.0000 C   0  0
   -0.1368    0.1609    0.0000 C   0  0
    0.2724    0.8783    0.0000 C   0  0
   -0.1485    1.5927    0.0000 C   0  0
   -0.9714    1.5849    0.0000 C   0  0
    0.2574    2.3110    0.0000 C   0  0
    1.0823    2.3186    0.0000 C   0  0
    1.4882    3.0368    0.0000 C   0  0
    2.3132    3.0444    0.0000 N   0  0
    1.0692    3.7475    0.0000 O   0  0
    2.7323    2.3338    0.0000 O   0  0
   -4.1860    1.7055    0.0000 C   0  0
   -4.1670    2.5309    0.0000 C   0  0
   -4.8696    2.9618    0.0000 C   0  0
   -5.5956    2.5680    0.0000 C   0  0
   -5.6103    1.7393    0.0000 C   0  0
   -4.9112    1.3118    0.0000 C   0  0
   -4.1453   -0.0464    0.0000 C   0  0
   -2.2901   -0.5360    0.0000 C   0  0
   -2.7202   -1.2401    0.0000 C   0  0
   -2.3255   -1.9645    0.0000 N   0  0
   -2.7547   -2.6665    0.0000 C   0  0
   -2.3634   -3.3888    0.0000 C   0  0
   -1.5384   -3.4134    0.0000 O   0  0
   -1.1062   -2.7096    0.0000 C   0  0
   -1.4989   -1.9811    0.0000 C   0  0
  2  3  1  0
 14 16  2  0
  7  8  1  0
 15 17  1  0
  4  1  1  0
  3 18  1  0
  8  9  2  0
 18 19  2  0
  1  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  5  2  2  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
 11  6  1  0
  4 24  1  0
  1 25  1  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 27 28  1  0
 12 13  2  0
  3  4  2  0
 13 14  1  0
  6  7  2  0
 14 15  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END

><pIC50 value against TTDS00095>
8

><pIC50 value against TTDR01167>
7.20065945054642

$$$$

  Mrv0541 04051115152D          

 21 22  0  0  0  0            999 V2000
    1.0745    0.5735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -3.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    3.5334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   -2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -3.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    4.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    3.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -0.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891   -3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -2.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -1.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904   -0.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591    0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    0.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    1.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    2.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    3.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0  0  0  0
 10  2  2  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5 12  1  0  0  0  0
  5  6  2  0  0  0  0
 21  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
 13 14  1  0  0  0  0
 18 14  1  0  0  0  0
 15  1  1  0  0  0  0
 15 14  2  0  0  0  0
 16  1  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  1  0  0  0
 21  3  1  0  0  0  0
M  END

><pIC50 value against TTDS00095>
7

><pIC50 value against TTDR01167>
7

$$$$

          11280715142D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3458   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2083   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4708   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    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  5  1  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 21  1  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14  6  1  0     0  0
 15  1  1  0     0  0
 16  4  1  0     0  0
 17  5  2  0     0  0
 18 12  1  0     0  0
 19 17  1  0     0  0
 20 16  2  0     0  0
 21 27  1  0     0  0
 22  8  2  0     0  0
 23 14  2  0     0  0
 24 19  2  0     0  0
 25 12  2  0     0  0
 26 15  1  0     0  0
 27 28  1  0     0  0
 28 26  1  0     0  0
 29 22  1  0     0  0
 30 29  2  0     0  0
  4  6  2  0     0  0
 24 14  1  0     0  0
 23 20  1  0     0  0
 25 30  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDR01167>
5.52287874528034

$$$$

          11280715292D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
   -1.0750    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -0.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3542   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0750    0.9083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6375    0.1000    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5083    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375    0.9250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3583   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6 10  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10 14  1  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
 14 15  1  0     0  0
 15 17  1  0     0  0
 16 13  1  0     0  0
 17 16  1  0     0  0
 18 12  2  0     0  0
 19 11  1  0     0  0
 20 18  1  0     0  0
 20 19  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.55284196865778

><pIC50 value against TTDR01167>
5.55284196865778

$$$$

  SciTegic05061116452D

  7  6  0  0  0  0            999 V2000
    0.1208    1.5917    0.0000 C   0  0
    0.8353    2.0042    0.0000 C   0  0
    1.5498    1.5917    0.0000 C   0  0
    2.2642    2.0042    0.0000 C   0  0
    2.9787    1.5917    0.0000 N   0  0
    2.2642    2.8292    0.0000 O   0  0
    3.6932    2.0042    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  2  3  1  0
  4  6  2  0
  1  2  1  0
  5  7  1  0
M  END

><pIC50 value against TTDS00095>
5.15490195998574

><pIC50 value against TTDR01167>
5.69897000433602

$$$$

  SciTegic01161211233D

 31 34  0  0  0  0            999 V2000
   10.7331   -6.4944    0.0000 C   0  0
   11.4495   -6.0810    0.0000 C   0  0
   11.4466   -5.2505    0.0000 C   0  0
   10.7313   -4.8414    0.0000 C   0  0
   10.0182   -6.0815    0.0000 C   0  0
   10.0195   -5.2526    0.0000 C   0  0
    9.2315   -4.9952    0.0000 N   0  0
    8.7432   -5.6651    0.0000 C   0  0
    9.2304   -6.3362    0.0000 N   0  0
   12.1596   -4.8353    0.0000 C   0  0
   12.8756   -5.2451    0.0000 C   0  0
   13.5885   -4.8299    0.0000 C   0  0
   14.3045   -5.2397    0.0000 N   0  0
   13.5854   -4.0049    0.0000 O   0  0
   15.0174   -4.8245    0.0000 O   0  0
    7.9182   -5.6639    0.0000 C   0  0
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    9.2024   -7.1607    0.0000 C   0  0
    9.9024   -7.5972    0.0000 C   0  0
    9.8745   -8.4217    0.0000 N   0  0
    9.1436   -8.8045    0.0000 C   0  0
    9.1138   -9.6253    0.0000 C   0  0
    9.8119  -10.0656    0.0000 C   0  0
   10.5417   -9.6789    0.0000 C   0  0
   10.5735   -8.8519    0.0000 C   0  0
 13 15  1  0
  3  4  2  0
  8 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 20 21  2  0
  3 10  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 23 18  1  0
 10 11  2  0
  9 24  1  0
  1  2  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
 26 27  1  0
  5  1  1  0
 12 13  1  0
  2  3  1  0
 12 14  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END

><pIC50 value against TTDS00095>
7.92081875395237

><pIC50 value against TTDR01167>
7.56863623584101

$$$$

  SciTegic10121214052D

 54 58  0  0  1  0            999 V2000
    5.0384   -0.5635    0.0000 N   0  0
   -0.1574    0.3687    0.0000 C   0  0
   -0.1492   -0.4641    0.0000 N   0  0
    1.2721    0.3936    0.0000 N   0  0
    4.1310    0.4185    0.0000 C   0  0
    0.5635   -1.6947    0.0000 C   0  0
    0.5511    0.7914    0.0000 C   0  0  1  0  0  0
    4.2305   -0.3895    0.0000 C   0  0
    2.7098   -0.4268    0.0000 N   0  0
    1.9806    0.8162    0.0000 C   0  0
    1.2803   -1.2845    0.0000 N   0  0
    2.7098   -1.2472    0.0000 C   0  0
   -0.1492   -1.2845    0.0000 C   0  0  1  0  0  0
    5.4445    0.1574    0.0000 C   0  0
    2.7015    0.4060    0.0000 C   0  0  2  0  0  0
    4.8893    0.7665    0.0000 C   0  0
    5.3947   -1.3094    0.0000 C   0  0
    3.4101    0.8287    0.0000 C   0  0
    1.9806   -1.6450    0.0000 C   0  0  2  0  0  0
    6.2151   -1.3715    0.0000 N   0  0
   -0.8784    0.7789    0.0000 O   0  0
    0.5635   -2.5275    0.0000 O   0  0
    1.9682    1.6366    0.0000 O   0  0
    3.4101   -1.6698    0.0000 O   0  0
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    5.5439   -3.7457    0.0000 O   0  0
   -0.8701   -0.0415    0.0000 C   0  0
    5.5481   -2.9253    0.0000 C   0  0
    6.2442    0.3314    0.0000 C   0  0
    5.1337    1.5496    0.0000 C   0  0
   -0.8701   -1.6947    0.0000 C   0  0
    6.6295   -2.0925    0.0000 C   0  0
    6.7538   -0.7500    0.0000 C   0  0
    1.9682   -2.4778    0.0000 C   0  0
    6.2690   -2.5151    0.0000 C   0  0
    4.8354   -2.5151    0.0000 C   0  0
   -0.1823    2.0220    0.0000 C   0  0
    1.2472    2.0344    0.0000 C   0  0
    2.6767   -2.8880    0.0000 C   0  0
   -1.5786   -0.4641    0.0000 C   0  0
    4.1186   -2.9004    0.0000 C   0  0
    3.4101   -2.4902    0.0000 C   0  0
    5.9210    1.7361    0.0000 C   0  0
    6.4928    1.1270    0.0000 C   0  0
    7.5121   -1.0856    0.0000 C   0  0
    7.4375   -1.9060    0.0000 C   0  0
    6.9776   -2.9377    0.0000 C   0  0
   -1.5786   -1.2845    0.0000 C   0  0
   -0.1947    2.8424    0.0000 C   0  0
    1.0879    1.4941    0.0000 H   0  0
   -0.3800   -2.1435    0.0000 H   0  0
    3.0222    1.3609    0.0000 H   0  0
    2.5358   -2.3661    0.0000 H   0  0
    0.4382    2.5202    0.0000 H   0  0
  2  7  1  0
  3  2  1  0
  4 10  1  0
  5  8  2  0
  6 11  1  0
  7  4  1  0
  8  1  1  0
  9 15  1  0
 10 15  1  0
 11 19  1  0
 12  9  1  0
 13  3  1  0
 14  1  1  0
 15 18  1  6
 16 14  2  0
 17  1  1  0
 18  5  1  0
 19 12  1  0
 20 17  1  0
 21  2  2  0
 22  6  2  0
 23 10  2  0
 24 12  2  0
  7 25  1  6
 26 28  2  0
 27  3  1  0
 28 36  1  0
 29 14  1  0
 30 16  1  0
 13 31  1  1
 32 20  1  0
 33 20  1  0
 19 34  1  6
 35 28  1  0
 36 41  1  0
 37 25  1  0
 25 38  1  6
 39 34  1  0
 40 27  1  0
 41 42  1  0
 42 39  1  0
 43 44  1  0
 44 29  2  0
 45 33  1  0
 46 32  1  0
 47 35  1  0
 48 40  1  0
 49 37  1  0
 16  5  1  0
 46 45  1  0
 43 30  2  0
  6 13  1  0
 48 31  1  0
  7 50  1  1
 13 51  1  6
 15 52  1  1
 19 53  1  1
 25 54  1  1
M  END

><pIC50 value against TTDS00095>
9.69897000433602

><pIC50 value against TTDR01167>
9.69897000433602

$$$$

  CDK    9/16/09,9:44

 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.6162    0.5407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912    0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037    1.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8710    1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042   -0.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -0.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -0.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2715    1.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8312    2.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507    3.1853    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    2.5810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6315    2.1850    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550   -1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904   -2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  9 10  2  0  0  0  0 
  5  9  1  0  0  0  0 
  5  1  1  0  0  0  0 
  9 11  1  0  0  0  0 
  1  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  2  3  2  0  0  0  0 
 11 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 15  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.24412514432751

><pIC50 value against TTDR01167>
6.25963731050576

$$$$

  SciTegic10121214052D

 50 53  0  0  1  0            999 V2000
    2.4166   -1.0699    0.0000 N   0  0
    5.2545   -1.0328    0.0000 C   0  0
    6.4070   -1.7019    0.0000 N   0  0
    1.6978   -3.9202    0.0000 C   0  0
    3.8335   -2.6561    0.0000 N   0  0
    3.1023   -0.6485    0.0000 C   0  0
    2.4166   -3.4494    0.0000 N   0  0
    0.9832   -2.6809    0.0000 N   0  0
    5.5890   -1.7887    0.0000 C   0  0
    0.9832   -1.0823    0.0000 C   0  0
    3.8335   -3.5071    0.0000 C   0  0
    1.6771   -0.6692    0.0000 C   0  0  2  0  0  0
    3.8211   -1.0534    0.0000 C   0  0  2  0  0  0
    6.5722   -0.9047    0.0000 C   0  0
    5.8617   -0.4998    0.0000 C   0  0
    0.9832   -3.5071    0.0000 C   0  0  2  0  0  0
    0.9832   -1.8837    0.0000 C   0  0
    4.5356   -0.6362    0.0000 C   0  0
    3.1229   -3.9202    0.0000 C   0  0  2  0  0  0
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    1.6771    0.1570    0.0000 C   0  0  2  0  0  0
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    4.5398   -4.7381    0.0000 C   0  0
   -0.4544   -2.6809    0.0000 C   0  0
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   -0.4544   -3.5071    0.0000 C   0  0
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    1.6689    0.9819    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
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  5 13  1  0
  6  1  1  0
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  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
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 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
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 22 10  2  0
 23  6  2  0
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 25 21  2  0
 26  3  1  0
 12 27  1  6
 28 35  1  0
 29  8  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 21  1  0
 35 40  1  0
 36 27  1  0
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 38 26  1  0
 39 33  1  0
 40 39  1  0
 41 29  1  0
 42 43  2  0
 43 31  1  0
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 45 41  1  0
 14  3  1  0
  4  7  1  0
 32 45  1  0
 42 30  1  0
 12 46  1  1
 13 47  1  1
 16 48  1  6
 19 49  1  1
 27 50  1  1
M  END

><pIC50 value against TTDS00095>
5.69897000433602

><pIC50 value against TTDR01167>
5.69897000433602

$$$$

          11280714462D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    4.6042   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -3.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9417   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7500   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167   -1.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0375   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  6  2  0     0  0
 10  9  1  0     0  0
 11  8  2  0     0  0
 12 10  2  0     0  0
 13  7  2  0     0  0
 14 10  1  0     0  0
 15 11  1  0     0  0
 16  2  1  0     0  0
 17 14  1  0     0  0
 18 15  2  0     0  0
 19 15  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
  3  2  1  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6

><pIC50 value against TTDR01167>
6

$$$$

  CDK    9/16/09,9:55

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.5144   -2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312   -3.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411   -3.8783    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -3.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -3.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573   -4.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8806   -3.0009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468   -2.7035    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743   -4.1315    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -3.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -4.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -4.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151   -4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665   -3.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   -5.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512   -6.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -6.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -7.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932   -6.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -5.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  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 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.13076828026902

><pIC50 value against TTDR01167>
6.23657200643706

$$$$

  SciTegic01161211232D

 25 27  0  0  0  0            999 V2000
   11.1356   -2.4754    0.0000 S   0  0
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   11.4918   -1.1876    0.0000 C   0  0
   10.6651   -1.2248    0.0000 C   0  0
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   12.4927   -2.3757    0.0000 C   0  0
   12.4899   -3.2007    0.0000 O   0  0
   13.2085   -1.9656    0.0000 C   0  0
   13.9216   -2.3805    0.0000 F   0  0
   13.2113   -1.1406    0.0000 F   0  0
   13.8828   -1.4856    0.0000 F   0  0
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    8.1793   -3.8300    0.0000 C   0  0
    7.3557   -3.7815    0.0000 S   0  0
    6.9019   -4.4705    0.0000 C   0  0
    6.6375   -3.3667    0.0000 O   0  0
    7.5667   -2.9792    0.0000 O   0  0
    6.0801   -4.5125    0.0000 C   0  0
    5.8614   -5.3080    0.0000 C   0  0
    6.5505   -5.7618    0.0000 C   0  0
    7.1948   -5.2467    0.0000 S   0  0
  2  6  1  0
  6  7  2  0
  2  3  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
  5 12  1  0
  6  8  1  0
 15 17  1  0
  3  4  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  2  0
 18 20  2  0
  8 10  1  0
 18 21  2  0
 19 22  2  0
  5  1  1  0
  8 11  1  0
 12 13  1  0
  1  2  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 19  1  0
M  END

><pIC50 value against TTDS00095>
5.41005039867429

><pIC50 value against TTDR01167>
6.2839966563652

$$$$

  SciTegic10121214052D

 50 53  0  0  1  0            999 V2000
    0.7580   -1.2220    0.0000 N   0  0
    3.6038   -1.1847    0.0000 C   0  0
    4.7513   -1.8558    0.0000 N   0  0
    0.0373   -4.0802    0.0000 C   0  0
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    1.4581   -0.7995    0.0000 C   0  0
    0.7580   -3.6080    0.0000 N   0  0
   -0.6669   -2.8458    0.0000 N   0  0
    3.9311   -1.9428    0.0000 C   0  0
   -0.6835   -1.2345    0.0000 C   0  0
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    2.1623   -1.2054    0.0000 C   0  0  2  0  0  0
    4.9253   -1.0563    0.0000 C   0  0
    4.2169   -0.6504    0.0000 C   0  0
   -0.6669   -3.6660    0.0000 C   0  0  2  0  0  0
   -0.6835   -2.0422    0.0000 C   0  0
    2.8831   -0.7871    0.0000 C   0  0
    1.4706   -4.0802    0.0000 C   0  0  2  0  0  0
    0.0373   -4.9004    0.0000 O   0  0
   -1.4043   -0.8326    0.0000 O   0  0
    1.4415    0.0207    0.0000 O   0  0
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   -1.3877   -4.0678    0.0000 C   0  0
    1.4581   -4.9004    0.0000 C   0  0
    3.6038   -5.3188    0.0000 C   0  0
   -0.7042    0.4059    0.0000 C   0  0
    0.7249    0.4225    0.0000 C   0  0
    5.3105   -3.2973    0.0000 C   0  0
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    2.8997   -4.9004    0.0000 C   0  0
    2.1789   -5.3188    0.0000 C   0  0
   -2.1084   -2.8458    0.0000 C   0  0
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   -0.7042    1.2385    0.0000 C   0  0
   -2.1084   -3.6660    0.0000 C   0  0
    0.6988   -0.3563    0.0000 H   0  0
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   -0.6765   -4.4909    0.0000 H   0  0
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  2 18  1  0
  3  9  1  0
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  5 13  1  0
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  8 17  1  0
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 11  5  1  0
 12  1  1  0
 13  6  1  0
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 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 34  1  0
 25 24  2  0
 26  3  1  0
 12 27  1  6
 28  8  1  0
 29 24  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 39  1  0
 35 27  1  0
 27 36  1  6
 37 26  1  0
 38 29  1  0
 39 40  1  0
 40 33  1  0
 41 28  1  0
 42 43  2  0
 43 31  1  0
 44 35  1  0
 45 41  1  0
 14  3  1  0
  4  7  1  0
 32 45  1  0
 42 30  1  0
 12 46  1  1
 13 47  1  1
 16 48  1  6
 19 49  1  1
 27 50  1  1
M  END

><pIC50 value against TTDS00095>
7.13076828026902

><pIC50 value against TTDR01167>
7.13076828026902

$$$$

          11280715002D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -1.4083    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7375    1.2958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1250    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4000    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4417    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1625    1.1458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6958   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1250   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750    1.1458    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  5  1  0     0  0
  5  1  1  0     0  0
  6  7  2  0     0  0
  7  1  1  0     0  0
  8 17  1  0     0  0
  9  3  2  0     0  0
 10  8  2  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  2  1  0     0  0
 15 16  1  0     0  0
 16  5  2  0     0  0
 17 19  1  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
 20 18  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
  4  6  1  0     0  0
 14 15  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.09528445472132

><pIC50 value against TTDR01167>
7.09528445472132

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    0.7023   -0.4823    0.0000 N   0  0
    3.5454   -0.4485    0.0000 C   0  0
    4.7004   -1.1169    0.0000 N   0  0
   -0.0084   -3.3296    0.0000 C   0  0
    2.1366   -2.0731    0.0000 N   0  0
    1.4004   -0.0635    0.0000 C   0  0
    0.7023   -2.8600    0.0000 N   0  0
   -0.7319   -2.1069    0.0000 N   0  0
    3.8838   -1.1973    0.0000 C   0  0
   -0.7446   -0.4993    0.0000 C   0  0
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   -0.0254   -0.0804    0.0000 C   0  0  2  0  0  0
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    4.8738   -0.3089    0.0000 C   0  0
    4.1631    0.1015    0.0000 C   0  0
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  2 18  1  0
  3  9  1  0
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 20  4  2  0
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 22  6  2  0
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 14  3  1  0
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 31 46  1  0
 43 29  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 27 51  1  1
M  END

><pIC50 value against TTDS00095>
5.83863199776503

><pIC50 value against TTDR01167>
5.83863199776503

$$$$

          11280715302D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    2.0792   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -1.0542    0.0000 N   0  0  0  0  0  0           0  0  0
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    3.3625   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.6417   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9 14  2  0     0  0
 10  9  1  0     0  0
 11  7  1  0     0  0
 12  7  2  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15 11  2  0     0  0
 16 19  1  0     0  0
 17  1  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 16  2  0     0  0
 21 16  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
 15  9  1  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.27572413039921

><pIC50 value against TTDR01167>
6.27572413039921

$$$$

          11280715532D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
   11.3833   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3833   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0954   -7.6000    0.0000 N   0  0  3  0  0  0           0  0  0
   12.8074   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8074   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0954   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5230   -5.9563    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2363   -6.3709    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9520   -5.9604    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6669   -6.3742    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9561   -5.1346    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3818   -5.9624    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5212   -7.6052    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0954   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3809   -8.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6677   -8.4206    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9537   -8.8324    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9533   -9.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6728  -10.0706    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3838   -9.6564    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0940  -10.0649    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8069   -9.6497    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2403  -10.0697    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2414  -10.8947    0.0000 C   0  0  0  0  0  0           0  0  0
 10 12  1  0     0  0
  5  6  2  0     0  0
  4 13  2  0     0  0
  3 14  1  0     0  0
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 17 18  2  0     0  0
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 19 20  2  0     0  0
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 21 22  1  0     0  0
 20 21  1  0     0  0
  9 11  2  0     0  0
  4  5  1  0     0  0
 23 24  1  0     0  0
 18 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.30102999566398

><pIC50 value against TTDR01167>
6.30102999566398

$$$$

          11280715302D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -3.0083   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6125   -2.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8833   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1958   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6333   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4250   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5167   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2708   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0333   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0958   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4708   -1.5292    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  7  1  0     0  0
  6  4  2  0     0  0
  7  8  2  0     0  0
  8 12  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 13  1  0     0  0
 12 15  2  0     0  0
 13  1  1  0     0  0
 14 21  1  0     0  0
 15 19  1  0     0  0
 16 18  2  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20  4  1  0     0  0
 21 11  1  0     0  0
 22  6  1  0     0  0
 23 20  2  0     0  0
 24 23  1  0     0  0
  6  2  1  0     0  0
 22 24  2  0     0  0
 16 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.22914798835786

><pIC50 value against TTDR01167>
7.22914798835786

$$$$

  SciTegic10121214052D

 49 52  0  0  1  0            999 V2000
    2.4754   -0.6883    0.0000 N   0  0
    5.3240   -0.6759    0.0000 C   0  0
    6.4808   -1.3434    0.0000 N   0  0
    1.7539   -3.5576    0.0000 C   0  0
    3.8976   -2.3012    0.0000 N   0  0
    3.1637   -0.2903    0.0000 C   0  0
    2.4754   -3.0891    0.0000 N   0  0
    1.0366   -2.3179    0.0000 N   0  0
    5.6598   -1.4305    0.0000 C   0  0
    1.0325   -0.7090    0.0000 C   0  0
    3.8976   -3.1513    0.0000 C   0  0
    1.7332   -0.2903    0.0000 C   0  0  2  0  0  0
    3.8810   -0.6883    0.0000 C   0  0  2  0  0  0
    6.6467   -0.5224    0.0000 C   0  0
    5.9335   -0.1161    0.0000 C   0  0
    1.0366   -3.1513    0.0000 C   0  0  2  0  0  0
    1.0325   -1.5093    0.0000 C   0  0
    4.6025   -0.2737    0.0000 C   0  0
    3.1844   -3.5576    0.0000 C   0  0  2  0  0  0
    1.7539   -4.3786    0.0000 O   0  0
    0.3152   -0.3027    0.0000 O   0  0
    6.0330   -4.3786    0.0000 C   0  0
    3.1637    0.5473    0.0000 O   0  0
    4.6067   -3.5576    0.0000 O   0  0
    6.0247   -3.5742    0.0000 O   0  0
    7.0323   -1.9447    0.0000 O   0  0
    1.7332    0.5307    0.0000 C   0  0  2  0  0  0
    0.3276   -1.8949    0.0000 C   0  0
    6.7462   -4.7933    0.0000 O   0  0
    7.3682   -0.1161    0.0000 C   0  0
    5.9335    0.7049    0.0000 C   0  0
    0.3276   -3.5576    0.0000 C   0  0
    3.1762   -4.3786    0.0000 C   0  0
    5.3240   -4.7933    0.0000 C   0  0
    1.0118    0.9329    0.0000 C   0  0
    2.4423    0.9536    0.0000 C   0  0
    7.0199   -2.7864    0.0000 C   0  0
    4.6067   -4.3786    0.0000 C   0  0
    3.8976   -4.7933    0.0000 C   0  0
   -0.3856   -2.3179    0.0000 C   0  0
    6.6467    1.1195    0.0000 C   0  0
    7.3682    0.7173    0.0000 C   0  0
    1.0076    1.7539    0.0000 C   0  0
   -0.3856   -3.1513    0.0000 C   0  0
    2.4154    0.1736    0.0000 H   0  0
    3.9389    0.1347    0.0000 H   0  0
    1.0387   -3.9763    0.0000 H   0  0
    3.8696   -4.0171    0.0000 H   0  0
    1.7212    1.3556    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22 34  1  0
 23  6  2  0
 24 11  2  0
 25 22  2  0
 26  3  1  0
 12 27  1  6
 28  8  1  0
 29 22  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 38  1  0
 35 27  1  0
 27 36  1  6
 37 26  1  0
 38 39  1  0
 39 33  1  0
 40 28  1  0
 41 31  1  0
 42 41  2  0
 43 35  1  0
 44 40  1  0
 14  3  1  0
  4  7  1  0
 32 44  1  0
 42 30  1  0
 12 45  1  1
 13 46  1  1
 16 47  1  6
 19 48  1  1
 27 49  1  1
M  END

><pIC50 value against TTDS00095>
6.54975089168064

><pIC50 value against TTDR01167>
6.54975089168064

$$$$

  SciTegic04151115542D

 28 29  0  0  0  0            999 V2000
    7.9027   -6.8125    0.0000 C   0  0
    7.9016   -7.6398    0.0000 C   0  0
    8.6164   -8.0527    0.0000 C   0  0
    9.3328   -7.6394    0.0000 C   0  0
    8.6146   -6.3997    0.0000 C   0  0
    8.6121   -5.5747    0.0000 O   0  0
    7.8964   -5.1643    0.0000 C   0  0
    7.8940   -4.3393    0.0000 C   0  0
    8.6072   -3.9247    0.0000 C   0  0
    9.3303   -6.8101    0.0000 C   0  0
    9.3229   -4.3351    0.0000 C   0  0
   10.0435   -6.3954    0.0000 N   0  0
   10.7592   -6.8057    0.0000 C   0  0
   11.4724   -6.3911    0.0000 C   0  0
   10.7617   -7.6307    0.0000 O   0  0
   12.1882   -6.8014    0.0000 C   0  0
   11.4699   -5.5661    0.0000 O   0  0
   10.7542   -5.1557    0.0000 C   0  0
   10.0410   -5.5704    0.0000 C   0  0
    9.3253   -5.1601    0.0000 C   0  0
   12.9014   -6.3867    0.0000 C   0  0
   13.6171   -6.7971    0.0000 C   0  0
   14.3303   -6.3824    0.0000 C   0  0
   15.0460   -6.7927    0.0000 C   0  0
   15.7592   -6.3781    0.0000 C   0  0
   16.4750   -6.7884    0.0000 N   0  0
   15.7567   -5.5531    0.0000 O   0  0
   17.1882   -6.3737    0.0000 O   0  0
  5  6  1  0
 13 14  1  0
  1  2  2  0
 13 15  2  0
  6  7  1  0
 14 16  1  0
  3  4  2  0
 14 17  1  0
  7  8  1  0
 17 18  1  0
  4 10  1  0
 18 19  1  0
  8  9  1  0
 19 20  1  0
 16 21  1  0
 10  5  2  0
 21 22  1  0
  9 11  1  0
 22 23  1  0
 11 20  1  0
 23 24  1  0
  5  1  1  0
 24 25  1  0
 10 12  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 12 13  1  0
 26 28  1  0
M  END

><pIC50 value against TTDS00095>
6.35753547975788

><pIC50 value against TTDR01167>
8.02779716162093

$$$$

          02180811102D 1   1.00000     0.00000     0

 56 60  0     1  0            999 V2000
   -3.9139   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9151   -3.7398    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2003   -4.1527    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2021   -2.4997    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4867   -2.9088    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4859   -3.7357    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7706   -4.1466    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0556   -3.7319    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0604   -2.9019    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7763   -2.4947    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3395   -4.1416    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3733   -3.7263    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0894   -4.1360    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0879   -4.9594    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8032   -5.3691    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5170   -4.9537    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5111   -4.1245    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7953   -3.7186    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2336   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2379   -6.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9459   -4.9463    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6625   -5.3550    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3748   -4.9388    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0915   -5.3476    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8038   -4.9314    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5204   -5.3401    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7995   -4.1064    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2327   -4.9239    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9493   -5.3327    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6285   -2.5001    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1984   -4.9777    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6668   -6.1800    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9565   -6.5982    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3855   -6.5907    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6616   -4.9165    0.0000 S   0  0  0  0  0  0           0  0  0
   10.3782   -5.3252    0.0000 S   0  0  0  0  0  0           0  0  0
   11.0905   -4.9090    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8071   -5.3178    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5195   -4.9016    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2361   -5.3103    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9484   -4.8941    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6650   -5.3029    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3773   -4.8866    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0939   -5.2954    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3730   -4.0617    0.0000 O   0  0  0  0  0  0           0  0  0
   16.8062   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5614   -5.2057    0.0000 S   0  0  0  0  0  0           0  0  0
   18.1102   -4.5897    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6940   -3.8773    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8879   -4.0532    0.0000 N   0  0  0  0  0  0           0  0  0
   18.9311   -4.6716    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2664   -5.4258    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0865   -5.5080    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5688   -4.8376    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2252   -4.0829    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4061   -4.0043    0.0000 C   0  0  0  0  0  0           0  0  0
 25 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
  1 30  1  0     0  0
  6  7  1  4     0  0
  3 31  2  0     0  0
 14 15  1  0     0  0
 22 32  1  1     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
 32 34  2  0     0  0
  7  8  2  0     0  0
 29 35  1  0     0  0
 16 17  1  0     0  0
 35 36  1  0     0  0
  5  4  2  0     0  0
 36 37  1  0     0  0
 17 18  2  0     0  0
 37 38  1  0     0  0
 18 13  1  0     0  0
 38 39  1  0     0  0
  8  9  1  0     0  0
 39 40  1  0     0  0
 16 19  1  0     0  0
 40 41  1  0     0  0
  4  1  1  0     0  0
 41 42  1  0     0  0
 19 20  2  0     0  0
 42 43  1  0     0  0
  9 10  2  0     0  0
 43 44  1  0     0  0
 19 21  1  0     0  0
 43 45  2  0     0  0
 10  5  1  0     0  0
 44 46  1  0     0  0
 46 47  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 47 48  1  0     0  0
 48 49  2  0     0  0
 49 50  1  0     0  0
 50 46  2  0     0  0
 23 24  1  0     0  0
 48 51  1  0     0  0
  2  3  1  0     0  0
 51 52  2  0     0  0
 24 25  1  0     0  0
 52 53  1  0     0  0
 11 12  1  0     0  0
 53 54  2  0     0  0
 25 26  1  0     0  0
 54 55  1  0     0  0
  5  6  1  0     0  0
 55 56  2  0     0  0
 56 51  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.56863623584101

><pIC50 value against TTDR01167>
6.56863623584101

$$$$

          11280715002D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    1.5625   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6750   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9917   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7042   -1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6792    1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4167   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5708   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -1.5625    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 17  1  0     0  0
  8  4  1  0     0  0
  9  6  2  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  5  1  0     0  0
 16 15  2  0     0  0
 17 21  1  0     0  0
 18  8  2  0     0  0
 19 11  1  0     0  0
 20 13  1  0     0  0
 21 23  1  0     0  0
 22 19  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
  4  5  2  0     0  0
 16 18  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.50863830616573

><pIC50 value against TTDR01167>
8.50863830616573

$$$$

          11280714502D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    4.3625   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6500   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6625   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3792   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7917   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 16  2  0     0  0
  6 13  2  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12 10  2  0     0  0
 13 11  1  0     0  0
 14  6  1  0     0  0
 15 19  2  0     0  0
 16 20  1  0     0  0
 17  3  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 18  2  0     0  0
 21  9  1  0     0  0
 22 14  2  0     0  0
 23 14  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
  6 12  1  0     0  0
  5 15  1  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.61978875828839

><pIC50 value against TTDR01167>
6.61978875828839

$$$$

  SciTegic01091216402D

 36 37  0  0  0  0            999 V2000
    8.0537   -5.2831    0.0000 C   0  0  2  0  0  0
    7.8000   -6.0679    0.0000 C   0  0
    6.9610   -6.0973    0.0000 C   0  0
    6.6941   -6.8773    0.0000 N   0  0
    5.8629   -6.8798    0.0000 C   0  0  1  0  0  0
    5.5953   -6.0972    0.0000 C   0  0
    4.7811   -6.0675    0.0000 N   0  0
    4.5400   -5.2895    0.0000 C   0  0  1  0  0  0
    5.1912   -4.8022    0.0000 C   0  0
    4.9465   -4.0278    0.0000 N   0  0
    6.2734   -3.9900    0.0000 C   0  0  2  0  0  0
    6.9336   -3.5082    0.0000 C   0  0
    7.6196   -4.0013    0.0000 C   0  0
    7.3859   -4.7910    0.0000 O   0  0
    6.2911   -4.8148    0.0000 O   0  0
    5.5677   -2.7125    0.0000 C   0  0  2  0  0  0
    6.2692   -2.2782    0.0000 C   0  0
    4.8409   -2.3222    0.0000 C   0  0
    6.2437   -1.4536    0.0000 C   0  0
    5.9766   -5.0549    0.0000 O   0  0
    6.0872   -5.4349    0.0000 O   0  0
    5.4496   -7.5937    0.0000 C   0  0
    4.6246   -7.5927    0.0000 C   0  0
    4.2130   -6.8777    0.0000 S   0  0
    6.4697   -5.4346    0.0000 O   0  0
    8.4001   -3.7340    0.0000 O   0  0
    3.8218   -4.8835    0.0000 C   0  0
    8.8390   -5.0302    0.0000 C   0  0
    9.4507   -5.5839    0.0000 C   0  0
   10.2360   -5.3310    0.0000 C   0  0
   10.8476   -5.8846    0.0000 C   0  0
    5.9782  -10.1329    0.0000 S   0  0
    1.1071   -6.7276    0.0000 S   0  0
    5.5932   -3.5371    0.0000 C   0  0  1  0  0  0
    4.8787   -3.1246    0.0000 H   0  0
    3.3880   -6.8767    0.0000 C   0  0
 16 17  1  0
  4  5  1  0
 16 18  1  1
  5  6  1  0
 17 19  1  0
  6  7  1  0
  9 20  2  0
  3  4  1  0
  6 21  2  0
  8  9  1  0
  5 22  1  6
  9 10  1  0
 22 23  1  0
 34 10  1  0
 23 24  1  0
  7  8  1  0
 11 12  1  0
 12 13  1  0
  3 25  2  0
 13 14  1  0
 13 26  2  0
 11 34  1  0
  8 27  1  6
  1 14  1  0
  1 28  1  6
 28 29  2  0
 11 15  1  6
 29 30  1  0
  1  2  1  0
 30 31  1  0
 34 16  1  0
 31 32  1  0
  2  3  1  0
 27 33  1  0
 34 35  1  1
 33 32  1  0
 24 36  1  0
M  END

><pIC50 value against TTDS00095>
5.1249387366083

><pIC50 value against TTDR01167>
5.00436480540245

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
    6.0656  -20.9256    0.0000 N   0  0
    6.5142  -19.6574    0.0000 C   0  0
    5.6820  -19.6337    0.0000 N   0  0
    5.4036  -20.4181    0.0000 C   0  0
    6.7502  -20.4520    0.0000 C   0  0
    7.4619  -20.8693    0.0000 C   0  0
    7.4552  -21.6942    0.0000 C   0  0
    8.1665  -22.1106    0.0000 C   0  0
    8.8843  -21.7022    0.0000 C   0  0
    8.8864  -20.8729    0.0000 C   0  0
    8.1745  -20.4601    0.0000 C   0  0
    9.6017  -20.4619    0.0000 C   0  0
   10.3153  -20.8760    0.0000 C   0  0
   11.0307  -20.4650    0.0000 C   0  0
   11.7442  -20.8791    0.0000 N   0  0
   11.0324  -19.6400    0.0000 O   0  0
   11.7425  -21.7041    0.0000 O   0  0
    4.6877  -20.8282    0.0000 C   0  0
    7.0169  -19.0033    0.0000 C   0  0
    6.0458  -21.7504    0.0000 C   0  0  2  0  0  0
    5.3203  -22.1442    0.0000 C   0  0
    5.2986  -22.9653    0.0000 C   0  0
    6.0011  -23.3986    0.0000 C   0  0
    6.7270  -23.0046    0.0000 N   0  0
    6.7505  -22.1773    0.0000 C   0  0
    7.4300  -23.4364    0.0000 C   0  0
    7.4074  -24.2611    0.0000 C   0  0
    3.9780  -20.4123    0.0000 C   0  0
    3.2626  -20.8217    0.0000 C   0  0
    3.2593  -21.6475    0.0000 C   0  0
    3.9774  -22.0623    0.0000 C   0  0
    4.6899  -21.6506    0.0000 C   0  0
  2  3  1  0
 14 16  2  0
  7  8  1  0
 15 17  1  0
  4  1  1  0
  4 18  1  0
  8  9  2  0
  2 19  1  0
  1  5  1  0
 20  1  1  1
 20 21  1  0
  9 10  1  0
  5  2  2  0
 10 11  2  0
 11  6  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 10 12  1  0
 24 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 18 28  2  0
  3  4  2  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  6  7  2  0
 30 31  1  0
 14 15  1  0
 31 32  2  0
 32 18  1  0
M  END

><pIC50 value against TTDS00095>
6.20065945054642

><pIC50 value against TTDR01167>
6.20065945054642

$$$$

  CDK    9/16/09,9:47

 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.5181   -3.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193   -4.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044   -4.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880   -4.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -3.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062   -3.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779   -3.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -3.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -2.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510   -3.0591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670   -3.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -3.0537    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -4.2939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -3.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -3.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2327   -3.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -2.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9470   -3.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6616   -3.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6623   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3760   -1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0914   -2.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0885   -3.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3742   -3.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  8 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.77728352885242

><pIC50 value against TTDR01167>
6.28650945690606

$$$$

          11280715532D 1   1.00000     0.00000     0

 25 25  0     1  0            999 V2000
    8.4963  -22.4301    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2099  -22.0170    0.0000 C   0  0  2  0  0  0           0  0  0
    9.9235  -22.4260    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6371  -22.0129    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3507  -22.4218    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0643  -22.0087    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7779  -22.4176    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4915  -22.0045    0.0000 S   0  0  0  0  0  0           0  0  0
    9.2081  -21.1907    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9228  -20.7761    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9210  -19.9498    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6393  -21.1876    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6356  -19.5351    0.0000 C   0  0  3  0  0  0           0  0  0
   11.3466  -19.1168    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0525  -20.2485    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2199  -18.8210    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7803  -22.0179    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4973  -23.2564    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0652  -22.4318    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1303  -23.2514    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5252  -23.8168    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3835  -21.9664    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7085  -23.6997    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5935  -22.2131    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2960  -22.9851    0.0000 C   0  0  0  0  0  0           0  0  0
 11 13  1  0     0  0
  6  7  1  0     0  0
 13 14  1  0     0  0
  3  4  1  0     0  0
 13 15  1  0     0  0
  7  8  1  0     0  0
 13 16  1  0     0  0
  1 17  1  0     0  0
  2  9  1  1     0  0
  1 18  2  0     0  0
  4  5  1  0     0  0
 17 19  1  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 19 22  1  0     0  0
  5  6  1  0     0  0
 21 23  1  0     0  0
 10 12  2  0     0  0
 22 24  1  0     0  0
  1  2  1  0     0  0
 23 25  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.04575749056067

><pIC50 value against TTDR01167>
7.63827216398241

$$$$

          08180812482D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    4.6944   -1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6933   -2.5357    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4081   -2.9486    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1245   -2.5352    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1217   -1.7047    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4063   -1.2956    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9785   -2.9476    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9778   -3.7726    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2630   -4.1846    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6920   -4.1857    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6913   -5.0107    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4068   -3.7738    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1209   -4.1868    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5489   -3.7715    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8341   -4.1834    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5495   -2.9465    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1199   -3.7704    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4052   -4.1823    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3090   -3.7692    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0238   -4.1812    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7379   -3.7681    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4527   -4.1800    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1669   -3.7670    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4534   -5.0050    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8817   -4.1789    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8346   -1.2895    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5891   -1.6197    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9174   -0.4662    0.0000 S   0  0  0  0  0  0           0  0  0
    7.7236   -0.2915    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1344   -1.0046    0.0000 C   0  0  0  0  0  0           0  0  0
 15 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 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  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 10 12  1  0     0  0
 23 25  1  0     0  0
  6  1  1  0     0  0
  5 26  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 27 30  1  0     0  0
 29 28  1  0     0  0
 28 26  1  0     0  0
  9 14  1  0     0  0
  2  7  1  0     0  0
 29 30  2  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  2  0     0  0
  8  7  1  1     0  0
M  END

><pIC50 value against TTDS00095>
5.29499204066666

><pIC50 value against TTDR01167>
5.00043451177402

$$$$

  SciTegic10121214052D

 47 49  0  0  1  0            999 V2000
    0.0913    0.3691    0.0000 C   0  0
    0.1037   -0.4645    0.0000 N   0  0
    1.5221    0.3940    0.0000 N   0  0
    0.8129   -1.6963    0.0000 C   0  0
    0.8005    0.7921    0.0000 C   0  0  1  0  0  0
    1.5346   -1.2857    0.0000 N   0  0
    2.9654   -0.4272    0.0000 N   0  0
    2.2314    0.8170    0.0000 C   0  0
    2.9654   -1.2484    0.0000 C   0  0
    0.1037   -1.2857    0.0000 C   0  0  1  0  0  0
    2.9406    0.4064    0.0000 C   0  0  2  0  0  0
    2.2314   -1.6466    0.0000 C   0  0  2  0  0  0
   -0.6304    0.7797    0.0000 O   0  0
    0.8129   -2.5300    0.0000 O   0  0
    2.2189    1.6382    0.0000 O   0  0
    3.6622   -1.6714    0.0000 O   0  0
    0.7880    1.6258    0.0000 C   0  0  2  0  0  0
    5.8023   -3.7493    0.0000 O   0  0
   -0.6179   -0.0539    0.0000 C   0  0
    3.6622    0.8295    0.0000 C   0  0
    5.8023   -2.9281    0.0000 C   0  0
    4.3839    0.4189    0.0000 C   0  0
    5.0931    0.8419    0.0000 O   0  0
    5.8147    0.4562    0.0000 C   0  0
   -0.6179   -1.6963    0.0000 C   0  0
    2.2189   -2.4802    0.0000 C   0  0
    6.5239   -2.5175    0.0000 C   0  0
    5.0931   -2.5175    0.0000 C   0  0
    0.0664    2.0239    0.0000 C   0  0
    1.4973    2.0364    0.0000 C   0  0
    5.8272   -0.3774    0.0000 C   0  0
    6.5239    0.8792    0.0000 C   0  0
    2.9406   -2.8908    0.0000 C   0  0
   -1.3271   -0.4645    0.0000 C   0  0
    4.3714   -2.9032    0.0000 C   0  0
    3.6622   -2.4926    0.0000 C   0  0
    7.2332   -2.9406    0.0000 C   0  0
   -1.3271   -1.2857    0.0000 C   0  0
    0.0539    2.8451    0.0000 C   0  0
    7.2456    0.4811    0.0000 C   0  0
    6.5488   -0.7756    0.0000 C   0  0
    7.2580   -0.3526    0.0000 C   0  0
    0.1103    1.2440    0.0000 H   0  0
    0.1006   -2.1107    0.0000 H   0  0
    2.9986    1.2294    0.0000 H   0  0
    2.7601   -2.2799    0.0000 H   0  0
    0.7795    2.4508    0.0000 H   0  0
  2  1  1  0
  3  5  1  0
  4 10  1  0
  5  1  1  0
  6  4  1  0
  7 11  1  0
  8  3  1  0
  9  7  1  0
 10  2  1  0
 11  8  1  0
 12  6  1  0
 13  1  2  0
 14  4  2  0
 15  8  2  0
 16  9  2  0
  5 17  1  6
 18 21  2  0
 19  2  1  0
 11 20  1  6
 21 28  1  0
 22 20  1  0
 23 22  1  0
 24 23  1  0
 10 25  1  1
 12 26  1  6
 27 21  1  0
 28 35  1  0
 29 17  1  0
 17 30  1  6
 31 24  2  0
 32 24  1  0
 33 26  1  0
 34 19  1  0
 35 36  1  0
 36 33  1  0
 37 27  1  0
 38 34  1  0
 39 29  1  0
 40 32  2  0
 41 31  1  0
 42 40  1  0
 38 25  1  0
  9 12  1  0
 41 42  2  0
  5 43  1  1
 10 44  1  6
 11 45  1  1
 12 46  1  1
 17 47  1  1
M  END

><pIC50 value against TTDS00095>
7.46852108295774

><pIC50 value against TTDR01167>
7.46852108295774

$$$$

  SciTegic06141115222D

 20 20  0  0  0  0            999 V2000
    2.2695   -6.7308    0.0000 C   0  0
    2.2700   -5.9024    0.0000 C   0  0
    2.9878   -5.4838    0.0000 C   0  0
    2.9819   -4.6537    0.0000 C   0  0
    3.6998   -4.2350    0.0000 C   0  0
    3.6980   -3.4026    0.0000 C   0  0
    1.5517   -7.1495    0.0000 O   0  0
    2.9932   -7.1423    0.0000 N   0  0
    4.4158   -2.9839    0.0000 S   0  3
    5.1355   -3.3977    0.0000 C   0  0
    5.1412   -4.2277    0.0000 C   0  0
    5.8586   -4.6373    0.0000 C   0  0
    6.5765   -4.2188    0.0000 C   0  0
    6.5770   -3.3903    0.0000 C   0  0
    5.8534   -2.9789    0.0000 C   0  0
    2.9953   -7.9748    0.0000 O   0  0
    4.4132   -2.1575    0.0000 O   0  5
    7.2930   -4.6305    0.0000 N   0  0
    8.0078   -4.2159    0.0000 C   0  0
    7.2945   -5.4569    0.0000 C   0  0
  5  6  1  0
  1  7  2  0
  1  8  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
  9 10  1  0
  6  9  1  0
  8 16  1  0
  1  2  1  0
  9 17  1  0
  2  3  1  0
 13 18  1  0
  3  4  1  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
M  CHG  2   9   1  17  -1
M  END

><pIC50 value against TTDS00095>
5.65757731917779

><pIC50 value against TTDR01167>
5.65757731917779

$$$$

  CDK    9/16/09,9:55

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.8090   -2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284   -3.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767   -3.5272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261   -2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6101   -2.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073   -3.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -4.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -2.7934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038   -2.4819    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -3.9250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967   -3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786   -3.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033   -4.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257   -3.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5027   -2.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3012   -4.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1176   -4.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6115   -5.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2837   -6.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819   -6.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6020   -6.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9251   -5.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4249   -5.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0975   -7.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8236   -8.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4738   -8.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1442   -8.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9175   -7.2889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  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 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
  7 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 25 26  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 25  2  0  0  0  0 
 22 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.31875876262441

><pIC50 value against TTDR01167>
6.11918640771921

$$$$

  CDK    9/16/09,9:47

 27 28  0  0  0  0  0  0  0  0999 V2000
   17.3072    0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0201    1.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7361    0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0170    2.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4490    1.3309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.1651    0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8780    1.3363    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.1682    0.0961    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.5940    0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5971    0.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5544    1.2396    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0047    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4199   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2262    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2875    1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5734    0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8586    1.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5743   -0.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1445    0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4296    1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7156    0.6214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0007    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0033    1.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2893    2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5742    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5777    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2923    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
 14  1  2  0  0  0  0 
  2  4  2  0  0  0  0 
 12 15  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  9  1  0  0  0  0 
 16 18  2  0  0  0  0 
  3  5  1  0  0  0  0 
 17 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1 11  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 24 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.4145392704915

><pIC50 value against TTDR01167>
6.6903698325741

$$$$

          11280714592D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    0.1417    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -1.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417    2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2875    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542    2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0083    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5667    0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2875    1.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7 13  2  0     0  0
  8 17  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  2  0     0  0
 12  8  2  0     0  0
 13 11  1  0     0  0
 14  1  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17 19  1  0     0  0
 18 14  1  0     0  0
 19 22  1  0     0  0
 20 18  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
  7  2  1  0     0  0
  6  9  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.24795155218056

><pIC50 value against TTDR01167>
7.24795155218056

$$$$

          11280715252D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -2.3250    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0500    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3083    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9000   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083    1.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7125    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -0.8417    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 12  2  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9 13  2  0     0  0
 10  6  1  0     0  0
 11 15  2  0     0  0
 12 16  1  0     0  0
 13 18  1  0     0  0
 14  9  1  0     0  0
 15 14  1  0     0  0
 16 14  2  0     0  0
 17  4  1  0     0  0
 18 22  1  0     0  0
 19 10  2  0     0  0
 20 10  1  0     0  0
 21 17  1  0     0  0
 22 23  1  0     0  0
 23 21  1  0     0  0
 24 19  1  0     0  0
 25 20  2  0     0  0
 26 25  1  0     0  0
  5  7  2  0     0  0
  6 11  1  0     0  0
 26 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.00436480540245

><pIC50 value against TTDR01167>
6.00436480540245

$$$$

          01230816042D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
   -3.4681  -10.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4693  -11.5732    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7544  -11.9860    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0380  -11.5727    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0409  -10.7422    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7562  -10.3330    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3279  -10.3270    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1841  -11.9851    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.8982  -11.5720    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1847  -12.8101    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6119  -10.7368    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1010  -10.3216    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6088  -11.5618    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8170  -10.7314    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5299  -10.3162    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2459  -10.7260    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9589  -10.3108    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6749  -10.7206    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3878  -10.3054    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1038  -10.7152    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167  -10.3001    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1069  -11.5402    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5327  -10.7099    0.0000 O   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 11 13  2  0     0  0
  1  2  2  0     0  0
 12 14  1  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  2  8  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 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  1  0     0  0
  2  3  1  0     0  0
 20 22  2  0     0  0
  7 11  1  0     0  0
 21 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.67985371388895

><pIC50 value against TTDR01167>
7.46218090492673

$$$$

          11280715092D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    6.8750    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667    1.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5875   -0.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8792   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.3125   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000    0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -0.1792    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  7  1  0     0  0
  5  4  1  0     0  0
  6 13  1  0     0  0
  7 11  2  0     0  0
  8 10  1  0     0  0
  9  3  1  0     0  0
 10  6  2  0     0  0
 11  6  1  0     0  0
 12  1  1  0     0  0
 13 15  1  0     0  0
 14 12  1  0     0  0
 15 14  1  0     0  0
  4  8  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.58838029403677

><pIC50 value against TTDR01167>
5.58838029403677

$$$$

          11280715482D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    1.8917  -16.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4042  -16.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042  -17.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167  -16.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167  -17.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167  -16.7792    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0958  -17.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542  -15.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9500  -15.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625  -18.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2375  -16.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958  -15.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208  -15.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292  -16.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292  -17.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9500  -15.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8083  -16.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708  -16.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8083  -17.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833  -15.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9542  -16.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125  -15.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125  -18.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500  -17.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167  -14.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250  -18.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625  -18.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625  -15.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500  -14.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500  -18.9167    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  1  0     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9 11  1  0     0  0
 10  3  2  0     0  0
 11 13  2  0     0  0
 12  4  2  0     0  0
 13 17  1  0     0  0
 14  6  1  0     0  0
 15  6  1  0     0  0
 16  9  2  0     0  0
 17 12  1  0     0  0
 18  9  1  0     0  0
 19  7  1  0     0  0
 20 18  1  0     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25 22  2  0     0  0
 26 23  1  0     0  0
 27 24  2  0     0  0
 28 21  1  0     0  0
 29 25  1  0     0  0
 30 27  1  0     0  0
  5  4  1  0     0  0
 19 17  2  0     0  0
 30 26  2  0     0  0
 29 28  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.67985371388895

><pIC50 value against TTDR01167>
5.67985371388895

$$$$

          11280715462D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    2.0042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5750    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8625   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750    1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3000   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 12  2  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13 10  1  0     0  0
 14 10  2  0     0  0
 15  8  1  0     0  0
 16  4  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 20  2  0     0  0
  5 11  1  0     0  0
 22 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.26760624017703

><pIC50 value against TTDR01167>
7.26760624017703

$$$$

          11280715532D 1   1.00000     0.00000     0

 23 23  0     1  0            999 V2000
   -1.5985  -17.0501    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8848  -16.6369    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1711  -17.0460    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5426  -16.6328    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2564  -17.0418    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9701  -16.6286    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6838  -17.0376    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3975  -16.6243    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.8866  -15.8105    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1719  -15.3957    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1737  -14.5693    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5447  -15.8073    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5411  -14.1545    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2522  -13.7361    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9580  -14.8680    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1253  -13.4403    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3148  -16.6378    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5975  -17.8765    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0300  -17.0518    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.7896  -16.7166    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3393  -17.3314    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9269  -18.0467    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1201  -17.8737    0.0000 C   0  0  0  0  0  0           0  0  0
 10 12  2  0     0  0
  1  2  1  0     0  0
 11 13  1  0     0  0
  6  7  1  0     0  0
 13 14  1  0     0  0
  3  4  1  0     0  0
 13 15  1  0     0  0
  7  8  1  0     0  0
 13 16  1  0     0  0
  1 17  1  0     0  0
  2  9  1  1     0  0
  1 18  2  0     0  0
  4  5  1  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  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
M  END

><pIC50 value against TTDS00095>
5.91721462968355

><pIC50 value against TTDR01167>
7.53760200210104

$$$$

  SciTegic07111214002D

 25 26  0  0  0  0            999 V2000
   12.7371  -15.5051    0.0000 C   0  0
   11.9376  -15.2886    0.0000 C   0  0
   11.4846  -15.9820    0.0000 C   0  0
   12.0042  -16.6272    0.0000 O   0  0
   12.7782  -16.3323    0.0000 N   0  0
   13.4562  -14.2696    0.0000 C   0  0
   13.4551  -15.0964    0.0000 C   0  0
   14.1694  -15.5090    0.0000 C   0  0
   14.8854  -15.0959    0.0000 C   0  0
   14.8826  -14.2660    0.0000 C   0  0
   14.1676  -13.8572    0.0000 C   0  0
   15.5950  -13.8511    0.0000 C   0  0
   16.3105  -14.2606    0.0000 C   0  0
   17.0229  -13.8457    0.0000 C   0  0
   17.7385  -14.2552    0.0000 N   0  0
   17.0198  -13.0212    0.0000 O   0  0
   17.7416  -15.0796    0.0000 O   0  0
   10.6596  -15.9768    0.0000 C   0  0
   10.2429  -16.6883    0.0000 N   0  0
    9.4214  -16.6769    0.0000 C   0  0
    9.0049  -17.3842    0.0000 C   0  0
    9.4091  -18.1031    0.0000 O   0  0
   10.2345  -18.1103    0.0000 C   0  0
   10.6556  -17.3985    0.0000 C   0  0
    9.8726  -14.4071    0.0000 Cl  0  0
  1  2  1  0
 12 13  2  0
 13 14  1  0
  6  7  2  0
 14 15  1  0
 14 16  2  0
  7  1  1  0
  7  8  1  0
 15 17  1  0
  2  3  2  0
  3 18  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
  3  4  1  0
  9 10  1  0
  4  5  1  0
 10 11  2  0
 11  6  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  5  1  2  0
 10 12  1  0
M  END

><pIC50 value against TTDS00095>
5.20342566678957

><pIC50 value against TTDR01167>
6.75696195131371

$$$$

  SciTegic01161211252D

 29 32  0  0  0  0            999 V2000
   -5.9264   -8.5375    0.0000 C   0  0
   -5.9276   -9.3648    0.0000 C   0  0
   -5.2128   -9.7777    0.0000 C   0  0
   -5.2146   -8.1247    0.0000 C   0  0
   -3.7079   -8.2752    0.0000 N   0  0
   -4.4992   -8.5338    0.0000 C   0  0
   -4.4966   -9.3670    0.0000 C   0  0
   -3.7020   -9.6203    0.0000 N   0  0
   -3.2175   -8.9434    0.0000 C   0  0
   -2.3925   -8.9387    0.0000 C   0  0
   -1.9777   -9.6517    0.0000 C   0  0
   -1.1535   -9.6474    0.0000 C   0  0
   -0.7442   -8.9300    0.0000 C   0  0
   -1.1652   -8.2156    0.0000 C   0  0
   -1.9881   -8.2234    0.0000 C   0  0
   -0.7593   -7.4973    0.0000 C   0  0
    0.0657   -7.4898    0.0000 C   0  0
    0.4716   -6.7715    0.0000 C   0  0
    1.2965   -6.7639    0.0000 N   0  0
    0.0525   -6.0609    0.0000 O   0  0
    1.7156   -7.4746    0.0000 O   0  0
   -3.2820  -10.3304    0.0000 C   0  0
   -3.6870  -11.0491    0.0000 C   0  0
   -3.2670  -11.7592    0.0000 N   0  0
   -3.6734  -12.4772    0.0000 C   0  0
   -3.2569  -13.1852    0.0000 C   0  0
   -2.4316  -13.1808    0.0000 O   0  0
   -2.0244  -12.4622    0.0000 C   0  0
   -2.4426  -11.7479    0.0000 C   0  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  6  4  2  0
 14 16  1  0
  5  6  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  2  0
 18 20  2  0
  4  1  1  0
 19 21  1  0
  9 10  1  0
  8 22  1  0
  6  7  1  0
 22 23  1  0
 10 11  2  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  7  2  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END

><pIC50 value against TTDS00095>
7.30102999566398

><pIC50 value against TTDR01167>
6.79588001734407

$$$$

  CDK    9/16/09,9:47

 28 30  0  0  0  0  0  0  0  0999 V2000
   -1.5223  -18.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234  -19.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086  -19.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922  -19.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950  -18.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104  -18.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179  -18.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339  -18.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148  -17.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468  -18.0716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628  -18.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758  -18.0662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659  -19.3064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918  -18.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047  -18.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368  -18.0835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9512  -18.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658  -18.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510  -19.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665  -17.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3802  -16.8460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3784  -18.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927  -18.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968  -17.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110  -16.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5276  -17.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5194  -18.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7984  -18.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  2  0  0  0  0 
  8 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 24  2  0  0  0  0 
  2  3  1  0  0  0  0 
 23 22  2  0  0  0  0 
 22 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  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 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.22767829327708

><pIC50 value against TTDR01167>
7.05060999335509

$$$$

          11280715302D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
   -0.6375   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958   -4.2917    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6375   -6.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3583   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -5.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5000   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2042   -5.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0750   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2208   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4 11  2  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10  8  2  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 19  1  0     0  0
 16  5  1  0     0  0
 17  5  1  0     0  0
 18 12  1  0     0  0
 19 22  1  0     0  0
 20 18  1  0     0  0
 21 23  1  0     0  0
 22 21  1  0     0  0
 23 20  1  0     0  0
  4 10  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.83863199776503

><pIC50 value against TTDR01167>
6.83863199776503

$$$$

          05270816392D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    4.5777   -3.5632    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2852   -3.1792    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1398   -2.3874    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3398   -2.2814    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9969   -3.0082    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1273   -5.1341    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8384   -4.7536    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8636   -3.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1801   -3.5222    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0150   -3.5262    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0812   -4.3324    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7678   -4.8369    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6721   -5.6836    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8923   -6.0301    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5223   -5.1774    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4969   -5.9852    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1827   -6.4130    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3609   -6.1914    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5011   -4.3986    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2484   -4.8163    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9775   -4.3806    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7226   -4.7944    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4580   -4.3606    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2030   -4.7743    0.0000 S   0  0  0  0  0  0           0  0  0
   11.9363   -4.3365    0.0000 S   0  0  0  0  0  0           0  0  0
   12.6791   -4.7563    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6870   -5.6054    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4334   -6.0230    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1676   -5.5851    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1532   -4.7286    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4067   -4.3148    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6810   -3.0721    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4412   -4.7062    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7313   -5.0859    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7242   -6.9997    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0306   -4.6503    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7162   -2.4780    0.0000 H   0  0  0  0  0  0           0  0  0
    4.5736   -6.9710    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7694   -6.3742    0.0000 O   0  0  0  0  0  0           0  0  0
 12 19  1  1     0  0
  2 10  1  0     0  0
 19 20  1  0     0  0
  5  1  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  2  1  1  0     0  0
 22 23  1  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
  7  6  1  1     0  0
 26 27  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
  7 15  1  0     0  0
 29 30  1  0     0  0
  7  8  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 15 16  1  0     0  0
 10 32  2  0     0  0
  3  4  1  0     0  0
  6 33  1  0     0  0
 16 17  1  0     0  0
 33 34  1  0     0  0
 17 14  1  0     0  0
 17 35  1  0     0  0
  8  1  1  0     0  0
 34 36  1  0     0  0
  8  9  2  0     0  0
  2 37  1  1     0  0
 13 18  2  0     0  0
 17 38  1  0     0  0
  4  5  1  0     0  0
 16 39  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.42021640338319

><pIC50 value against TTDR01167>
6.55284196865778

$$$$

          11280715482D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    2.4375   -6.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9500   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -4.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042   -7.7292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2625   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -4.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6958   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6750   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -5.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5000   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -6.9917    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  4  2  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9  6  1  0     0  0
 10  5  2  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13 10  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  7  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 18  2  0     0  0
 20 18  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
  5  4  1  0     0  0
 13  9  2  0     0  0
 23 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.17848647159523

><pIC50 value against TTDR01167>
5.17848647159523

$$$$

          11280715152D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6333   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6333   -2.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7625   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1958   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3583   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9250   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3625   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6583   -3.7750    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  6  1  0     0  0
  6  3  1  0     0  0
  7  8  2  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  9  2  0     0  0
 11 15  1  0     0  0
 12  7  1  0     0  0
 13 12  1  0     0  0
 14 11  1  0     0  0
 15 28  1  0     0  0
 16  3  2  0     0  0
 17  2  2  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20  1  1  0     0  0
 21 10  1  0     0  0
 22  6  2  0     0  0
 23 18  1  0     0  0
 24 27  2  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27 22  1  0     0  0
 28 32  1  0     0  0
 29 14  2  0     0  0
 30 18  2  0     0  0
 31 20  1  0     0  0
 32 33  1  0     0  0
 33 31  1  0     0  0
 34 26  1  0     0  0
 35 25  1  0     0  0
 36 29  1  0     0  0
 37 36  2  0     0  0
 38 34  1  0     0  0
  5  4  2  0     0  0
  7 10  1  0     0  0
  8 24  1  0     0  0
 38 35  1  0     0  0
 30 37  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6

><pIC50 value against TTDR01167>
6

$$$$

  SciTegic10121214052D

 54 58  0  0  1  0            999 V2000
    3.6692    0.4348    0.0000 C   0  0
    0.1036   -0.0248    0.0000 C   0  0
    0.1160   -0.8490    0.0000 N   0  0
    2.9610    0.0207    0.0000 C   0  0  1  0  0  0
    1.5323    0.0082    0.0000 N   0  0
    2.9610   -0.7993    0.0000 N   0  0
    2.2405    0.4182    0.0000 C   0  0
    3.6568    1.2631    0.0000 C   0  0
    0.8241   -2.0872    0.0000 C   0  0
    0.8117    0.4058    0.0000 C   0  0  1  0  0  0
    1.5447   -1.6690    0.0000 N   0  0
    2.9610   -1.6275    0.0000 C   0  0
    0.1160   -1.6690    0.0000 C   0  0  1  0  0  0
    4.3773    1.6730    0.0000 C   0  0
    3.2468    1.9712    0.0000 N   0  0
    4.3898    0.0331    0.0000 C   0  0
    5.0979    0.4555    0.0000 N   0  0
    2.2405   -2.0375    0.0000 C   0  0  2  0  0  0
   -0.6170    0.3851    0.0000 O   0  0
    5.0979    1.2796    0.0000 C   0  0
    2.2280    1.2424    0.0000 O   0  0
    0.8241   -2.9113    0.0000 O   0  0
    3.6692   -2.0541    0.0000 O   0  0
    0.7993    1.2258    0.0000 C   0  0  2  0  0  0
    5.7937   -4.1413    0.0000 O   0  0
   -0.6170   -0.4348    0.0000 C   0  0
    5.8061   -3.3089    0.0000 C   0  0
    2.7126    2.4060    0.0000 C   0  0
    3.0853    2.8036    0.0000 C   0  0
    4.3649    2.5054    0.0000 C   0  0
   -0.6170   -2.0872    0.0000 C   0  0
    2.2280   -2.8616    0.0000 C   0  0
    5.8061    1.6855    0.0000 C   0  0
    6.5267   -2.8989    0.0000 C   0  0
    5.0979   -2.8947    0.0000 C   0  0
    0.0787    1.6358    0.0000 C   0  0
    1.5075    1.6606    0.0000 C   0  0
    2.9486   -3.2799    0.0000 C   0  0
   -1.3127   -0.8490    0.0000 C   0  0
    4.3773   -3.2965    0.0000 C   0  0
    3.6692   -2.8741    0.0000 C   0  0
    2.1535    2.7788    0.0000 C   0  0
    1.7311    2.3978    0.0000 C   0  0
    5.0855    2.9196    0.0000 C   0  0
    7.2348   -3.3337    0.0000 C   0  0
   -1.3127   -1.6690    0.0000 C   0  0
    0.0663    2.4557    0.0000 C   0  0
    5.7937    2.5054    0.0000 C   0  0
    1.5696    3.2260    0.0000 C   0  0
    3.8080   -0.3630    0.0000 H   0  0
    1.2731    1.2149    0.0000 H   0  0
   -0.1201   -2.5336    0.0000 H   0  0
    2.8391   -2.7181    0.0000 H   0  0
    0.3533    2.0209    0.0000 H   0  0
  2 10  1  0
  3  2  1  0
  4  1  1  1
  5  7  1  0
  6  4  1  0
  7  4  1  0
  8  1  2  0
  9 11  1  0
 10  5  1  0
 11 18  1  0
 12  6  1  0
 13  3  1  0
 14  8  1  0
 15  8  1  0
 16  1  1  0
 17 16  2  0
 18 12  1  0
 19  2  2  0
 20 17  1  0
 21  7  2  0
 22  9  2  0
 23 12  2  0
 10 24  1  6
 25 27  2  0
 26  3  1  0
 27 35  1  0
 28 15  1  0
 29 15  1  0
 30 14  1  0
 13 31  1  1
 18 32  1  6
 33 20  1  0
 34 27  1  0
 35 40  1  0
 36 24  1  0
 24 37  1  6
 38 32  1  0
 39 26  1  0
 40 41  1  0
 41 38  1  0
 42 29  1  0
 43 28  1  0
 44 30  2  0
 45 34  1  0
 46 39  1  0
 47 36  1  0
 48 33  2  0
 49 42  1  0
 14 20  2  0
 44 48  1  0
 43 49  1  0
  9 13  1  0
 46 31  1  0
  4 50  1  6
 10 51  1  1
 13 52  1  6
 18 53  1  1
 24 54  1  1
M  END

><pIC50 value against TTDS00095>
7.88605664769316

><pIC50 value against TTDR01167>
7.88605664769316

$$$$

  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
   14.1979  -15.8495    0.0000 N   0  0
   11.9736  -14.7666    0.0000 C   0  0
   11.9724  -15.5940    0.0000 C   0  0
   12.6872  -16.0069    0.0000 C   0  0
   12.6854  -14.3539    0.0000 C   0  0
   14.1921  -14.5044    0.0000 N   0  0
   13.4008  -14.7630    0.0000 C   0  0
   13.4034  -15.5961    0.0000 C   0  0
   14.6825  -15.1726    0.0000 C   0  0
   15.5075  -15.1679    0.0000 C   0  0
   15.9223  -15.8809    0.0000 C   0  0
   16.7465  -15.8766    0.0000 C   0  0
   17.1558  -15.1592    0.0000 C   0  0
   16.7348  -14.4448    0.0000 C   0  0
   15.9119  -14.4526    0.0000 C   0  0
   17.1407  -13.7265    0.0000 C   0  0
   17.9657  -13.7189    0.0000 C   0  0
   18.3716  -13.0007    0.0000 C   0  0
   19.1965  -12.9931    0.0000 N   0  0
   17.9525  -12.2900    0.0000 O   0  0
   19.6156  -13.7037    0.0000 O   0  0
   14.5937  -16.5734    0.0000 C   0  0  1  0  0  0
   14.1660  -17.2767    0.0000 C   0  0
   14.5584  -17.9983    0.0000 C   0  0
   15.3834  -18.0217    0.0000 C   0  0
   15.8145  -17.3172    0.0000 N   0  0
   15.4206  -16.5893    0.0000 C   0  0
   16.6392  -17.3391    0.0000 C   0  0
  3  4  1  0
 13 14  1  0
  4  8  2  0
 14 15  2  0
 15 10  1  0
  2  3  2  0
 14 16  1  0
  6  7  1  0
 16 17  2  0
  8  1  1  0
 17 18  1  0
  1  9  1  0
 18 19  1  0
  9  6  2  0
 18 20  2  0
  7  5  2  0
 19 21  1  0
  9 10  1  0
 22  1  1  6
 22 23  1  0
  5  2  1  0
 10 11  2  0
  7  8  1  0
 11 12  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 13  2  0
 26 28  1  0
M  END

><pIC50 value against TTDS00095>
7.79588001734407

><pIC50 value against TTDR01167>
7.30102999566398

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
   -0.3875   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3250   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6125    0.2833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8208   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417    1.9333    0.0000 S   0  0  0  0  0  0           0  0  0
    0.3250   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 12  1  0     0  0
  9  1  1  0     0  0
 10 16  1  0     0  0
 11  6  1  0     0  0
 12 11  1  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15  9  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 15  1  0     0  0
 19 13  2  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 19 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.62893213772826

><pIC50 value against TTDR01167>
5.62893213772826

$$$$

          11280715202D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4208   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8500   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8500   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  2  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6 10  1  0     0  0
  7  9  2  0     0  0
  8  2  1  0     0  0
  9  8  1  0     0  0
 10  8  2  0     0  0
 11 15  1  0     0  0
 12  1  1  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 16  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 20  1  0     0  0
  3  7  1  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.95860731484178

><pIC50 value against TTDR01167>
5.95860731484178

$$$$

  CDK    9/16/09,9:49

 22 23  0  0  0  0  0  0  0  0999 V2000
    9.5896    1.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0767    1.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8621    1.2644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8619    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0768    2.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7672    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5334    2.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1176    1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362    0.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3592    0.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5660    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914    2.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9916    2.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7171    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4213    2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1469    2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8511    2.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5766    2.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8300    3.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5977    1.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    3.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  1  2  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  6  7  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  5  1  2  0  0  0  0 
 19 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 22  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.19111413264019

><pIC50 value against TTDR01167>
7.20830935097988

$$$$

  SciTegic01161211252D

 29 32  0  0  0  0            999 V2000
    5.4937  -22.2495    0.0000 N   0  0
    3.2694  -21.1666    0.0000 C   0  0
    3.2682  -21.9940    0.0000 C   0  0
    3.9831  -22.4069    0.0000 C   0  0
    3.9813  -20.7539    0.0000 C   0  0
    5.4880  -20.9044    0.0000 N   0  0
    4.6966  -21.1630    0.0000 C   0  0
    4.6992  -21.9961    0.0000 C   0  0
    5.9784  -21.5726    0.0000 C   0  0
    6.8034  -21.5679    0.0000 C   0  0
    7.2181  -22.2809    0.0000 C   0  0
    8.0423  -22.2766    0.0000 C   0  0
    8.4516  -21.5592    0.0000 C   0  0
    8.0306  -20.8448    0.0000 C   0  0
    7.2078  -20.8526    0.0000 C   0  0
    8.4365  -20.1265    0.0000 C   0  0
    9.2615  -20.1189    0.0000 C   0  0
    9.6674  -19.4007    0.0000 C   0  0
   10.4924  -19.3931    0.0000 N   0  0
    9.2483  -18.6900    0.0000 O   0  0
   10.9114  -20.1037    0.0000 O   0  0
    5.8896  -22.9734    0.0000 C   0  0  2  0  0  0
    5.4618  -23.6767    0.0000 C   0  0
    5.8542  -24.3983    0.0000 C   0  0
    6.6792  -24.4217    0.0000 C   0  0
    7.1104  -23.7172    0.0000 N   0  0
    6.7165  -22.9893    0.0000 C   0  0
    7.9351  -23.7391    0.0000 C   0  0
    8.3664  -23.0359    0.0000 C   0  0
 13 14  1  0
  4  8  2  0
 14 15  2  0
 15 10  1  0
  2  3  2  0
 14 16  1  0
  6  7  1  0
 16 17  2  0
  8  1  1  0
 17 18  1  0
  1  9  1  0
 18 19  1  0
  9  6  2  0
 18 20  2  0
  7  5  2  0
 19 21  1  0
  9 10  1  0
 22  1  1  1
 22 23  1  0
  5  2  1  0
 10 11  2  0
  7  8  1  0
 11 12  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 13  2  0
 26 28  1  0
  3  4  1  0
 28 29  1  0
M  END

><pIC50 value against TTDS00095>
8

><pIC50 value against TTDR01167>
7.10237290870956

$$$$

          01230816042D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    7.3562   -4.9745    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3550   -5.8017    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0698   -6.2146    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7861   -5.8013    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7832   -4.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0680   -4.5617    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4962   -4.5556    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2121   -4.9654    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9249   -4.5503    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6408   -4.9601    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9218   -3.7254    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6402   -6.2137    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9262   -5.8006    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6396   -7.0386    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3537   -4.5449    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0696   -4.9547    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7825   -4.5395    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4985   -4.9493    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7793   -3.7146    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2113   -4.5342    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
  9 11  2  0     0  0
  5  6  2  0     0  0
  2 12  1  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 12 14  1  0     0  0
  5  7  1  0     0  0
 10 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 17 19  2  0     0  0
  4  5  1  0     0  0
 18 20  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.88605664769316

><pIC50 value against TTDR01167>
7.34198860334289

$$$$

  SciTegic01161211252D

 29 32  0  0  0  0            999 V2000
   19.9571   -2.3325    0.0000 C   0  0
   19.5359   -3.0388    0.0000 C   0  0
   19.9422   -3.7559    0.0000 C   0  0
   20.7681   -3.7627    0.0000 C   0  0
   21.1860   -3.0465    0.0000 C   0  0
   20.7773   -2.3322    0.0000 C   0  0
   20.8104   -0.9037    0.0000 N   0  0
   18.5861    0.1792    0.0000 C   0  0
   18.5849   -0.6482    0.0000 C   0  0
   19.2997   -1.0610    0.0000 C   0  0
   19.2979    0.5920    0.0000 C   0  0
   20.8046    0.4415    0.0000 N   0  0
   20.0133    0.1828    0.0000 C   0  0
   20.0159   -0.6503    0.0000 C   0  0
   21.2950   -0.2267    0.0000 C   0  0
   22.1200   -0.2221    0.0000 C   0  0
   22.5348   -0.9351    0.0000 C   0  0
   23.3590   -0.9307    0.0000 C   0  0
   23.7683   -0.2134    0.0000 C   0  0
   23.3473    0.5011    0.0000 C   0  0
   22.5244    0.4932    0.0000 C   0  0
   23.7532    1.2193    0.0000 C   0  0
   24.5782    1.2269    0.0000 C   0  0
   24.9841    1.9451    0.0000 C   0  0
   25.8090    1.9527    0.0000 N   0  0
   24.5650    2.6558    0.0000 O   0  0
   26.2281    1.2421    0.0000 O   0  0
   21.2062   -1.6275    0.0000 C   0  0  1  0  0  0
   22.0310   -1.6466    0.0000 C   0  0
 14  7  1  0
  7 15  1  0
 15 12  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
  4  5  1  0
 17 18  1  0
  9 10  1  0
 18 19  2  0
 10 14  2  0
 19 20  1  0
  2  3  1  0
 20 21  2  0
 21 16  1  0
 13 11  2  0
 20 22  1  0
 11  8  1  0
 22 23  2  0
 13 14  1  0
 23 24  1  0
  5  6  2  0
 24 25  1  0
  6  1  1  0
 24 26  2  0
  1  2  2  0
 25 27  1  0
  3  4  2  0
  7 28  1  0
 28  6  1  0
 12 13  1  0
 28 29  1  1
M  END

><pIC50 value against TTDS00095>
7.20065945054642

><pIC50 value against TTDR01167>
7.20065945054642

$$$$

          11280715302D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    1.0375   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -0.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4042    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3167   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5042   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9 14  2  0     0  0
 10  9  1  0     0  0
 11  7  1  0     0  0
 12  7  2  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15 11  2  0     0  0
 16  1  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 15  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.79588001734407

><pIC50 value against TTDR01167>
5.79588001734407

$$$$

          11280715322D 1   1.00000     0.00000     0

 46 50  0     1  0            999 V2000
    6.2667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3750    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7792   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
   13.9667   -2.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0667    0.1583    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4792    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2667   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
   13.3125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4292   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -0.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9292    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5417   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -0.1250    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 20  1  0     0  0
  5 11  1  0     0  0
  6 14  1  0     0  0
  7  1  1  0     0  0
  8 16  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12 15  1  0     0  0
 13  8  1  0     0  0
 14  2  1  0     0  0
 15 22  1  0     0  0
 16  9  1  0     0  0
 17 18  2  0     0  0
 18  4  1  0     0  0
 19 15  1  0     0  0
 16 20  1  6     0  0
 21 10  1  0     0  0
 22 35  1  0     0  0
 23  1  2  0     0  0
 24  6  2  0     0  0
 25  9  2  0     0  0
 26 13  2  0     0  0
 27 22  2  0     0  0
 28  5  1  0     0  0
  7 29  1  6     0  0
 30  2  1  0     0  0
 31 17  1  0     0  0
 32 18  1  0     0  0
 14 33  1  1     0  0
 21 34  1  6     0  0
 35 40  1  0     0  0
 36 29  1  0     0  0
 37 29  1  0     0  0
 38 28  1  0     0  0
 39 34  1  0     0  0
 40 42  1  0     0  0
 41 30  1  0     0  0
 42 39  1  0     0  0
 43 44  1  0     0  0
 44 32  2  0     0  0
 45 41  1  0     0  0
 46 36  1  0     0  0
 45 33  1  0     0  0
 13 21  1  0     0  0
 17  5  1  0     0  0
 43 31  2  0     0  0
 19 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
10

><pIC50 value against TTDR01167>
10

$$$$

          05080814042D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    0.3081  -14.7985    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0245  -14.3852    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0216  -13.5547    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3063  -13.1455    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4068  -14.3857    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4055  -13.5567    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1935  -13.2994    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6818  -13.9693    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1955  -14.6406    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4472  -12.5144    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5068  -13.9681    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9203  -14.6820    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7346  -13.1395    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4506  -13.5493    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1635  -13.1341    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8795  -13.5439    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1604  -12.3091    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5924  -13.1287    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7436  -14.6816    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1570  -15.3947    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7455  -16.1107    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9163  -16.1093    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5065  -15.3957    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1581  -16.8251    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.5750  -17.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4449  -17.2398    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8712  -16.4102    0.0000 C   0  0  0  0  0  0           0  0  0
  3 13  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
 15 17  2  0     0  0
  7  8  1  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 12 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  2  0     0  0
  7 10  2  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  8 11  1  0     0  0
 21 24  1  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  5  1  1  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.63827216398241

><pIC50 value against TTDR01167>
6.00436480540245

$$$$

          11280715202D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
   -0.8708   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8708   -2.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3000   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.7917    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.1583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7333   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7333   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13 12  1  0     0  0
 14  8  1  0     0  0
 15  9  2  0     0  0
 16 15  1  0     0  0
 16 14  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.67778070526608

><pIC50 value against TTDR01167>
6.67778070526608

$$$$

          11280715422D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -1.2083    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    0.4458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2000   -0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792    0.0625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6375    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -0.7542    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0625    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3375   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0625   -0.8000    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  1  2  0     0  0
  5  2  2  0     0  0
  6 11  1  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11 15  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 14  1  0     0  0
 17 12  1  0     0  0
 18 13  2  0     0  0
 19 18  1  0     0  0
 19 17  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.4089353929735

><pIC50 value against TTDR01167>
6.4089353929735

$$$$

  SciTegic01161211242D

 47 49  0  0  0  0            999 V2000
    3.1846   -2.8456    0.0000 C   0  0
    3.1846   -3.6706    0.0000 O   0  0
    3.8979   -2.4332    0.0000 N   0  0
    4.6155   -2.8456    0.0000 C   0  0  1  0  0  0
    5.3288   -2.4332    0.0000 C   0  0
    4.6155   -3.6706    0.0000 C   0  0
    3.8979   -4.0830    0.0000 N   0  0
    5.3288   -4.0830    0.0000 O   0  0
    6.0421   -2.8456    0.0000 C   0  0
    6.7596   -2.4332    0.0000 C   0  0
    7.4730   -2.8456    0.0000 C   0  0
    8.1863   -2.4332    0.0000 C   0  0
    8.8995   -2.8456    0.0000 C   0  0
    8.8995   -3.6706    0.0000 O   0  0
    3.8979   -4.9080    0.0000 C   0  0  2  0  0  0
    3.1846   -5.3205    0.0000 C   0  0
    4.6155   -5.3205    0.0000 C   0  0
    4.6155   -6.1455    0.0000 C   0  0
    2.4714   -4.9080    0.0000 N   0  0
    3.1846   -6.1455    0.0000 O   0  0
    1.7580   -5.3205    0.0000 C   0  0  1  0  0  0
    1.7580   -6.1455    0.0000 C   0  0
    1.0405   -4.9080    0.0000 C   0  0
    1.0405   -4.0830    0.0000 C   0  0
    0.3870   -3.7201    0.0000 O   0  0
    1.7580   -2.8456    0.0000 N   0  0
    2.4714   -2.4332    0.0000 C   0  0  1  0  0  0
    2.4714   -1.5998    0.0000 C   0  0
    1.7496   -1.1831    0.0000 C   0  0
    1.7496   -0.3497    0.0000 C   0  0
    3.8989   -6.5565    0.0000 C   0  0
    3.8986   -7.3807    0.0000 C   0  0
    4.6136   -7.7940    0.0000 C   0  0
    5.3272   -6.5542    0.0000 C   0  0
    5.3289   -7.3769    0.0000 C   0  0
    6.0410   -7.7850    0.0000 C   0  0
    6.7519   -7.3715    0.0000 C   0  0
    6.7463   -6.5458    0.0000 C   0  0
    6.0336   -6.1415    0.0000 C   0  0
    9.6215   -2.4292    0.0000 O   0  0
    1.0278    0.0670    0.0000 N   0  0
    0.3062   -0.3497    0.0000 C   0  0
   -0.4156    0.0670    0.0000 N   0  0
    0.3062   -1.1831    0.0000 N   0  0
    1.0363   -6.5622    0.0000 C   0  0
    0.3218   -6.1498    0.0000 C   0  0
    1.0363   -7.3872    0.0000 C   0  0
 24 26  1  0
 11 12  1  0
 24 25  2  0
 26 27  1  0
  4  6  1  0
 12 13  1  0
  1  3  1  0
 27 28  1  1
 13 14  2  0
 28 29  1  0
  6  7  1  0
 29 30  1  0
  7 15  1  0
 18 31  2  0
 31 32  1  0
 15 16  1  0
 32 33  2  0
 33 35  1  0
 34 18  1  0
  6  8  2  0
 15 17  1  1
 34 35  1  0
  3  4  1  0
 35 36  2  0
 17 18  1  0
 36 37  1  0
  5  9  1  0
 37 38  2  0
 16 19  1  0
 38 39  1  0
 39 34  2  0
  1  2  2  0
 13 40  1  0
 16 20  2  0
 30 41  1  0
  9 10  1  0
 41 42  1  0
 19 21  1  0
 42 43  1  0
  4  5  1  1
 42 44  2  0
 21 22  1  1
 22 45  1  0
 10 11  1  0
 21 23  1  0
 27  1  1  0
 45 46  1  0
 23 24  1  0
 45 47  1  0
M  END

><pIC50 value against TTDS00095>
6.74957999769111

><pIC50 value against TTDR01167>
5.85387196432176

$$$$

  SciTegic01161211252D

 27 30  0  0  0  0            999 V2000
   15.9091    2.5615    0.0000 C   0  0
   15.9080    1.7345    0.0000 C   0  0
   16.6225    1.3218    0.0000 C   0  0
   16.6207    2.9742    0.0000 C   0  0
   18.1269    2.8237    0.0000 N   0  0
   17.3359    2.5652    0.0000 C   0  0
   17.3384    1.7323    0.0000 C   0  0
   18.1327    1.4791    0.0000 N   0  0
   18.6171    2.1558    0.0000 C   0  0
   19.4418    2.1605    0.0000 C   0  0
   19.8564    1.4477    0.0000 C   0  0
   20.6803    1.4520    0.0000 C   0  0
   21.0893    2.1692    0.0000 C   0  0
   20.6686    2.8833    0.0000 C   0  0
   19.8460    2.8755    0.0000 C   0  0
   21.0743    3.6013    0.0000 C   0  0
   21.8989    3.6088    0.0000 C   0  0
   22.3047    4.3282    0.0000 C   0  0
   23.1294    4.3372    0.0000 N   0  0
   21.8858    5.0423    0.0000 O   0  0
   23.5483    3.6240    0.0000 O   0  0
   18.5367    0.7602    0.0000 C   0  0
   18.1114    0.0521    0.0000 C   0  0
   18.5119   -0.6647    0.0000 C   0  0
   19.3368   -0.6785    0.0000 C   0  0
   19.7596    0.0306    0.0000 C   0  0
   19.3575    0.7536    0.0000 C   0  0
 12 13  2  0
  3  7  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  6  4  2  0
 14 16  1  0
  5  6  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  2  0
 18 20  2  0
  4  1  1  0
 19 21  1  0
  9 10  1  0
  8 22  1  0
 22 23  1  0
  6  7  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END

><pIC50 value against TTDS00095>
7.60205999132796

><pIC50 value against TTDR01167>
7.60205999132796

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    5.4250   -3.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2542   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2667   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7000   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -2.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1875   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4500   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1875   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -0.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8542   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6125   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  6  1  0     0  0
  8 17  1  0     0  0
  9  3  2  0     0  0
 10  2  2  0     0  0
 11  7  1  0     0  0
 12  8  2  0     0  0
 13  1  1  0     0  0
 14 11  1  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17 21  1  0     0  0
 18  7  2  0     0  0
 19 11  2  0     0  0
 20 13  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
 23 16  2  0     0  0
 24 15  2  0     0  0
 25 18  1  0     0  0
 26 25  2  0     0  0
  5  4  2  0     0  0
 24 23  1  0     0  0
 19 26  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.69897000433602

><pIC50 value against TTDR01167>
5.30102999566398

$$$$

          11280715532D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    2.8958   -8.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8958   -9.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6079   -9.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3199   -9.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3199   -8.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6079   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0355   -8.1104    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7488   -8.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4645   -8.1146    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1794   -8.5284    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4686   -7.2888    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8943   -8.1166    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0337   -9.7594    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6079  -10.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8934  -10.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1789  -10.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  1  6  1  0     0  0
  8  9  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  9 10  1  0     0  0
  9 11  2  0     0  0
  4  5  1  0     0  0
 10 12  1  0     0  0
  5  6  2  0     0  0
  4 13  2  0     0  0
  3 14  1  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  1  2  1  0     0  0
 15 16  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.36957212497498

><pIC50 value against TTDR01167>
5.36957212497498

$$$$

          11280715422D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
   -1.5583   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6958    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4083    1.0875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5583   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9833   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1542   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2917   -0.1667    0.0000 S   0  0  0  0  0  0           0  0  0
    5.5792   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1208    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4083    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4 10  2  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10  9  1  0     0  0
 11  8  2  0     0  0
 12  1  1  0     0  0
 13 19  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16  5  1  0     0  0
 17  5  1  0     0  0
 18 12  1  0     0  0
 19 21  1  0     0  0
 20 18  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 20  1  0     0  0
  4 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.84466396253494

><pIC50 value against TTDR01167>
6.31695296176115

$$$$

  SciTegic01161211252D

 30 32  0  0  0  0            999 V2000
   10.9764    2.4230    0.0000 C   0  0
   10.9752    1.5949    0.0000 C   0  0
   11.6911    1.1839    0.0000 C   0  0
   12.4086    1.5954    0.0000 C   0  0
   12.4057    2.4266    0.0000 C   0  0
   11.6893    2.8381    0.0000 C   0  0
   13.1248    1.1858    0.0000 N   0  0
   13.8397    1.5977    0.0000 C   0  0
   14.5518    1.1881    0.0000 C   0  0
   13.8384    2.4233    0.0000 O   0  0
   15.2635    1.6014    0.0000 C   0  0
   15.9770    1.1949    0.0000 C   0  0
   16.6907    1.6056    0.0000 C   0  0
   17.4043    1.1990    0.0000 C   0  0
   18.1185    1.6120    0.0000 C   0  0
   18.8353    1.2035    0.0000 C   0  0
   19.5455    1.6165    0.0000 N   0  0
   18.8380    0.3780    0.0000 O   0  0
   20.2623    1.2081    0.0000 O   0  0
   10.2593    1.1848    0.0000 N   0  0
    9.4810    1.4618    0.0000 N   0  0
    8.9776    0.8086    0.0000 N   0  0
    9.4393    0.1290    0.0000 C   0  0
   10.2322    0.3584    0.0000 C   0  0
    9.0237   -0.5808    0.0000 C   0  0
    8.1994   -0.5710    0.0000 C   0  0
    7.7798   -1.2801    0.0000 C   0  0
    8.1874   -1.9981    0.0000 C   0  0
    9.0148   -2.0025    0.0000 C   0  0
    9.4266   -1.2928    0.0000 C   0  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 16 18  2  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  2 20  1  0
 20 21  1  0
  8 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  1  0
 30 25  1  0
M  END

><pIC50 value against TTDS00095>
7.91721462968355

><pIC50 value against TTDR01167>
8.36653154442041

$$$$

          11280715002D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    1.5625   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9917   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5708   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7042   -1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5625    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9750    1.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -1.5625    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  1  1  0     0  0
  6  2  1  0     0  0
  7 18  1  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 11  2  0     0  0
 16 13  1  0     0  0
 17 14  1  0     0  0
 18 21  1  0     0  0
 19 12  1  0     0  0
 20 17  1  0     0  0
 21 23  1  0     0  0
 22 19  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
  4  6  2  0     0  0
 15 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.18708664335714

><pIC50 value against TTDR01167>
8.18708664335714

$$$$

  CDK    9/16/09,9:55

 23 25  0  0  0  0  0  0  0  0999 V2000
   13.2694  -14.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0527  -15.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7429  -15.5319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3862  -15.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0936  -14.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3329  -15.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6214  -15.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3265  -16.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9033  -14.6544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0371  -14.3570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2095  -15.7851    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0963  -15.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1867  -16.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9887  -16.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3991  -15.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8504  -15.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3242  -17.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8352  -17.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700  -18.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9915  -18.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4772  -18.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1397  -17.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3279  -19.4274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  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 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  7 11  1  0  0  0  0 
 20 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.22914798835786

><pIC50 value against TTDR01167>
6.56863623584101

$$$$

          11280715302D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
   -1.6375   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7833   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4958   -4.5417    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6375   -7.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -7.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3583   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7833   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -5.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7875   -5.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4917   -6.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3625   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4958   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2208   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -6.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4 11  2  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10  8  2  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 19  1  0     0  0
 16  5  1  0     0  0
 17  5  1  0     0  0
 18 12  1  0     0  0
 19 21  1  0     0  0
 20 18  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
  4 10  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.33724216831843

><pIC50 value against TTDR01167>
7.33724216831843

$$$$

          11280715302D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
   -4.0333   -1.3917    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.0375   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0625   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1750   -1.3625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3500   -2.1750    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3333   -0.1417    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.9083   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1833   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7833   -2.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2542   -3.9042    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1833   -0.5375    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0750   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -2.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5042   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7583   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0625   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3375    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4708   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4708   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8583   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0583    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4583   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1208   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0583    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7583    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4750    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7833    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4875    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  7  1  0     0  0
  5 10  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9 12  1  0     0  0
 10 15  1  0     0  0
 11  1  1  0     0  0
 12 16  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  6  1  0     0  0
 16 30  1  0     0  0
 17  2  2  0     0  0
 18  3  2  0     0  0
  7 19  1  6     0  0
 20  8  2  0     0  0
 21 10  2  0     0  0
 13 22  1  6     0  0
 23 16  2  0     0  0
 24  1  1  0     0  0
 25 19  1  0     0  0
 26 22  1  0     0  0
 27 11  1  0     0  0
 28 24  1  0     0  0
 15 29  1  6     0  0
 30 36  1  0     0  0
 31 26  1  0     0  0
 32 26  2  0     0  0
 33 25  2  0     0  0
 34 25  1  0     0  0
 35 29  1  0     0  0
 36 37  1  0     0  0
 37 35  1  0     0  0
 38 31  2  0     0  0
 39 34  2  0     0  0
 40 33  1  0     0  0
 41 32  1  0     0  0
 42 39  1  0     0  0
 43 41  2  0     0  0
 28 27  1  0     0  0
 13  5  1  0     0  0
 40 42  2  0     0  0
 38 43  1  0     0  0
 14  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.30102999566398

><pIC50 value against TTDR01167>
8.30102999566398

$$$$

  SciTegic10121214052D

 49 52  0  0  1  0            999 V2000
    4.2056   -0.7749    0.0000 N   0  0
    7.0521   -0.7624    0.0000 C   0  0
    8.2082   -1.4295    0.0000 N   0  0
    3.4847   -3.6421    0.0000 C   0  0
    5.6351   -2.3866    0.0000 N   0  0
    4.9017   -0.3771    0.0000 C   0  0
    4.2056   -3.1739    0.0000 N   0  0
    2.7761   -2.4032    0.0000 N   0  0
    7.3878   -1.5165    0.0000 C   0  0
    2.7720   -0.7955    0.0000 C   0  0
    5.6351   -3.2360    0.0000 C   0  0
    3.4722   -0.3771    0.0000 C   0  0  2  0  0  0
    5.6185   -0.7749    0.0000 C   0  0  2  0  0  0
    8.3780   -0.6091    0.0000 C   0  0
    7.6612   -0.2031    0.0000 C   0  0
    2.7761   -3.2360    0.0000 C   0  0  2  0  0  0
    2.7720   -1.5953    0.0000 C   0  0
    6.3312   -0.3605    0.0000 C   0  0
    4.9141   -3.6421    0.0000 C   0  0  2  0  0  0
    3.4847   -4.4625    0.0000 O   0  0
    2.0510   -0.3895    0.0000 O   0  0
    4.8975    0.4599    0.0000 O   0  0
    6.3436   -3.6421    0.0000 O   0  0
    8.7633   -2.0303    0.0000 O   0  0
    8.4692   -5.6848    0.0000 O   0  0
    3.4722    0.4433    0.0000 C   0  0  2  0  0  0
    2.0676   -1.9806    0.0000 C   0  0
    8.4775   -4.8768    0.0000 C   0  0
    9.0990   -0.2031    0.0000 C   0  0
    7.6612    0.6173    0.0000 C   0  0
    2.0676   -3.6421    0.0000 C   0  0
    4.9017   -4.4625    0.0000 C   0  0
    2.7513    0.8453    0.0000 C   0  0
    7.7607   -4.4625    0.0000 C   0  0
    4.1766    0.8659    0.0000 C   0  0
    8.7509   -2.8714    0.0000 C   0  0
    5.6351   -4.8768    0.0000 C   0  0
    7.0521   -4.8768    0.0000 C   0  0
    1.3466   -2.4032    0.0000 C   0  0
    6.3436   -4.4625    0.0000 C   0  0
    8.3780    1.0317    0.0000 C   0  0
    9.0990    0.6298    0.0000 C   0  0
    2.7388    1.6657    0.0000 C   0  0
    1.3466   -3.2360    0.0000 C   0  0
    4.1549    0.0861    0.0000 H   0  0
    5.6722    0.0483    0.0000 H   0  0
    2.7761   -4.0610    0.0000 H   0  0
    5.5964   -4.1058    0.0000 H   0  0
    3.4591    1.2682    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24  3  1  0
 25 28  2  0
 12 26  1  6
 27  8  1  0
 28 34  1  0
 29 14  2  0
 30 15  2  0
 16 31  1  1
 19 32  1  6
 33 26  1  0
 34 38  1  0
 26 35  1  6
 36 24  1  0
 37 32  1  0
 38 40  1  0
 39 27  1  0
 40 37  1  0
 41 30  1  0
 42 41  2  0
 43 33  1  0
 44 39  1  0
 14  3  1  0
  4  7  1  0
 31 44  1  0
 42 29  1  0
 12 45  1  1
 13 46  1  1
 16 47  1  6
 19 48  1  1
 26 49  1  1
M  END

><pIC50 value against TTDS00095>
8.22184874961636

><pIC50 value against TTDR01167>
8.22184874961636

$$$$

  SciTegic01161211222D

 14 13  0  0  0  0            999 V2000
   15.0783   -7.3055    0.0000 N   0  0
   15.7934   -6.8940    0.0000 C   0  0
   16.5073   -7.3075    0.0000 C   0  0
   15.7945   -6.0690    0.0000 O   0  0
   17.2223   -6.8960    0.0000 C   0  0
   17.9362   -7.3095    0.0000 C   0  0
   18.6512   -6.8980    0.0000 C   0  0
   19.3651   -7.3115    0.0000 C   0  0
   20.0802   -6.9000    0.0000 C   0  0
   20.7941   -7.3135    0.0000 C   0  0
   21.5091   -6.9020    0.0000 N   0  0
   20.7929   -8.1385    0.0000 O   0  0
   22.2230   -7.3154    0.0000 O   0  0
   14.3643   -6.8919    0.0000 O   0  0
  6  7  1  0
  2  4  2  0
  7  8  1  0
  8  9  1  0
  3  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  1  0
 10 12  2  0
  1  2  1  0
 11 13  1  0
  1 14  1  0
M  END

><pIC50 value against TTDS00095>
7.72124639904717

><pIC50 value against TTDR01167>
7.83863199776503

$$$$

  CDK    9/16/09,10:4

 32 34  0  0  0  0  0  0  0  0999 V2000
   -1.7738    1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503   -0.2147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130    1.0488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    0.6414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372    0.2291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    1.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249   -0.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618   -0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -0.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557   -1.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383   -1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -2.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425   -3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369   -3.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051   -3.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143   -3.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8665    1.8419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823    1.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254    0.6810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072    1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042    2.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1284    2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5548    1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512    0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2  3  1  6  0  0  0 
 20 21  1  0  0  0  0 
  9 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  1 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 12  2  0  0  0  0 
  1  2  1  0  0  0  0 
  3 13  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26  1  2  0  0  0  0 
  6  7  1  0  0  0  0 
 25 27  1  0  0  0  0 
 13 14  2  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 15  1  0  0  0  0 
 29 30  2  0  0  0  0 
  7  8  1  0  0  0  0 
 30 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.30980391997149

><pIC50 value against TTDR01167>
5.92081875395237

$$$$

  CDK    9/16/09,9:47

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.4667   -9.8651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651  -10.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499  -11.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788  -11.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354  -10.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793  -11.0980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492  -11.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374  -12.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800  -11.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915  -12.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872  -13.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648  -13.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441  -13.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -8.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -9.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120   -9.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092   -8.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938   -8.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221   -8.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381   -8.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190   -7.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510   -8.2049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670   -8.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1800   -8.1995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -9.4397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960   -8.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6089   -8.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  2  0  0  0  0 
  3  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  9  2  0  0  0  0 
  8  7  2  0  0  0  0 
  7  3  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
 25 27  1  0  0  0  0 
 18 20  1  0  0  0  0 
 27 28  1  0  0  0  0 
 16 17  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 17 18  1  0  0  0  0 
 21 23  1  0  0  0  0 
 14 16  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 19  2  0  0  0  0 
 24 25  1  0  0  0  0 
 19 15  1  0  0  0  0 
 24 26  2  0  0  0  0 
 15 14  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.0087739243075

><pIC50 value against TTDR01167>
6.92445303860747

$$$$

          11280715092D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    7.4917    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917    2.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042    1.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -0.1792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.9292    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167    1.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  5  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 14  2  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12  8  2  0     0  0
 13 11  2  0     0  0
 14 12  1  0     0  0
 15  7  1  0     0  0
 16  5  1  0     0  0
 13  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.51999305704285

><pIC50 value against TTDR01167>
6.51999305704285

$$$$

          11280715302D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   -4.9375   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7375    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6583   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6583   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    1.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2625   -0.9917    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5917   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2458    0.9583    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.3667   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3667   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.0792   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.0792   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4 12  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7 13  2  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11 16  1  0     0  0
 12 19  2  0     0  0
 13 10  1  0     0  0
 14 11  1  0     0  0
 15 14  1  0     0  0
 16 17  1  0     0  0
 17 13  1  0     0  0
 18 20  2  0     0  0
 19 21  1  0     0  0
 20 15  1  0     0  0
 21 15  2  0     0  0
 22  9  1  0     0  0
 23 27  1  0     0  0
 24  5  2  0     0  0
 25 11  1  0     0  0
 26  6  2  0     0  0
 27 25  1  0     0  0
 28 29  2  0     0  0
 29 26  1  0     0  0
  5  7  1  0     0  0
 24 28  1  0     0  0
 18 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.61978875828839

><pIC50 value against TTDR01167>
7.61978875828839

$$$$

  SciTegic01161211252D

 30 32  0  0  0  0            999 V2000
   11.3569   -3.3208    0.0000 C   0  0
   11.3557   -4.1482    0.0000 C   0  0
   12.0706   -4.5610    0.0000 C   0  0
   12.0688   -2.9080    0.0000 C   0  0
   13.5755   -3.0585    0.0000 N   0  0
   12.7841   -3.3172    0.0000 C   0  0
   12.7867   -4.1503    0.0000 C   0  0
   13.5811   -4.4037    0.0000 N   0  0
   14.0659   -3.7267    0.0000 C   0  0
   14.8909   -3.7221    0.0000 C   0  0
   15.3056   -4.4351    0.0000 C   0  0
   16.1298   -4.4307    0.0000 C   0  0
   16.5391   -3.7134    0.0000 C   0  0
   16.1181   -2.9989    0.0000 C   0  0
   15.2953   -3.0068    0.0000 C   0  0
   16.5240   -2.2807    0.0000 C   0  0
   17.3490   -2.2731    0.0000 C   0  0
   17.7549   -1.5549    0.0000 C   0  0
   18.5799   -1.5473    0.0000 N   0  0
   17.3358   -0.8442    0.0000 O   0  0
   18.9989   -2.2579    0.0000 O   0  0
   13.9559   -5.1387    0.0000 C   0  0
   13.5068   -5.8307    0.0000 C   0  0
   13.8819   -6.5655    0.0000 N   0  0
   13.4324   -7.2577    0.0000 C   0  0
   14.7058   -6.5235    0.0000 C   0  0
   15.1541   -7.2160    0.0000 C   0  0
   15.0814   -5.7889    0.0000 C   0  0
   12.6085   -7.2148    0.0000 C   0  0
   13.8072   -7.9927    0.0000 C   0  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  6  4  2  0
 14 16  1  0
  5  6  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  2  0
 18 20  2  0
  4  1  1  0
 19 21  1  0
  9 10  1  0
  8 22  1  0
  6  7  1  0
 22 23  1  0
 10 11  2  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 24 26  1  0
  2  3  1  0
 26 27  1  0
 12 13  2  0
 26 28  1  0
  3  7  2  0
 25 29  1  0
 13 14  1  0
 25 30  1  0
M  END

><pIC50 value against TTDS00095>
7.39794000867204

><pIC50 value against TTDR01167>
7

$$$$

  CDK    9/16/09,10:4

 37 39  0  0  0  0  0  0  0  0999 V2000
   -0.5591    0.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513    0.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452    1.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747   -0.6502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    0.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265    0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380    0.6133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554    0.2060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5669    0.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -0.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604    1.4575    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    0.3553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -1.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542   -0.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -3.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -3.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   -4.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061   -4.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199   -4.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176    1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510    1.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400    0.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710    1.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5528    0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8136    0.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2460    1.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 18  1  0  0  0  0 
  3  5  1  6  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  2  3  1  0  0  0  0 
 19 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  3  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
 11 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 11 14  2  0  0  0  0 
  2  4  2  0  0  0  0 
 28 29  2  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 30 31  2  0  0  0  0 
  7  8  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 16 29  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
 28 30  1  0  0  0  0 
 17 15  2  0  0  0  0 
 33 36  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.92081875395237

><pIC50 value against TTDR01167>
6.69897000433602

$$$$

  SciTegic01161211252D

 32 34  0  0  0  0            999 V2000
   -3.1723  -13.4541    0.0000 C   0  0
   -3.1734  -14.2815    0.0000 C   0  0
   -2.4586  -14.6944    0.0000 C   0  0
   -1.7422  -14.2810    0.0000 C   0  0
   -1.7450  -13.4505    0.0000 C   0  0
   -2.4604  -13.0414    0.0000 C   0  0
   -1.0270  -14.6924    0.0000 N   0  0
   -0.3132  -14.2788    0.0000 C   0  0
    0.4019  -14.6902    0.0000 C   0  0
   -0.3145  -13.4538    0.0000 O   0  0
    1.1125  -14.2750    0.0000 C   0  0
    1.8250  -14.6833    0.0000 C   0  0
    2.5375  -14.2708    0.0000 C   0  0
    3.2500  -14.6792    0.0000 C   0  0
    3.9631  -14.2644    0.0000 C   0  0
    4.6789  -14.6746    0.0000 C   0  0
    5.3921  -14.2598    0.0000 N   0  0
    4.6816  -15.4996    0.0000 O   0  0
    6.1079  -14.6700    0.0000 O   0  0
   -3.8882  -14.6934    0.0000 C   0  0
   -4.6657  -14.4153    0.0000 N   0  0
   -5.1713  -15.0671    0.0000 N   0  0
   -4.7076  -15.7495    0.0000 N   0  0
   -3.9154  -15.5193    0.0000 C   0  0
   -5.1250  -16.4583    0.0000 C   0  0
   -5.9486  -16.4485    0.0000 C   0  0
   -6.3674  -17.1565    0.0000 C   0  0
   -5.9607  -17.8733    0.0000 C   0  0
   -5.1339  -17.8778    0.0000 C   0  0
   -4.7203  -17.1692    0.0000 C   0  0
   -7.1925  -17.1490    0.0000 F   0  0
   -4.7250  -18.5943    0.0000 F   0  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 16 18  2  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  2 20  1  0
 20 21  1  0
  8 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 30 25  1  0
 14 15  1  0
 27 31  1  0
  3  4  2  0
 29 32  1  0
M  END

><pIC50 value against TTDS00095>
8.27572413039921

><pIC50 value against TTDR01167>
8.76955107862173

$$$$

          11280715302D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    5.5417    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -0.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9042    0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1625    1.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9667    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10 11  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13  7  1  0     0  0
 14  2  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 12 10  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.82390874094432

><pIC50 value against TTDR01167>
5.82390874094432

$$$$

  SciTegic01161211252D

 31 34  0  0  0  0            999 V2000
    5.3924  -15.7218    0.0000 N   0  0
    5.7815  -16.4492    0.0000 C   0  0  2  0  0  0
    5.3437  -17.1452    0.0000 C   0  0
    5.7293  -17.8704    0.0000 C   0  0
    6.5541  -17.9015    0.0000 C   0  0
    6.9918  -17.2010    0.0000 N   0  0
    6.6046  -16.4695    0.0000 C   0  0
    7.8162  -17.2305    0.0000 C   0  0
    5.4010  -14.3780    0.0000 N   0  0
    4.6078  -14.6305    0.0000 C   0  0
    4.6039  -15.4637    0.0000 C   0  0
    5.8863  -15.0500    0.0000 C   0  0
    6.7113  -15.0516    0.0000 C   0  0
    7.1205  -15.7678    0.0000 C   0  0
    7.9448  -15.7698    0.0000 C   0  0
    8.3595  -15.0556    0.0000 C   0  0
    7.9441  -14.3380    0.0000 C   0  0
    7.1212  -14.3395    0.0000 C   0  0
    8.3555  -13.6229    0.0000 C   0  0
    9.1805  -13.6216    0.0000 C   0  0
    9.5919  -12.9065    0.0000 C   0  0
   10.4169  -12.9053    0.0000 N   0  0
    9.1783  -12.1927    0.0000 O   0  0
   10.8305  -13.6191    0.0000 O   0  0
    3.9076  -14.1941    0.0000 C   0  0
    3.8900  -15.8779    0.0000 C   0  0
    3.1760  -15.4636    0.0000 C   0  0
    2.4628  -15.8768    0.0000 C   0  0
    2.4639  -16.7027    0.0000 C   0  0
    3.1841  -17.1137    0.0000 C   0  0
    3.8944  -16.6981    0.0000 C   0  0
 14 15  1  0
  2  3  1  0
 15 16  2  0
  6  8  1  0
 16 17  1  0
 10 11  2  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
  2  1  1  1
 19 20  2  0
  2  7  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
  9 10  1  0
 21 23  2  0
 11  1  1  0
 22 24  1  0
  1 12  1  0
 10 25  1  0
 12  9  2  0
 11 26  1  0
  4  5  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  5  6  1  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  6  7  1  0
 30 31  2  0
 31 26  1  0
M  END

><pIC50 value against TTDS00095>
8

><pIC50 value against TTDR01167>
7.10237290870956

$$$$

          11280714472D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    2.6292    0.1750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6292   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917    0.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917   -0.7000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2458    0.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6292   -1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4792   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    1.0000    0.0000 C   0  0  1  0  0  0           0  0  0
    6.2167   -1.9375    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9042   -1.0667    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0417   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    1.3875    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2458   -0.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    5.4917   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917    2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4792   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9708    1.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  3  1  0     0  0
  5 12  1  0     0  0
  6  9  1  0     0  0
 11  7  1  1     0  0
  8  5  1  0     0  0
  9 14  1  0     0  0
 10  1  1  0     0  0
 11 16  1  0     0  0
 12  2  1  0     0  0
 13 11  1  0     0  0
 14  4  1  0     0  0
 15  8  1  0     0  0
 16 28  1  0     0  0
 17  2  2  0     0  0
 18  3  2  0     0  0
 19  8  2  0     0  0
 20  9  2  0     0  0
 21 16  2  0     0  0
 22  1  1  0     0  0
 10 23  1  1     0  0
 12 24  1  6     0  0
 25 22  1  0     0  0
 14 26  1  6     0  0
 15 27  1  1     0  0
 28 30  1  0     0  0
 29 24  1  0     0  0
 30 31  1  0     0  0
 31 29  1  0     0  0
 23 25  1  0     0  0
 15  6  1  0     0  0
  7 13  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.36653154442041

><pIC50 value against TTDR01167>
6.36653154442041

$$$$

  CDK    12/20/10,14:45

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.9583    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750    0.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542    2.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125    3.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    0.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    2.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667    0.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292    1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792    2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8958    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1792    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0 
  3  1  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5 11  1  0  0  0  0 
  6 16  1  0  0  0  0 
  7  4  2  0  0  0  0 
  8  1  2  0  0  0  0 
  9  2  2  0  0  0  0 
 10  1  1  0  0  0  0 
 11 21  2  0  0  0  0 
 12  7  1  0  0  0  0 
 13  2  1  0  0  0  0 
 14  5  2  0  0  0  0 
 15 26  2  0  0  0  0 
 16 24  2  0  0  0  0 
 17 25  1  0  0  0  0 
 18  3  1  0  0  0  0 
 19 12  1  0  0  0  0 
 20 19  1  0  0  0  0 
 21 23  1  0  0  0  0 
 22 14  1  0  0  0  0 
 23 10  1  0  0  0  0 
 24 18  1  0  0  0  0 
 25 18  2  0  0  0  0 
 26 21  1  0  0  0  0 
 27 13  1  0  0  0  0 
 28 20  1  0  0  0  0 
 29 20  1  0  0  0  0 
 30 29  1  0  0  0  0 
 31 28  1  0  0  0  0 
  6 17  2  0  0  0  0 
 15  4  1  0  0  0  0 
 12 22  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.69897000433602

><pIC50 value against TTDR01167>
8.3767507096021

$$$$

          11280715152D 1   1.00000     0.00000     0

 24 24  0     1  0            999 V2000
   -3.2833   -0.4417    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7083    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9958   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5000    0.3583    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.7208   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958    1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0000   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1417   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0958    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583    0.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8625   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1458   -0.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5750   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8833    1.7333    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4292   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4708    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.4417    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  1  0     0  0
  7  6  1  0     0  0
  8  2  2  0     0  0
  9  3  2  0     0  0
 10 18  1  0     0  0
  4 11  1  1     0  0
 12  7  2  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17 11  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 24  1  0     0  0
 21 19  1  0     0  0
 22 17  1  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
  4  5  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.30102999566398

><pIC50 value against TTDR01167>
5.30102999566398

$$$$

  CDK    9/16/09,9:44

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.3092  -15.0467    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842  -15.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292  -14.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967  -13.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640  -14.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972  -15.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327  -16.4697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768  -15.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514  -14.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645  -14.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241  -13.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436  -12.4022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226  -13.0066    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3244  -13.4025    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478  -17.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834  -17.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024  -17.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383  -18.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566  -19.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351  -19.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951  -18.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0 
  9 11  1  0  0  0  0 
  1  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  2  3  2  0  0  0  0 
 11 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 15  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2  6  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  9 10  2  0  0  0  0 
  5  9  1  0  0  0  0 
 16 21  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 
 20 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.53760200210104

><pIC50 value against TTDR01167>
6.33724216831843

$$$$

  CDK    9/16/09,9:55

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.8520   -2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688   -2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787   -3.3324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280   -2.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886   -3.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5001   -2.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949   -4.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -2.4549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0844   -2.1574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9119   -3.5854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253   -3.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349   -4.0455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -3.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -4.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826   -5.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -6.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326   -7.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -6.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -6.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857   -6.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -5.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442   -4.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274   -5.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953   -6.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
  2  3  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 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 24  1  0  0  0  0 
  7  9  1  0  0  0  0 
  4  5  2  0  0  0  0 
  7 10  1  0  0  0  0 
 18 21  1  0  0  0  0 
 23 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 23 24  2  0  0  0  0 
  4 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 26  2  0  0  0  0 
  2  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.93181413825384

><pIC50 value against TTDR01167>
6.38721614328026

$$$$

  SciTegic12011116202D

 47 50  0  0  1  0            999 V2000
    8.2667   -1.7375    0.0000 C   0  0
    5.6792   -2.0750    0.0000 C   0  0
    5.6792   -2.6750    0.0000 N   0  0
    7.7542   -2.0417    0.0000 C   0  0  2  0  0  0
    8.2625   -1.1417    0.0000 C   0  0
    8.7917   -2.0375    0.0000 C   0  0
    6.7167   -2.0542    0.0000 N   0  0
    7.7625   -2.6750    0.0000 N   0  0
    7.2292   -1.7500    0.0000 C   0  0
    9.3042   -1.7292    0.0000 N   0  0
    6.2042   -3.5750    0.0000 C   0  0
    8.7750   -0.8375    0.0000 C   0  0
    6.1917   -1.7625    0.0000 C   0  0  1  0  0  0
    6.7250   -3.2750    0.0000 N   0  0
    7.7625   -3.2750    0.0000 C   0  0
    9.3000   -1.1292    0.0000 C   0  0
    5.6792   -3.2750    0.0000 C   0  0  1  0  0  0
    7.2417   -3.5750    0.0000 C   0  0  2  0  0  0
    5.1542   -1.7750    0.0000 O   0  0
    7.7375   -0.8500    0.0000 O   0  0
    7.2250   -1.1500    0.0000 O   0  0
    6.2042   -4.1750    0.0000 O   0  0
    8.2792   -3.5750    0.0000 O   0  0
    6.1875   -1.1625    0.0000 C   0  0  1  0  0  0
    9.8417   -5.0750    0.0000 O   0  0
    5.1625   -2.3750    0.0000 C   0  0
    9.8417   -4.4750    0.0000 C   0  0
    9.8292   -2.0250    0.0000 C   0  0
    8.7625   -0.2375    0.0000 C   0  0
    9.8125   -0.8250    0.0000 C   0  0
    5.1625   -3.5750    0.0000 C   0  0
    7.2417   -4.1750    0.0000 C   0  0
   10.3625   -4.1750    0.0000 C   0  0
    9.3167   -4.1750    0.0000 C   0  0
    5.6625   -0.8750    0.0000 C   0  0
    6.7000   -0.8542    0.0000 C   0  0
    9.8375   -2.6250    0.0000 C   0  0
    7.7625   -4.4750    0.0000 C   0  0
    4.6500   -2.6750    0.0000 C   0  0
    8.8000   -4.4750    0.0000 C   0  0
    9.2750    0.0750    0.0000 C   0  0
    8.2792   -4.1750    0.0000 C   0  0
    9.8042   -0.2167    0.0000 C   0  0
   10.8792   -4.4750    0.0000 C   0  0
    4.6500   -3.2750    0.0000 C   0  0
    5.6542   -0.2750    0.0000 C   0  0
   10.3625   -2.9125    0.0000 C   0  0
  2 13  1  0
  3  2  1  0
  4  1  1  6
  5  1  1  0
  6  1  2  0
  7  9  1  0
  8  4  1  0
  9  4  1  0
 10  6  1  0
 11 14  1  0
 12  5  1  0
 13  7  1  0
 14 18  1  0
 15  8  1  0
 16 10  1  0
 17  3  1  0
 18 15  1  0
 19  2  2  0
 20  5  2  0
 21  9  2  0
 22 11  2  0
 23 15  2  0
 13 24  1  6
 25 27  2  0
 26  3  1  0
 27 34  1  0
 28 10  1  0
 29 12  1  0
 30 16  1  0
 17 31  1  1
 18 32  1  6
 33 27  1  0
 34 40  1  0
 35 24  1  0
 24 36  1  1
 37 28  1  0
 38 32  1  0
 39 26  1  0
 40 42  1  0
 41 29  2  0
 42 38  1  0
 43 30  2  0
 44 33  1  0
 45 39  1  0
 46 35  1  0
 47 37  1  0
 16 12  2  0
 43 41  1  0
 17 11  1  0
 31 45  1  0
M  END

><pIC50 value against TTDS00095>
6.63827216398241

><pIC50 value against TTDR01167>
6.63827216398241

$$$$

          11280715202D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    2.5417   -1.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8292   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -1.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9667   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9542   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1125   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667   -1.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8292   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8292   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3792   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.1292    0.0000 H   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 21  1  0     0  0
  6 14  2  0     0  0
  1  7  1  1     0  0
  8  2  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13 17  2  0     0  0
 14 18  1  0     0  0
 15  7  1  0     0  0
 16  2  1  0     0  0
 17 15  1  0     0  0
 18 15  2  0     0  0
 19 12  1  0     0  0
 20  4  1  0     0  0
 21 26  1  0     0  0
 22 11  2  0     0  0
 23 11  1  0     0  0
 24 16  1  0     0  0
 25 20  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 25  1  0     0  0
 29 22  1  0     0  0
 30 23  2  0     0  0
 31 30  1  0     0  0
  1 32  1  6     0  0
  6 13  1  0     0  0
 31 29  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.91364016932525

><pIC50 value against TTDR01167>
5.97881070093006

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
   17.1247  -18.2834    0.0000 C   0  0
   17.1300  -17.4617    0.0000 C   0  0
   16.4223  -17.0434    0.0000 C   0  0
   15.7044  -17.4504    0.0000 C   0  0
   15.6949  -18.2760    0.0000 C   0  0
   16.4047  -18.6922    0.0000 C   0  0
   17.8363  -18.7008    0.0000 C   0  0
   18.5536  -18.2931    0.0000 C   0  0
   19.2156  -18.8006    0.0000 N   0  0
   19.6642  -17.5324    0.0000 C   0  0
   18.8320  -17.5087    0.0000 N   0  0
   19.9002  -18.3270    0.0000 C   0  0
   20.6119  -18.7443    0.0000 C   0  0
   20.6052  -19.5692    0.0000 C   0  0
   21.3165  -19.9856    0.0000 C   0  0
   22.0343  -19.5772    0.0000 C   0  0
   22.0364  -18.7479    0.0000 C   0  0
   21.3245  -18.3351    0.0000 C   0  0
   22.7517  -18.3369    0.0000 C   0  0
   23.4653  -18.7510    0.0000 C   0  0
   24.1807  -18.3400    0.0000 C   0  0
   24.8942  -18.7541    0.0000 N   0  0
   24.1824  -17.5150    0.0000 O   0  0
   24.8925  -19.5791    0.0000 O   0  0
   20.1669  -16.8783    0.0000 C   0  0
   19.1958  -19.6254    0.0000 C   0  0
   18.4717  -20.0207    0.0000 C   0  0
   18.4520  -20.8454    0.0000 C   0  0
   17.7279  -21.2353    0.0000 C   0  0
   17.7079  -22.0593    0.0000 C   0  0
   18.4128  -22.4896    0.0000 C   0  0
   19.1394  -22.0899    0.0000 C   0  0
   19.1559  -21.2672    0.0000 C   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11  8  2  0
 17 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  1  0
 10 11  1  0
 21 23  2  0
  8  9  1  0
 22 24  1  0
  9 12  1  0
 10 25  1  0
 12 10  2  0
  9 26  1  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  1  7  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 33 28  1  0
M  END

><pIC50 value against TTDS00095>
7.39794000867204

><pIC50 value against TTDR01167>
7.20065945054642

$$$$

  SciTegic10121214052D

 49 52  0  0  1  0            999 V2000
    2.6659    0.4436    0.0000 N   0  0
    5.5141    0.4684    0.0000 C   0  0
    6.6709   -0.2032    0.0000 N   0  0
    1.9569   -2.4171    0.0000 C   0  0
    4.0963   -1.1609    0.0000 N   0  0
    3.3624    0.8540    0.0000 C   0  0
    2.6659   -1.9445    0.0000 N   0  0
    1.2356   -1.1816    0.0000 N   0  0
    5.8500   -0.2903    0.0000 C   0  0
    1.2231    0.4312    0.0000 C   0  0
    4.0963   -2.0025    0.0000 C   0  0
    1.9403    0.8458    0.0000 C   0  0  2  0  0  0
    4.0838    0.4478    0.0000 C   0  0  2  0  0  0
    6.8326    0.6094    0.0000 C   0  0
    6.1236    1.0157    0.0000 C   0  0
    1.2356   -2.0025    0.0000 C   0  0  2  0  0  0
    1.2356   -0.3774    0.0000 C   0  0
    4.7928    0.8665    0.0000 C   0  0
    3.3748   -2.4171    0.0000 C   0  0  2  0  0  0
    1.9445   -3.2380    0.0000 O   0  0
    0.5016    0.8333    0.0000 O   0  0
    3.3499    1.6873    0.0000 O   0  0
    4.8052   -2.4171    0.0000 O   0  0
    7.2181   -0.8126    0.0000 O   0  0
    1.9279    1.6749    0.0000 C   0  0  2  0  0  0
    0.5223   -0.7629    0.0000 C   0  0
    6.9196   -3.6360    0.0000 S   0  0
    7.5540    1.0157    0.0000 C   0  0
    6.1236    1.8491    0.0000 C   0  0
    0.5223   -2.4171    0.0000 C   0  0
    3.3748   -3.2380    0.0000 C   0  0
    6.1733   -3.2090    0.0000 C   0  0
    1.2065    2.0730    0.0000 C   0  0
    7.6162   -3.2380    0.0000 C   0  0
    2.6410    2.0896    0.0000 C   0  0
    7.2181   -1.6460    0.0000 C   0  0
    4.0838   -3.6567    0.0000 C   0  0
    5.5141   -3.6567    0.0000 C   0  0
   -0.1948   -1.1816    0.0000 C   0  0
    4.8052   -3.2380    0.0000 C   0  0
    7.5540    1.8491    0.0000 C   0  0
    6.8326    2.2595    0.0000 C   0  0
    1.1982    2.8938    0.0000 C   0  0
   -0.1948   -2.0025    0.0000 C   0  0
    2.4785    1.5265    0.0000 H   0  0
    4.1352    1.2594    0.0000 H   0  0
    1.1811   -2.8554    0.0000 H   0  0
    3.9662   -3.1021    0.0000 H   0  0
    1.8143    2.5438    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24  3  1  0
 12 25  1  6
 26  8  1  0
 27 32  1  0
 28 14  2  0
 29 15  2  0
 16 30  1  1
 19 31  1  6
 32 38  1  0
 33 25  1  0
 34 27  1  0
 25 35  1  6
 36 24  1  0
 37 31  1  0
 38 40  1  0
 39 26  1  0
 40 37  1  0
 41 42  2  0
 42 29  1  0
 43 33  1  0
 44 39  1  0
 14  3  1  0
  4  7  1  0
 30 44  1  0
 41 28  1  0
 12 45  1  1
 13 46  1  1
 16 47  1  6
 19 48  1  1
 25 49  1  1
M  END

><pIC50 value against TTDS00095>
6.48678239993206

><pIC50 value against TTDR01167>
6.48678239993206

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
   -3.0369  -23.8023    0.0000 N   0  0
   -2.6478  -24.5298    0.0000 C   0  0  2  0  0  0
   -3.0856  -25.2258    0.0000 C   0  0
   -2.6999  -25.9510    0.0000 C   0  0
   -1.8752  -25.9820    0.0000 C   0  0
   -1.4375  -25.2815    0.0000 N   0  0
   -1.8247  -24.5500    0.0000 C   0  0
   -0.6131  -25.3111    0.0000 C   0  0
   -0.2264  -26.0399    0.0000 C   0  0
   -0.1752  -24.6119    0.0000 C   0  0
   -3.0323  -22.4572    0.0000 N   0  0
   -3.8256  -22.7096    0.0000 C   0  0
   -3.8295  -23.5429    0.0000 C   0  0
   -2.5471  -23.1291    0.0000 C   0  0
   -1.7221  -23.1308    0.0000 C   0  0
   -1.3128  -23.8470    0.0000 C   0  0
   -0.4886  -23.8490    0.0000 C   0  0
   -0.0738  -23.1348    0.0000 C   0  0
   -0.4893  -22.4171    0.0000 C   0  0
   -1.3122  -22.4186    0.0000 C   0  0
   -0.0779  -21.7020    0.0000 C   0  0
    0.7471  -21.7008    0.0000 C   0  0
    1.1586  -20.9857    0.0000 C   0  0
    1.9836  -20.9844    0.0000 N   0  0
    0.7450  -20.2718    0.0000 O   0  0
    2.3971  -21.6983    0.0000 O   0  0
   -4.5257  -22.2733    0.0000 C   0  0
   -4.5433  -23.9571    0.0000 C   0  0
   -5.2573  -23.5428    0.0000 C   0  0
   -5.9706  -23.9559    0.0000 C   0  0
   -5.9695  -24.7818    0.0000 C   0  0
   -5.2492  -25.1928    0.0000 C   0  0
   -4.5389  -24.7773    0.0000 C   0  0
 15 16  2  0
  6  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  2  1  1  1
 19 20  2  0
 20 15  1  0
  8 10  1  0
 19 21  1  0
 12 13  2  0
 21 22  2  0
  2  7  1  0
 22 23  1  0
  3  4  1  0
 23 24  1  0
  4  5  1  0
 23 25  2  0
  5  6  1  0
 24 26  1  0
 11 12  1  0
 12 27  1  0
 13  1  1  0
 13 28  1  0
  1 14  1  0
 28 29  2  0
 14 11  2  0
 29 30  1  0
  6  7  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  2  3  1  0
 32 33  2  0
 33 28  1  0
M  END

><pIC50 value against TTDS00095>
8.20065945054642

><pIC50 value against TTDR01167>
7

$$$$

  CDK    9/16/09,9:20

 26 26  0  0  0  0  0  0  0  0999 V2000
   10.8986    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8974   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6122   -0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3287   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3258    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6104    1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6080    1.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1840    1.1624    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.6120   -1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3264   -1.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3262   -2.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6116   -2.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0410   -1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7553   -1.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0412   -0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4699   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1843   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8988   -1.3162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6132   -1.7289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3278   -1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0422   -1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7567   -1.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4711   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1857   -1.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4709   -2.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9000   -1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 16  1  0  0  0  0 
  1  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 24 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.35654732351381

><pIC50 value against TTDR01167>
7.35654732351381

$$$$

  SciTegic01161211252D

 27 29  0  0  0  0            999 V2000
   -4.3327  -14.2232    0.0000 N   0  0
   -4.3282  -12.8780    0.0000 N   0  0
   -5.1214  -13.1305    0.0000 C   0  0
   -5.1253  -13.9637    0.0000 C   0  0
   -3.8429  -13.5500    0.0000 C   0  0
   -3.0179  -13.5516    0.0000 C   0  0
   -2.6086  -14.2678    0.0000 C   0  0
   -1.7844  -14.2698    0.0000 C   0  0
   -1.3696  -13.5556    0.0000 C   0  0
   -1.7851  -12.8380    0.0000 C   0  0
   -2.6080  -12.8395    0.0000 C   0  0
   -1.3737  -12.1229    0.0000 C   0  0
   -0.5487  -12.1216    0.0000 C   0  0
   -0.1373  -11.4065    0.0000 C   0  0
    0.6877  -11.4053    0.0000 N   0  0
   -0.5509  -10.6927    0.0000 O   0  0
    1.1013  -12.1191    0.0000 O   0  0
   -5.8216  -12.6941    0.0000 C   0  0
   -5.8391  -14.3779    0.0000 C   0  0
   -3.9306  -14.9436    0.0000 C   0  0  2  0  0  0
   -4.3533  -15.6509    0.0000 C   0  0
   -3.9547  -16.3692    0.0000 C   0  0
   -3.1294  -16.3855    0.0000 C   0  0
   -2.7043  -15.6772    0.0000 N   0  0
   -3.1044  -14.9527    0.0000 C   0  0
   -1.8794  -15.6920    0.0000 C   0  0
   -1.4798  -16.4138    0.0000 C   0  0
 12 13  2  0
  3  4  2  0
 13 14  1  0
  6  7  2  0
 14 15  1  0
  2  3  1  0
 14 16  2  0
  7  8  1  0
 15 17  1  0
  4  1  1  0
  3 18  1  0
  8  9  2  0
  4 19  1  0
  1  5  1  0
 20  1  1  1
 20 21  1  0
  9 10  1  0
  5  2  2  0
 10 11  2  0
 11  6  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 10 12  1  0
 24 26  1  0
  5  6  1  0
 26 27  1  0
M  END

><pIC50 value against TTDS00095>
7.92081875395237

><pIC50 value against TTDR01167>
6.92081875395237

$$$$

          11280715452D 1   1.00000     0.00000     0

 46 48  0     1  0            999 V2000
   -3.3208    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333    0.5708    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3917    1.4208    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4958   -0.7375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5083    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083   -0.4375    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1042    1.8250    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3083   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1458    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3083   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458    1.3625    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.4833   -1.4167    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5208    0.3958    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7417    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9708    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0708    2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8083   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2792   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9833   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042    0.7000    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9792    2.1250    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8417    0.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542    2.2208    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5167    1.1208    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6917    2.5583    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.9833   -0.9167    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9458    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.0750    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6708    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7333   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4083   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  6  1  0     0  0
  5 12  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 13  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11  8  1  0     0  0
 12  2  1  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15 39  1  0     0  0
 16  1  2  0     0  0
 17  5  2  0     0  0
 18 10  2  0     0  0
 19 11  2  0     0  0
 13 20  1  6     0  0
 21  3  1  0     0  0
 22  3  1  0     0  0
 23 15  2  0     0  0
 24  7  1  0     0  0
 25  7  1  0     0  0
 26  7  1  0     0  0
  6 27  1  1     0  0
 28  2  1  0     0  0
 29 20  1  0     0  0
 30 34  1  0     0  0
 31 29  2  0     0  0
 32 29  1  0     0  0
 33 31  1  0     0  0
 34 32  2  0     0  0
 12 35  1  6     0  0
 36 30  1  0     0  0
 37 28  1  0     0  0
 14 38  1  1     0  0
 39 44  1  0     0  0
 40 27  1  0     0  0
 41 27  1  0     0  0
 42 36  1  0     0  0
 43 38  1  0     0  0
 44 45  1  0     0  0
 45 43  1  0     0  0
 46 40  1  0     0  0
 35 37  1  0     0  0
 14 11  1  0     0  0
 33 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.07058107428571

><pIC50 value against TTDR01167>
5.24412514432751

$$$$

  SciTegic01161211232D

 26 28  0  0  0  0            999 V2000
   -2.6262   -2.7831    0.0000 C   0  0
   -2.6274   -3.6104    0.0000 C   0  0
   -1.9126   -4.0232    0.0000 C   0  0
   -1.1962   -3.6099    0.0000 C   0  0
   -1.9144   -2.3703    0.0000 C   0  0
   -1.1957   -2.7808    0.0000 C   0  0
   -0.5825   -2.2240    0.0000 C   0  0
   -0.9233   -1.4695    0.0000 C   0  0
   -1.7461   -1.5600    0.0000 N   0  0
   -0.5143   -0.7530    0.0000 C   0  0
    0.2425   -2.2326    0.0000 C   0  0
    0.6623   -1.5225    0.0000 C   0  0
    1.4872   -1.5311    0.0000 N   0  0
    1.9071   -0.8210    0.0000 C   0  0
    2.7320   -0.8296    0.0000 C   0  0
    3.1340   -1.5508    0.0000 C   0  0
    3.9582   -1.5598    0.0000 C   0  0
    4.3789   -0.8491    0.0000 C   0  0
    3.9696   -0.1280    0.0000 C   0  0
    3.1467   -0.1226    0.0000 C   0  0
    5.2039   -0.8566    0.0000 C   0  0
    5.6227   -0.1460    0.0000 C   0  0
    6.4477   -0.1535    0.0000 C   0  0
    6.8666    0.5572    0.0000 N   0  0
    6.8536   -0.8716    0.0000 O   0  0
    7.6916    0.5497    0.0000 O   0  0
  2  3  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  3  4  2  0
 14 15  1  0
  4  6  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  1  0
 19 20  2  0
 20 15  1  0
  5  1  1  0
 18 21  1  0
  8 10  1  0
 21 22  2  0
  5  6  2  0
 22 23  1  0
  7 11  1  0
 23 24  1  0
 23 25  2  0
 11 12  1  0
 24 26  1  0
M  END

><pIC50 value against TTDS00095>
9

><pIC50 value against TTDR01167>
9.15490195998574

$$$$

  SciTegic04151115542D

 27 28  0  0  0  0            999 V2000
   -4.3473   -7.7375    0.0000 C   0  0
   -4.3484   -8.5648    0.0000 C   0  0
   -3.6336   -8.9777    0.0000 C   0  0
   -2.9172   -8.5644    0.0000 C   0  0
   -3.6354   -7.3247    0.0000 C   0  0
   -3.6379   -6.4997    0.0000 O   0  0
   -4.3536   -6.0893    0.0000 C   0  0
   -4.3560   -5.2643    0.0000 C   0  0
   -2.9197   -7.7351    0.0000 C   0  0
   -2.9271   -5.2601    0.0000 C   0  0
   -2.2065   -7.3204    0.0000 N   0  0
   -1.4908   -7.7307    0.0000 C   0  0
   -0.7776   -7.3161    0.0000 C   0  0
   -1.4883   -8.5557    0.0000 O   0  0
   -0.0618   -7.7264    0.0000 C   0  0
   -0.7801   -6.4911    0.0000 O   0  0
   -1.4958   -6.0807    0.0000 C   0  0
   -2.2090   -6.4954    0.0000 C   0  0
   -2.9247   -6.0851    0.0000 C   0  0
    0.6514   -7.3117    0.0000 C   0  0
    1.3671   -7.7221    0.0000 C   0  0
    2.0803   -7.3074    0.0000 C   0  0
    2.7960   -7.7177    0.0000 C   0  0
    3.5092   -7.3031    0.0000 C   0  0
    4.2250   -7.7134    0.0000 N   0  0
    3.5067   -6.4781    0.0000 O   0  0
    4.9382   -7.2987    0.0000 O   0  0
  5  6  1  0
 12 14  2  0
  1  2  2  0
 13 15  1  0
  6  7  1  0
 13 16  1  0
  3  4  2  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  4  9  1  0
 18 19  1  0
 15 20  1  0
 10 19  1  0
 20 21  1  0
  9  5  2  0
 21 22  1  0
  9 11  1  0
 22 23  1  0
  5  1  1  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
  2  3  1  0
 24 26  2  0
 12 13  1  0
 25 27  1  0
  8 10  1  0
M  END

><pIC50 value against TTDS00095>
6.2518119729938

><pIC50 value against TTDR01167>
7.99567862621736

$$$$

  CDK    9/16/09,10:5

 27 28  0  0  0  0  0  0  0  0999 V2000
    7.4236   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4224   -4.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1372   -4.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537   -4.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508   -3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1354   -3.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637   -3.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2797   -3.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9927   -3.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7087   -3.7356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9895   -2.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4216   -3.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7076   -4.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7070   -5.8143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9922   -6.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780   -5.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632   -6.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -5.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -6.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342   -7.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8516   -7.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630   -7.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464   -4.9871    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280   -5.8090    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -7.4591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535   -8.2871    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781   -7.4600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  9 11  2  0  0  0  0 
 18 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 19 24  1  0  0  0  0 
 10 12  1  0  0  0  0 
 20 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 21 26  1  0  0  0  0 
  2 13  1  0  0  0  0 
 22 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.26121944151563

><pIC50 value against TTDR01167>
6.17979854051436

$$$$

          11280715142D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6333   -1.3042    0.0000 Br  0  0  0  0  0  0           0  0  0
   -3.1958   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    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  6  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8 11  1  0     0  0
  9  4  1  0     0  0
 10  8  1  0     0  0
 11 24  1  0     0  0
 12  3  2  0     0  0
 13  2  2  0     0  0
 14  7  2  0     0  0
 15 10  1  0     0  0
 16  9  2  0     0  0
 17 11  2  0     0  0
 18  1  1  0     0  0
 19  6  2  0     0  0
 20 15  1  0     0  0
 21 14  1  0     0  0
 22 23  2  0     0  0
 23 19  1  0     0  0
 24 28  1  0     0  0
 25 10  2  0     0  0
 26 15  2  0     0  0
 27 18  1  0     0  0
 28 29  1  0     0  0
 29 27  1  0     0  0
 30 25  1  0     0  0
 31 30  2  0     0  0
  4  5  2  0     0  0
 14 16  1  0     0  0
 22  7  1  0     0  0
 26 31  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6

><pIC50 value against TTDR01167>
5

$$$$

  SciTegic10121214052D

 58 62  0  0  1  0            999 V2000
    2.0665    1.0022    0.0000 C   0  0
    1.2590    0.9028    0.0000 C   0  0
   -2.7209   -0.2651    0.0000 C   0  0
   -2.7167   -1.0851    0.0000 N   0  0
    2.2406    1.8097    0.0000 N   0  0
   -1.2921   -0.2402    0.0000 N   0  0
   -2.0002   -2.3275    0.0000 C   0  0
   -2.0127    0.1573    0.0000 C   0  0  1  0  0  0
    0.1408   -1.0478    0.0000 N   0  0
   -0.5839    0.1698    0.0000 C   0  0
   -1.2879   -1.9175    0.0000 N   0  0
    0.1408   -1.8802    0.0000 C   0  0
    2.6339    0.3934    0.0000 C   0  0
   -2.7167   -1.9175    0.0000 C   0  0  1  0  0  0
    0.1367   -0.2278    0.0000 C   0  0  2  0  0  0
    0.9194    1.6606    0.0000 C   0  0
    0.8449    0.1946    0.0000 C   0  0
    1.5282    2.2198    0.0000 C   0  0
   -0.5839   -2.2778    0.0000 C   0  0  2  0  0  0
   -3.4414    0.1449    0.0000 O   0  0
    2.3772   -0.3893    0.0000 C   0  0
    3.4290    0.5673    0.0000 C   0  0
   -2.0002   -3.1475    0.0000 O   0  0
   -0.5963    1.0022    0.0000 O   0  0
    0.8449   -2.2902    0.0000 O   0  0
    3.7397   -0.8242    0.0000 C   0  0
    2.9321   -0.9981    0.0000 C   0  0
    3.9882   -0.0414    0.0000 C   0  0
   -2.0251    0.9774    0.0000 C   0  0  2  0  0  0
    2.9735   -4.3899    0.0000 O   0  0
   -3.4373   -0.6750    0.0000 C   0  0
    2.9818   -3.5450    0.0000 C   0  0
    4.7957    0.1449    0.0000 O   0  0
    2.6836   -1.7932    0.0000 O   0  0
    0.1408    1.9215    0.0000 C   0  0
   -3.4373   -2.3275    0.0000 C   0  0
    1.3542    3.0273    0.0000 C   0  0
   -0.5963   -3.0978    0.0000 C   0  0
    3.7024   -3.1475    0.0000 C   0  0
    2.2737   -3.1350    0.0000 C   0  0
   -2.7457    1.3873    0.0000 C   0  0
   -1.3170    1.4122    0.0000 C   0  0
    5.3548   -0.4638    0.0000 C   0  0
    3.2427   -2.3896    0.0000 C   0  0
    0.1160   -3.5201    0.0000 C   0  0
   -4.1372   -1.0851    0.0000 C   0  0
    1.5530   -3.5450    0.0000 C   0  0
    0.8325   -3.1226    0.0000 C   0  0
   -0.0373    2.7167    0.0000 C   0  0
    4.4105   -3.5823    0.0000 C   0  0
   -4.1372   -1.9175    0.0000 C   0  0
    0.5715    3.2882    0.0000 C   0  0
   -2.7540    2.2198    0.0000 C   0  0
   -1.5410    0.8793    0.0000 H   0  0
   -2.9661   -2.7353    0.0000 H   0  0
    0.5042    0.5682    0.0000 H   0  0
   -0.0272   -2.9748    0.0000 H   0  0
   -2.2020    1.8912    0.0000 H   0  0
  2  1  2  0
  3  8  1  0
  4  3  1  0
  5  1  1  0
  6 10  1  0
  7 11  1  0
  8  6  1  0
  9 15  1  0
 10 15  1  0
 11 19  1  0
 12  9  1  0
 13  1  1  0
 14  4  1  0
 15 17  1  6
 16  2  1  0
 17  2  1  0
 18  5  1  0
 19 12  1  0
 20  3  2  0
 21 13  2  0
 22 13  1  0
 23  7  2  0
 24 10  2  0
 25 12  2  0
 26 28  1  0
 27 21  1  0
 28 22  2  0
  8 29  1  6
 30 32  2  0
 31  4  1  0
 32 40  1  0
 33 28  1  0
 34 27  1  0
 35 16  1  0
 14 36  1  1
 37 18  1  0
 19 38  1  6
 39 32  1  0
 40 47  1  0
 41 29  1  0
 29 42  1  6
 43 33  1  0
 44 34  1  0
 45 38  1  0
 46 31  1  0
 47 48  1  0
 48 45  1  0
 49 35  2  0
 50 39  1  0
 51 46  1  0
 52 37  2  0
 53 41  1  0
 16 18  2  0
 27 26  2  0
 52 49  1  0
  7 14  1  0
 51 36  1  0
  8 54  1  1
 14 55  1  6
 15 56  1  1
 19 57  1  1
 29 58  1  1
M  END

><pIC50 value against TTDS00095>
9.69897000433602

><pIC50 value against TTDR01167>
9.69897000433602

$$$$

          11280715342D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
   -0.9583    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    0.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7625   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8083   -0.7875    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9583    1.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7625   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6625   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6167   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9000    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5208   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8083   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  6  2  0     0  0
  5  1  1  0     0  0
  6 16  1  0     0  0
  7 13  2  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  5  1  0     0  0
 12  5  2  0     0  0
 13 12  1  0     0  0
 14 11  2  0     0  0
 15  3  1  0     0  0
 16 19  2  0     0  0
 17  2  1  0     0  0
 18 17  1  0     0  0
 19 23  1  0     0  0
 20 22  2  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23 18  2  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
 14  7  1  0     0  0
 16 20  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.76442105666987

><pIC50 value against TTDR01167>
6.76442105666987

$$$$

  CDK    9/16/09,9:45

 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.1245  -14.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938  -15.8158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864  -15.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984  -14.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4547  -14.4832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0093  -15.0993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848  -14.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652  -14.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517  -14.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573  -13.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766  -13.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919  -13.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292  -16.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391  -17.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7752  -17.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894  -18.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666  -18.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323  -17.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201  -17.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095  -14.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262  -13.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036  -14.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186  -14.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316  -14.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467  -14.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597  -14.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747  -14.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878  -14.3837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765  -15.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027  -14.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381  -14.8105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  1  0  0  0  0 
  2 13  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  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  1 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1 21  2  0  0  0  0 
  3  4  2  0  0  0  0 
 20 22  1  0  0  0  0 
  4  5  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
  6  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
  7  8  2  0  0  0  0 
 25 26  1  0  0  0  0 
  8  9  1  0  0  0  0 
 26 27  1  0  0  0  0 
  9 10  2  0  0  0  0 
 27 28  1  0  0  0  0 
 10 11  1  0  0  0  0 
 27 29  2  0  0  0  0 
 11 12  2  0  0  0  0 
 28 30  1  0  0  0  0 
 12  7  1  0  0  0  0 
  9 31  1  0  0  0  0 
 31  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.83863199776503

><pIC50 value against TTDR01167>
8.50863830616573

$$$$

          11280715422D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
   -1.4083   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750    0.4083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7333    0.3708    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.4083   -0.9250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000   -0.8875    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.1833    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250    2.5833    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  4  1  0     0  0
  8  7  2  0     0  0
  9 13  1  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13 15  1  0     0  0
 14 12  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 14  1  0     0  0
 18 10  2  0     0  0
 19 11  2  0     0  0
  6  5  2  0     0  0
 19 18  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.46852108295774

><pIC50 value against TTDR01167>
6.46852108295774

$$$$

  CDK    9/16/09,9:55

 17 18  0  0  0  0  0  0  0  0999 V2000
   14.0026   -9.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7858  -10.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4759  -11.1677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1193  -10.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8266   -9.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0660  -11.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3545  -10.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0597  -11.9490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6365  -10.2903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7703   -9.9929    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9427  -11.4209    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8293  -11.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9197  -11.8809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7218  -12.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1320  -11.3416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5835  -10.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0572  -12.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0 
  7  9  1  0  0  0  0 
  4  5  2  0  0  0  0 
  7 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  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 12  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.11918640771921

><pIC50 value against TTDR01167>
6.18708664335714

$$$$

  SciTegic02211115552D

 26 26  0  0  0  0            999 V2000
   19.1083  -19.3125    0.0000 N   0  0
   19.8228  -18.9000    0.0000 C   0  0  1  0  0  0
   20.5373  -19.3125    0.0000 C   0  0
   18.3939  -18.9000    0.0000 C   0  0
   17.6794  -19.3125    0.0000 O   0  0
   18.3939  -18.0750    0.0000 O   0  0
   16.9649  -18.9000    0.0000 C   0  0
   16.2504  -19.3125    0.0000 C   0  0
   19.8228  -18.0750    0.0000 C   0  0
   20.5373  -17.6625    0.0000 N   0  0
   19.1083  -17.6625    0.0000 O   0  0
   20.5373  -16.8375    0.0000 C   0  0
   21.1985  -16.3514    0.0000 C   0  0
   20.9435  -15.5668    0.0000 C   0  0
   20.1185  -15.5668    0.0000 C   0  0
   19.8637  -16.3515    0.0000 C   0  0
   21.2517  -18.9000    0.0000 C   0  0
   21.9662  -19.3125    0.0000 C   0  0
   22.6807  -18.9000    0.0000 C   0  0
   23.3952  -19.3125    0.0000 C   0  0
   24.1096  -18.9000    0.0000 C   0  0
   24.8241  -19.3125    0.0000 N   0  0
   16.9649  -18.0750    0.0000 C   0  0
   16.2458  -18.4833    0.0000 C   0  0
   24.1096  -18.0750    0.0000 O   0  0
   25.5386  -18.9000    0.0000 O   0  0
  5  7  1  0
  1  4  1  0
  7  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
  3 17  1  0
  2  9  1  6
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
  9 11  2  0
 21 22  1  0
  4  6  2  0
  7 23  1  0
 10 12  1  0
  7 24  1  0
 12 13  1  0
 21 25  2  0
  1  2  1  0
 22 26  1  0
M  END

><pIC50 value against TTDS00095>
5.84771165561694

><pIC50 value against TTDR01167>
7.58502665202918

$$$$

  CDK    9/16/09,9:47

 25 26  0  0  0  0  0  0  0  0999 V2000
   11.1864  -17.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8993  -17.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6153  -17.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8962  -16.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3282  -17.0482    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0442  -17.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7571  -17.0428    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0473  -18.2830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4732  -17.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4763  -18.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4336  -17.1396    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8838  -17.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2991  -18.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1053  -18.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1667  -17.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1658  -16.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4526  -17.7549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7377  -17.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0237  -17.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3104  -17.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969  -17.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973  -18.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3172  -18.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0278  -18.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7369  -16.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14  1  2  0  0  0  0 
  2  4  2  0  0  0  0 
 12 15  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
  7  9  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  1 11  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 25  1  6  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.30364361126667

><pIC50 value against TTDR01167>
6.86966623150499

$$$$

  CDK    9/16/09,9:47

 25 26  0  0  0  0  0  0  0  0999 V2000
   21.1569  -16.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1557  -17.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8706  -17.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5870  -17.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5841  -16.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8688  -16.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2971  -16.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0131  -16.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2939  -15.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7260  -16.2049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.4420  -16.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1549  -16.1995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.4451  -17.4397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.8709  -16.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5839  -16.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4423  -16.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4421  -15.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7280  -16.6295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7282  -17.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0138  -17.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3007  -17.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5868  -17.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5866  -18.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3062  -19.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0171  -18.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.17263072694618

><pIC50 value against TTDR01167>
6.70996538863748

$$$$

  SciTegic10121214052D

 50 53  0  0  1  0            999 V2000
    1.4988    0.0083    0.0000 N   0  0
    4.3510    0.0332    0.0000 C   0  0
    5.5094   -0.6394    0.0000 N   0  0
    0.7765   -2.8564    0.0000 C   0  0
    2.9187   -1.5984    0.0000 N   0  0
    2.1839    0.4193    0.0000 C   0  0
    1.4988   -2.3914    0.0000 N   0  0
    0.0623   -1.6192    0.0000 N   0  0
    4.6874   -0.7266    0.0000 C   0  0
    0.0540   -0.0125    0.0000 C   0  0
    2.9187   -2.4537    0.0000 C   0  0
    0.7598    0.4110    0.0000 C   0  0  2  0  0  0
    2.9062    0.0125    0.0000 C   0  0  2  0  0  0
    5.6713    0.1744    0.0000 C   0  0
    4.9614    0.5812    0.0000 C   0  0
    0.0623   -2.4537    0.0000 C   0  0  2  0  0  0
    0.0540   -0.8138    0.0000 C   0  0
    3.6287    0.4317    0.0000 C   0  0
    2.2088   -2.8564    0.0000 C   0  0  2  0  0  0
    0.7765   -3.6785    0.0000 O   0  0
   -0.6684    0.3944    0.0000 O   0  0
    5.7585   -4.0853    0.0000 C   0  0
    2.1839    1.2538    0.0000 O   0  0
    3.6287   -2.8564    0.0000 O   0  0
    5.7585   -4.8867    0.0000 O   0  0
    6.0575   -1.2497    0.0000 O   0  0
    0.7598    1.2331    0.0000 C   0  0  2  0  0  0
   -0.6477   -1.1999    0.0000 C   0  0
    6.4518   -3.6785    0.0000 O   0  0
    6.3938    0.5812    0.0000 C   0  0
    4.9614    1.4033    0.0000 C   0  0
   -0.6477   -2.8564    0.0000 C   0  0
    2.2046   -3.6785    0.0000 C   0  0
    5.0610   -3.6785    0.0000 C   0  0
    0.0374    1.6316    0.0000 C   0  0
    1.4614    1.6523    0.0000 C   0  0
    6.0450   -2.0843    0.0000 C   0  0
    4.3510   -4.1020    0.0000 C   0  0
    2.9187   -4.1020    0.0000 C   0  0
   -1.3659   -1.6192    0.0000 C   0  0
    3.6287   -3.6785    0.0000 C   0  0
    5.6713    1.8267    0.0000 C   0  0
    6.3938    1.4157    0.0000 C   0  0
    0.0291    2.4620    0.0000 C   0  0
   -1.3659   -2.4537    0.0000 C   0  0
    1.4429    0.8736    0.0000 H   0  0
    2.9614    0.8357    0.0000 H   0  0
    0.0633   -3.2787    0.0000 H   0  0
    2.8956   -3.3135    0.0000 H   0  0
    0.7456    2.0580    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22 34  1  0
 23  6  2  0
 24 11  2  0
 25 22  2  0
 26  3  1  0
 12 27  1  6
 28  8  1  0
 29 22  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 38  1  0
 35 27  1  0
 27 36  1  6
 37 26  1  0
 38 41  1  0
 39 33  1  0
 40 28  1  0
 41 39  1  0
 42 31  1  0
 43 42  2  0
 44 35  1  0
 45 40  1  0
 14  3  1  0
  4  7  1  0
 32 45  1  0
 43 30  1  0
 12 46  1  1
 13 47  1  1
 16 48  1  6
 19 49  1  1
 27 50  1  1
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDR01167>
7.82390874094432

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    4.3979    0.4182    0.0000 C   0  0
    2.9610    0.3976    0.0000 C   0  0  1  0  0  0
    0.1036    0.3685    0.0000 C   0  0
    0.1160   -0.4597    0.0000 N   0  0
    2.9734   -0.4266    0.0000 N   0  0
    1.5323    0.3851    0.0000 N   0  0
    2.2404    0.8034    0.0000 C   0  0
    3.6649    0.8200    0.0000 C   0  0
    4.4891   -0.4017    0.0000 C   0  0
    5.2966   -0.5632    0.0000 N   0  0
    0.8241   -1.7020    0.0000 C   0  0
    0.8075    0.7827    0.0000 C   0  0  1  0  0  0
    5.1433    0.7578    0.0000 C   0  0
    1.5447   -1.2838    0.0000 N   0  0
    2.9692   -1.2548    0.0000 C   0  0
    0.1160   -1.2838    0.0000 C   0  0  1  0  0  0
    5.7066    0.1615    0.0000 C   0  0
    2.2404   -1.6441    0.0000 C   0  0  2  0  0  0
   -0.6170    0.7661    0.0000 O   0  0
    2.2362    1.6275    0.0000 O   0  0
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    5.7935   -3.7561    0.0000 O   0  0
   -0.6046   -0.0497    0.0000 C   0  0
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    5.6527   -1.3169    0.0000 C   0  0
    5.3960    1.5405    0.0000 C   0  0
    6.5017    0.3313    0.0000 C   0  0
   -0.6046   -1.7020    0.0000 C   0  0
    2.2362   -2.4723    0.0000 C   0  0
    6.5265   -2.5220    0.0000 C   0  0
    5.0936   -2.5095    0.0000 C   0  0
    0.0870    2.0126    0.0000 C   0  0
    1.5157    2.0375    0.0000 C   0  0
    6.4644   -1.3914    0.0000 C   0  0
    2.9361   -2.8947    0.0000 C   0  0
   -1.3127   -0.4597    0.0000 C   0  0
    4.3772   -2.9113    0.0000 C   0  0
    3.6649   -2.4889    0.0000 C   0  0
    6.1911    1.7269    0.0000 C   0  0
    6.7501    1.1181    0.0000 C   0  0
    7.2429   -2.9485    0.0000 C   0  0
   -1.3127   -1.2838    0.0000 C   0  0
    0.0663    2.8450    0.0000 C   0  0
    6.8247   -2.1410    0.0000 C   0  0
    3.8817    0.4694    0.0000 H   0  0
    1.3613    1.4631    0.0000 H   0  0
   -0.1231   -2.1535    0.0000 H   0  0
    2.7987   -2.3666    0.0000 H   0  0
    0.8191    2.4857    0.0000 H   0  0
  2  8  1  1
  3 12  1  0
  4  3  1  0
  5  2  1  0
  6  7  1  0
  7  2  1  0
  8  1  1  0
  9  1  2  0
 10  9  1  0
 11 14  1  0
 12  6  1  0
 13  1  1  0
 14 18  1  0
 15  5  1  0
 16  4  1  0
 17 13  2  0
 18 15  1  0
 19  3  2  0
 20  7  2  0
 21 11  2  0
 22  8  2  0
 23 15  2  0
 12 24  1  6
 25 27  2  0
 26  4  1  0
 27 34  1  0
 28 10  1  0
 29 13  1  0
 30 17  1  0
 16 31  1  1
 18 32  1  6
 33 27  1  0
 34 40  1  0
 35 24  1  0
 24 36  1  6
 37 28  1  0
 38 32  1  0
 39 26  1  0
 40 41  1  0
 41 38  1  0
 42 29  2  0
 43 42  1  0
 44 33  1  0
 45 39  1  0
 46 35  1  0
 47 37  1  0
 10 17  1  0
 30 43  2  0
 11 16  1  0
 45 31  1  0
  2 48  1  6
 12 49  1  1
 16 50  1  6
 18 51  1  1
 24 52  1  1
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDR01167>
7.82390874094432

$$$$

  SciTegic04151115542D

 33 35  0  0  0  0            999 V2000
   -3.8723  -12.4375    0.0000 C   0  0
   -3.8734  -13.2648    0.0000 C   0  0
   -3.1586  -13.6777    0.0000 C   0  0
   -2.4422  -13.2644    0.0000 C   0  0
   -2.4450  -12.4338    0.0000 C   0  0
   -3.1604  -12.0247    0.0000 C   0  0
   -4.5868  -12.0251    0.0000 O   0  0
   -4.5870  -11.2001    0.0000 C   0  0
   -1.7321  -12.0186    0.0000 C   0  0
   -1.0161  -12.4284    0.0000 C   0  0
   -1.0130  -13.2534    0.0000 C   0  0
   -0.2970  -13.6632    0.0000 O   0  0
   -3.1588  -14.5027    0.0000 C   0  0
   -2.4444  -14.9154    0.0000 O   0  0
   -2.4446  -15.7404    0.0000 C   0  0
   -3.1596  -16.1484    0.0000 C   0  0
   -3.1602  -16.9726    0.0000 C   0  0
   -2.4453  -17.3861    0.0000 C   0  0
   -1.7283  -16.9693    0.0000 C   0  0
   -1.7313  -16.1465    0.0000 C   0  0
   -1.0188  -15.7305    0.0000 N   0  0
   -1.0228  -14.9055    0.0000 C   0  0
   -0.3104  -14.4896    0.0000 C   0  0
   -1.7393  -14.4965    0.0000 O   0  0
    0.4017  -14.9061    0.0000 C   0  0
    1.1186  -14.4977    0.0000 C   0  0
    1.8307  -14.9143    0.0000 C   0  0
    2.5475  -14.5059    0.0000 C   0  0
    3.2596  -14.9224    0.0000 C   0  0
    3.9764  -14.5140    0.0000 C   0  0
    4.6885  -14.9305    0.0000 N   0  0
    3.9811  -13.6890    0.0000 O   0  0
    5.4053  -14.5221    0.0000 O   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  5  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 23 25  1  0
 12 23  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
  3 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  2  0
  3  4  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00095>
7.51286162452281

><pIC50 value against TTDR01167>
8.70553377383841

$$$$

  SciTegic01161211252D

 22 24  0  0  0  0            999 V2000
   -0.2348    1.5584    0.0000 C   0  0
   -0.2359    0.7310    0.0000 C   0  0
    0.4789    0.3181    0.0000 C   0  0
    0.4771    1.9711    0.0000 C   0  0
    1.9838    1.8206    0.0000 N   0  0
    1.1925    1.5620    0.0000 C   0  0
    1.1950    0.7289    0.0000 C   0  0
    1.9889    0.4752    0.0000 N   0  0
    2.4742    1.1524    0.0000 C   0  0
    3.2992    1.1571    0.0000 C   0  0
    3.7140    0.4441    0.0000 C   0  0
    4.5382    0.4484    0.0000 C   0  0
    4.9474    1.1658    0.0000 C   0  0
    4.5265    1.8802    0.0000 C   0  0
    3.7036    1.8724    0.0000 C   0  0
    4.9324    2.5985    0.0000 C   0  0
    5.7573    2.6061    0.0000 C   0  0
    6.1632    3.3243    0.0000 C   0  0
    6.9882    3.3319    0.0000 N   0  0
    5.7442    4.0400    0.0000 O   0  0
    7.4073    2.6213    0.0000 O   0  0
    2.2483   -0.3080    0.0000 C   0  0
  6  7  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  7  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  6  4  2  0
 14 16  1  0
  5  6  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  2  0
 18 20  2  0
  4  1  1  0
 19 21  1  0
  9 10  1  0
  8 22  1  0
M  END

><pIC50 value against TTDS00095>
6.92081875395237

><pIC50 value against TTDR01167>
7.10237290870956

$$$$

          11280715452D 1   1.00000     0.00000     0

 44 46  0     1  0            999 V2000
   -3.1583    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708    0.6833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3375   -0.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3458    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458   -0.3292    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1458   -0.5667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9833    0.6833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1458   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167    1.2000    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.1833    1.4833    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3208   -1.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5542    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583    0.4958    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.8083    1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9083    2.1708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6458   -1.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4417   -0.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8208   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    2.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042    0.9083    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5542    0.3708    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0792    1.6083    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.8208   -0.8042    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.7833    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    1.3458    0.0000 S   0  0  0  0  0  0           0  0  0
    0.4167   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5000    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5708   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2458   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4 11  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10 13  1  0     0  0
 11  2  1  0     0  0
 12  8  1  0     0  0
 13 28  1  0     0  0
 14  7  1  0     0  0
 15  1  2  0     0  0
 16  4  2  0     0  0
 17  8  2  0     0  0
 18  9  2  0     0  0
 12 19  1  6     0  0
 20 13  2  0     0  0
 21 10  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
  5 24  1  1     0  0
 25  2  1  0     0  0
 26 19  1  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 38  1  0     0  0
 30 26  2  0     0  0
 31 26  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 11 34  1  6     0  0
 35 27  1  0     0  0
 36 25  1  0     0  0
 14 37  1  1     0  0
 38 43  1  0     0  0
 39 24  1  0     0  0
 40 24  1  0     0  0
 41 35  1  0     0  0
 42 37  1  0     0  0
 43 42  1  0     0  0
 44 39  1  0     0  0
 34 36  1  0     0  0
 14  9  1  0     0  0
 33 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.39794000867204

><pIC50 value against TTDR01167>
6.74472749489669

$$$$

  CDK    9/16/09,10:8

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.7033  -26.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1324  -26.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8469  -25.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4178  -25.9377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1324  -27.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5613  -26.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2758  -25.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9902  -26.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7048  -25.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4586  -26.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0106  -25.6551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5980  -24.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7911  -25.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9336  -24.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7541  -24.1005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4486  -23.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0896  -23.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9899  -25.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2758  -26.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754  -27.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9949  -27.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7060  -27.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5636  -27.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8482  -27.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1348  -27.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1354  -28.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8555  -28.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5660  -28.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0  0  0  0 
  7  8  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2  5  2  0  0  0  0 
 14 16  2  0  0  0  0 
  8  9  1  0  0  0  0 
 15 17  1  0  0  0  0 
  4  1  1  0  0  0  0 
  1 18  2  0  0  0  0 
  9 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  3  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  4  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22  1  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  1  0  0  0  0 
 12 13  1  0  0  0  0 
 25 26  2  0  0  0  0 
 13  9  2  0  0  0  0 
 26 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
 20 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.05305672930217

><pIC50 value against TTDR01167>
6.05305672930217

$$$$

  CDK    9/16/09,9:57

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.0195   -7.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7862   -8.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4868   -8.6942    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1532   -8.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8643   -7.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8625   -8.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626   -9.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5769   -8.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2875   -7.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9934   -8.8829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1597   -7.4590    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0667   -8.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3554   -8.2112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0603   -9.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6378   -8.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9265   -8.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9330   -7.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274   -6.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044   -7.3633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081   -8.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2138   -8.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6314   -9.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2 12  1  0  0  0  0 
  4  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
  6  7  2  0  0  0  0 
 13 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
  3  4  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 
  4  5  2  0  0  0  0 
 19 20  1  0  0  0  0 
  8 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 15 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.79588001734407

><pIC50 value against TTDR01167>
6.58502665202918

$$$$

  CDK    9/16/09,9:55

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.3404    3.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8137    1.8894    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4568    2.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4042    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929    2.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3978    1.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750    2.7667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1085    3.0640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2811    1.6364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1667    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1664    1.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8813    2.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8808    0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8805   -0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5954    1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1631   -0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1625   -1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8774   -1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5944   -1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5914   -0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4 12  1  0  0  0  0 
  2  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 13 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 16  1  1  0  0  0 
  6  8  2  0  0  0  0 
 15 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 16 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 16  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.30102999566398

><pIC50 value against TTDR01167>
6.82390874094432

$$$$

  SciTegic04151115542D

 39 43  0  0  0  0            999 V2000
   -2.0806   -6.1333    0.0000 C   0  0
   -2.0818   -6.9607    0.0000 C   0  0
   -1.3669   -7.3735    0.0000 C   0  0
   -1.3687   -5.7205    0.0000 C   0  0
   -0.6534   -6.1297    0.0000 C   0  0
   -0.6526   -6.9565    0.0000 C   0  0
    0.0627   -7.3675    0.0000 N   0  0
    0.7777   -6.9527    0.0000 C   0  0
    0.7730   -6.1227    0.0000 N   0  0
    0.0571   -5.7155    0.0000 C   0  0
    0.0527   -4.8905    0.0000 N   0  0
    0.7650   -4.4742    0.0000 C   0  0
    1.4770   -4.8864    0.0000 C   0  0
    2.1888   -4.4708    0.0000 C   0  0
    2.1849   -3.6449    0.0000 C   0  0
    1.4632   -3.2364    0.0000 C   0  0
    0.7544   -3.6543    0.0000 C   0  0
    2.9052   -4.8798    0.0000 Cl  0  0
    2.8966   -3.2277    0.0000 O   0  0
    3.6138   -3.6354    0.0000 C   0  0
    4.3255   -3.2182    0.0000 C   0  0
    5.0407   -3.6286    0.0000 C   0  0
    5.7519   -3.2120    0.0000 C   0  0
    5.7469   -2.3862    0.0000 C   0  0
    5.0247   -1.9786    0.0000 C   0  0
    4.3164   -2.3975    0.0000 C   0  0
    6.4689   -3.6201    0.0000 F   0  0
   -2.7931   -5.7211    0.0000 C   0  0
   -2.7919   -4.8950    0.0000 C   0  0
   -3.5057   -4.4828    0.0000 C   0  0
   -4.2210   -4.8955    0.0000 C   0  0
   -4.2182   -5.7248    0.0000 C   0  0
   -3.5038   -6.1333    0.0000 C   0  0
   -4.9361   -4.4841    0.0000 C   0  0
   -4.9374   -3.6591    0.0000 C   0  0
   -5.6525   -3.2477    0.0000 C   0  0
   -5.6538   -2.4227    0.0000 O   0  0
   -6.3670   -3.6614    0.0000 N   0  0
   -7.0852   -3.2500    0.0000 O   0  0
  8  9  1  0
 15 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
  5  6  1  0
 23 27  1  0
 12 13  2  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
 14 15  2  0
 31 32  1  0
  1  2  2  0
 32 33  2  0
 33 28  1  0
  1 28  1  0
 15 16  1  0
 31 34  1  0
  7  8  2  0
 34 35  2  0
 16 17  2  0
 35 36  1  0
 17 12  1  0
 36 37  2  0
  5  4  2  0
 36 38  1  0
 14 18  1  0
 38 39  1  0
M  END

><pIC50 value against TTDS00095>
6.18708664335714

><pIC50 value against TTDR01167>
6.63827216398241

$$$$

          11280715302D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    5.6125    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625    0.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9750    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792    1.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0667   -0.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3292    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -1.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 11  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13  9  2  0     0  0
 14  8  1  0     0  0
 15  7  1  0     0  0
 16 10  1  0     0  0
 17 16  2  0     0  0
 18 16  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21 19  1  0     0  0
 14 12  2  0     0  0
 20 21  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.60205999132796

><pIC50 value against TTDR01167>
5.60205999132796

$$$$

  CDK    9/16/09,10:4

 35 37  0  0  0  0  0  0  0  0999 V2000
    5.5479   -5.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574   -4.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744   -5.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508   -3.9489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811   -6.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850   -4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4066   -5.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1171   -4.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8342   -5.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5448   -4.7448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2618   -5.1498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9716   -5.5648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6759   -4.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8589   -5.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659   -4.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440   -3.8981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926   -4.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862   -4.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559   -3.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634   -4.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326   -3.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080   -3.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -5.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2705   -6.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2770   -7.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535   -6.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620   -7.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685   -8.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -8.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -9.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797  -10.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928   -9.7214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828   -8.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  3  5  1  6  0  0  0 
 18 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  3  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 18 20  1  0  0  0  0 
 11 13  2  0  0  0  0 
  5 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 14  2  0  0  0  0 
 26 28  2  0  0  0  0 
  2  4  2  0  0  0  0 
 27 29  1  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 29 30  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 16 19  1  0  0  0  0 
 32 33  2  0  0  0  0 
 18 17  1  0  0  0  0 
 33 34  1  0  0  0  0 
 17 15  2  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.82390874094432

><pIC50 value against TTDR01167>
6.22184874961636

$$$$

  CDK    9/16/09,9:45

 31 33  0  0  0  0  0  0  0  0999 V2000
   -5.2450  -29.3567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511  -29.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251  -28.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025  -28.0230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7110  -28.6767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118  -27.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005  -28.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841  -27.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823  -27.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030  -26.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119  -27.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660  -26.6529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499  -27.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335  -26.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500  -27.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827  -27.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991  -26.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153  -27.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271  -26.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433  -27.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595  -26.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758  -27.0695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598  -25.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5921  -26.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4314  -27.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623  -26.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636  -26.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4949  -26.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237  -25.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264  -25.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917  -25.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 14 16  1  0  0  0  0 
  3  4  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  1  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  3  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
  4 25  1  0  0  0  0 
  9 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  6  7  2  0  0  0  0 
 28 29  2  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.16557929631847

><pIC50 value against TTDR01167>
8.50863830616573

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
   -0.2083    0.3708    0.0000 C   0  0
   -0.1958   -0.4542    0.0000 N   0  0
    1.2167    0.3833    0.0000 N   0  0
    4.0792    0.4208    0.0000 C   0  0
    4.9792   -0.5667    0.0000 N   0  0
    0.5125   -1.6917    0.0000 C   0  0
    0.4917    0.7833    0.0000 C   0  0  1  0  0  0
    2.6625   -0.4292    0.0000 N   0  0
    1.9292    0.8083    0.0000 C   0  0
    1.2375   -1.2792    0.0000 N   0  0
    4.1750   -0.4042    0.0000 C   0  0
    2.6542   -1.2542    0.0000 C   0  0
   -0.1958   -1.2792    0.0000 C   0  0  1  0  0  0
    2.6417    0.3958    0.0000 C   0  0  2  0  0  0
    4.8292    0.7583    0.0000 C   0  0
    5.3917    0.1583    0.0000 C   0  0
    3.3500    0.8208    0.0000 C   0  0
    1.9292   -1.6417    0.0000 C   0  0  2  0  0  0
   -0.9333    0.7708    0.0000 O   0  0
    0.5125   -2.5167    0.0000 O   0  0
    1.9250    1.6333    0.0000 O   0  0
    3.3500   -1.6667    0.0000 O   0  0
    0.4917    1.6083    0.0000 C   0  0  2  0  0  0
    5.4792   -3.7542    0.0000 O   0  0
   -0.9125   -0.0417    0.0000 C   0  0
    5.4917   -2.9292    0.0000 C   0  0
    5.3375   -1.4792    0.0000 C   0  0
    6.8667   -0.9667    0.0000 N   0  0
    6.1875    0.3333    0.0000 C   0  0
    5.0792    1.5458    0.0000 C   0  0
   -0.9125   -1.6917    0.0000 C   0  0
    1.9250   -2.4667    0.0000 C   0  0
    6.1500   -1.5542    0.0000 C   0  0
    6.2167   -2.5167    0.0000 C   0  0
    4.7750   -2.5042    0.0000 C   0  0
   -0.2250    2.0208    0.0000 C   0  0
    1.2000    2.0333    0.0000 C   0  0
    2.6292   -2.8917    0.0000 C   0  0
   -1.6250   -0.4542    0.0000 C   0  0
    4.0667   -2.9167    0.0000 C   0  0
    3.3500   -2.4917    0.0000 C   0  0
    6.4375    1.1208    0.0000 C   0  0
    5.8750    1.7208    0.0000 C   0  0
    6.9250   -2.9417    0.0000 C   0  0
   -1.6250   -1.2792    0.0000 C   0  0
   -0.2458    2.8458    0.0000 C   0  0
   -0.2237    1.4289    0.0000 H   0  0
   -0.4124   -2.1486    0.0000 H   0  0
    2.6716    1.2362    0.0000 H   0  0
    2.4948   -2.3630    0.0000 H   0  0
    0.4131    2.4684    0.0000 H   0  0
  2  1  1  0
  3  7  1  0
  4 17  1  0
  5 11  1  0
  6 13  1  0
  7  1  1  0
  8 14  1  0
  9  3  1  0
 10  6  1  0
 11  4  2  0
 12  8  1  0
 13  2  1  0
 14  9  1  0
 15  4  1  0
 16 15  2  0
 14 17  1  6
 18 10  1  0
 19  1  2  0
 20  6  2  0
 21  9  2  0
 22 12  2  0
  7 23  1  6
 24 26  2  0
 25  2  1  0
 26 35  1  0
 27  5  1  0
 28 33  1  0
 29 16  1  0
 30 15  1  0
 13 31  1  1
 18 32  1  6
 33 27  1  0
 34 26  1  0
 35 40  1  0
 36 23  1  0
 23 37  1  6
 38 32  1  0
 39 25  1  0
 40 41  1  0
 41 38  1  0
 42 43  1  0
 43 30  2  0
 44 34  1  0
 45 39  1  0
 46 36  1  0
 31 45  1  0
 12 18  1  0
  5 16  1  0
 29 42  2  0
  7 47  1  1
 13 48  1  6
 14 49  1  1
 18 50  1  1
 23 51  1  1
M  END

><pIC50 value against TTDS00095>
8.88605664769316

><pIC50 value against TTDR01167>
8.88605664769316

$$$$

  CDK    9/16/09,10:8

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.5896    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4458    1.8918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6287    1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2675    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8614    3.0919    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2411    1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6795    0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2924   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4671   -0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303    0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4199    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0186    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7331    3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3040    3.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0186    1.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4475    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1620    3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8765    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5911    3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3055    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0200    3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7344    2.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0200    3.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4489    3.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7296   -1.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0 
  6  7  2  0  0  0  0 
 12 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 13 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  3  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
 14  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  8 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.39794000867204

><pIC50 value against TTDR01167>
8.52287874528034

$$$$

          11280715162D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    7.3792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3875   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9500   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 16  1  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10 21  2  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 15  1  0     0  0
 15  9  1  0     0  0
 16 17  1  0     0  0
 17 19  2  0     0  0
 18 12  2  0     0  0
 19 13  1  0     0  0
 20 11  1  0     0  0
 21 14  1  0     0  0
 22  4  2  0     0  0
 23 26  2  0     0  0
 24 11  2  0     0  0
 25 14  2  0     0  0
 26 25  1  0     0  0
 27 22  1  0     0  0
 28 27  2  0     0  0
 17 18  1  0     0  0
 28 24  1  0     0  0
 10 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.65757731917779

><pIC50 value against TTDR01167>
5.65757731917779

$$$$

  CDK    9/16/09,9:49

 28 29  0  0  0  0  0  0  0  0999 V2000
   13.1628  -19.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6461  -20.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4320  -20.3574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4318  -19.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6461  -19.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3400  -19.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9262  -19.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1014  -19.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6894  -19.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1042  -20.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9276  -20.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1363  -19.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8622  -19.4928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5669  -19.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927  -19.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9975  -19.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7233  -19.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4280  -18.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1152  -18.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1497  -19.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8544  -18.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5803  -19.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8332  -18.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6015  -20.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8639  -19.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4526  -19.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6312  -19.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8628  -18.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  1  0  0  0  0 
  5  1  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  1  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
  9 25  1  0  0  0  0 
  4 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.19044028536473

><pIC50 value against TTDR01167>
8.16685288808721

$$$$

  CDK    9/16/09,9:47

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.3527  -13.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3516  -14.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0664  -14.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7828  -14.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7800  -13.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0646  -12.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4929  -12.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2089  -13.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4898  -12.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9218  -12.8924    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6378  -13.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3508  -12.8870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6409  -14.1272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0668  -13.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7797  -12.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6382  -12.9043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9238  -13.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092  -12.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240  -14.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127  -12.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990  -11.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836  -12.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865  -12.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5008  -13.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  2  0  0  0  0 
  8 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.41116827440579

><pIC50 value against TTDR01167>
7.42021640338319

$$$$

          01230816042D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
   10.0902  -13.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0891  -14.2898    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8039  -14.7027    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5203  -14.2894    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5175  -13.4588    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8021  -13.0497    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2304  -13.0436    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9464  -13.4534    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6593  -13.0383    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9495  -14.2784    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3753  -13.4481    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0883  -13.0329    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8043  -13.4427    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5172  -13.0275    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2332  -13.4373    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9461  -13.0221    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6621  -13.4319    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9430  -12.1971    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6652  -14.2569    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3743  -14.7018    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6618  -14.2873    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9475  -14.6985    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9464  -15.5244    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6655  -15.9373    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3769  -15.5237    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0926  -15.9339    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0952  -16.7589    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8110  -17.1692    0.0000 C   0  0  1  0  0  0           0  0  0
    9.3820  -17.1737    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8135  -17.9942    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5242  -16.7545    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2399  -17.1647    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5499  -17.4371    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9960  -16.8257    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1397  -18.1529    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3348  -17.9830    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7872  -18.5944    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0434  -19.3759    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8522  -19.5425    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3962  -18.9298    0.0000 C   0  0  0  0  0  0           0  0  0
  2 20  1  0     0  0
  8 10  2  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 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  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 25 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  1  0     0  0
 27 29  2  0     0  0
  5  7  1  0     0  0
 28 30  1  6     0  0
 14 15  1  0     0  0
 28 31  1  0     0  0
  3  4  2  0     0  0
 31 32  1  0     0  0
 33 34  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 32 36  1  0     0  0
 35 33  1  0     0  0
 34 32  2  0     0  0
 16 17  1  0     0  0
 35 36  2  0     0  0
 16 18  2  0     0  0
 36 37  1  0     0  0
  8  9  1  0     0  0
 37 38  2  0     0  0
 17 19  1  0     0  0
 38 39  1  0     0  0
  4  5  1  0     0  0
 39 40  2  0     0  0
 40 35  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.57348873863543

><pIC50 value against TTDR01167>
8.26760624017703

$$$$

  SciTegic01161211252D

 23 24  0  0  0  0            999 V2000
    8.8897    1.6413    0.0000 S   0  0
    9.5338    2.1558    0.0000 C   0  0
    9.2460    2.9290    0.0000 C   0  0
    8.4192    2.8919    0.0000 C   0  0
    8.2032    2.0966    0.0000 C   0  0
   10.2469    1.7409    0.0000 C   0  0
   10.2441    0.9159    0.0000 O   0  0
   10.9627    2.1511    0.0000 C   0  0
   11.6758    1.7362    0.0000 F   0  0
   10.9654    2.9761    0.0000 F   0  0
   11.6370    2.6310    0.0000 F   0  0
    7.4301    1.8090    0.0000 C   0  0
    6.7411    2.2628    0.0000 O   0  0
    6.0966    1.7478    0.0000 N   0  0
    6.3872    0.9756    0.0000 C   0  0
    7.2113    1.0136    0.0000 N   0  0
    5.9334    0.2867    0.0000 C   0  0
    5.1098    0.3352    0.0000 S   0  0
    4.6561   -0.3538    0.0000 C   0  0
    4.3917    0.7500    0.0000 O   0  0
    5.3208    1.1375    0.0000 O   0  0
    3.8325   -0.3053    0.0000 C   0  0
    3.3787   -0.9943    0.0000 C   0  0
 12 13  1  0
  1  2  1  0
  2  6  1  0
  6  7  2  0
  2  3  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
  5 12  1  0
  6  8  1  0
 15 17  1  0
  3  4  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  2  0
 18 20  2  0
  8 10  1  0
 18 21  2  0
  5  1  1  0
 19 22  1  0
  8 11  1  0
 22 23  1  0
M  END

><pIC50 value against TTDS00095>
5.65757731917779

><pIC50 value against TTDR01167>
6.61978875828839

$$$$

  CDK    9/16/09,9:49

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.4592    2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    1.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867    1.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    2.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814    2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    2.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    2.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310    2.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124    1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828    2.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    2.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    2.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    2.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020    2.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    2.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    3.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486    1.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  1  2  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  6  7  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  5  1  2  0  0  0  0 
 19 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.90657831483776

><pIC50 value against TTDR01167>
7.30539480106643

$$$$

  SciTegic01161211252D

 27 30  0  0  0  0            999 V2000
   13.8854   -9.1662    0.0000 N   0  0
   11.6611   -8.0833    0.0000 C   0  0
   11.6599   -8.9107    0.0000 C   0  0
   12.3747   -9.3235    0.0000 C   0  0
   12.3729   -7.6705    0.0000 C   0  0
   13.8796   -7.8210    0.0000 N   0  0
   13.0883   -8.0797    0.0000 C   0  0
   13.0909   -8.9128    0.0000 C   0  0
   14.3700   -8.4892    0.0000 C   0  0
   15.1950   -8.4846    0.0000 C   0  0
   15.6098   -9.1976    0.0000 C   0  0
   16.4340   -9.1932    0.0000 C   0  0
   16.8433   -8.4759    0.0000 C   0  0
   16.4223   -7.7614    0.0000 C   0  0
   15.5994   -7.7693    0.0000 C   0  0
   16.8282   -7.0432    0.0000 C   0  0
   17.6532   -7.0356    0.0000 C   0  0
   18.0591   -6.3174    0.0000 C   0  0
   18.8840   -6.3098    0.0000 N   0  0
   17.6400   -5.6067    0.0000 O   0  0
   19.3031   -7.0204    0.0000 O   0  0
   14.2812   -9.8900    0.0000 C   0  0  1  0  0  0
   13.8535  -10.5934    0.0000 C   0  0
   14.2459  -11.3150    0.0000 C   0  0
   15.0709  -11.3384    0.0000 C   0  0
   15.5020  -10.6339    0.0000 N   0  0
   15.1081   -9.9060    0.0000 C   0  0
 12 13  2  0
  3  4  1  0
 13 14  1  0
  4  8  2  0
 14 15  2  0
 15 10  1  0
  2  3  2  0
 14 16  1  0
  6  7  1  0
 16 17  2  0
  8  1  1  0
 17 18  1  0
  1  9  1  0
 18 19  1  0
  9  6  2  0
 18 20  2  0
  7  5  2  0
 19 21  1  0
  9 10  1  0
 22  1  1  6
 22 23  1  0
  5  2  1  0
 10 11  2  0
  7  8  1  0
 11 12  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END

><pIC50 value against TTDS00095>
7.92081875395237

><pIC50 value against TTDR01167>
7.60205999132796

$$$$
