
          11280715082D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   -1.7833    3.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333    3.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458    4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0958    3.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208    4.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2250    3.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8125    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8708    4.0667    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.5083    2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208    3.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5583    3.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3333    2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    0.3333    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  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  6  1  0     0  0
  9  6  2  0     0  0
 10  4  2  0     0  0
 11  8  1  0     0  0
 12  9  1  0     0  0
 13  7  1  0     0  0
 14 17  1  0     0  0
 15 13  2  0     0  0
 16 13  1  0     0  0
 17 16  2  0     0  0
 18 15  1  0     0  0
 19 14  1  0     0  0
  5  3  1  0     0  0
 18 14  2  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.45593195564972

><pIC50 value against TTDC00178>
5.45593195564972

$$$$

          11280715142D 1   1.00000     0.00000     0

 36 43  0     1  0            999 V2000
    2.6750   -4.4292    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5750   -3.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5125   -3.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9250   -5.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1125   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -4.4292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9417   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3417   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -5.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9250   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -6.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -4.8417    0.0000 H   0  0  0  0  0  0           0  0  0
  1  2  1  1     0  0
  6  3  1  1     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  7  2  0     0  0
 10  5  2  0     0  0
 11 13  2  0     0  0
 12  4  1  0     0  0
 13 10  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 15  2  0     0  0
 17 14  2  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
  4 20  1  1     0  0
 21 13  1  0     0  0
  4 22  1  6     0  0
 23 18  2  0     0  0
 24 20  2  0     0  0
  1 25  1  6     0  0
 26 20  1  0     0  0
 27 14  1  0     0  0
 28 15  1  0     0  0
 29 16  1  0     0  0
 30 17  1  0     0  0
 31 26  1  0     0  0
 32 27  2  0     0  0
 33 34  1  0     0  0
 34 28  2  0     0  0
 35 32  1  0     0  0
  6 36  1  6     0  0
 12  6  1  0     0  0
 10 17  1  0     0  0
  7  3  1  0     0  0
  9 16  1  0     0  0
 30 35  2  0     0  0
  9 11  1  0     0  0
 18 19  1  0     0  0
 33 29  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6.94309514866353

><pIC50 value against TTDC00178>
6.94309514866353

$$$$

  CDK    6/4/10,11:41

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.1685  -18.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1673  -18.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8822  -19.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5985  -18.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8804  -17.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5968  -18.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2125  -17.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8764  -16.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0532  -16.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4540  -17.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4526  -19.3585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4520  -20.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7372  -20.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7362  -21.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4508  -21.8318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1678  -21.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1653  -20.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8819  -20.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951  -19.7608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0235  -20.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083  -20.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946  -20.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8795  -20.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659  -20.1746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1736  -19.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640  -18.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465  -19.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7429  -20.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570  -20.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0343  -18.9231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
8.23657200643706

><pIC50 value against TTDC00178>
9.05551732784983

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
    5.8813  -11.2722    0.0000 N   0  0
    5.1723  -11.6905    0.0000 C   0  0
    5.1773  -12.5119    0.0000 C   0  0
    5.8934  -12.9222    0.0000 N   0  0
    6.6062  -12.5049    0.0000 C   0  0
    6.6029  -11.6773    0.0000 C   0  0
    5.8744  -10.4472    0.0000 C   0  0
    5.8972  -13.7472    0.0000 C   0  0
    5.1847  -14.1630    0.0000 C   0  0
    5.1885  -14.9880    0.0000 O   0  0
    6.5853  -10.0287    0.0000 C   0  0
    6.5902   -9.2000    0.0000 C   0  0
    7.3039  -10.4402    0.0000 N   0  0
    8.0203  -10.0269    0.0000 C   0  0
    8.0175   -9.1963    0.0000 C   0  0
    7.3021   -8.7872    0.0000 C   0  0
    8.7355  -10.4382    0.0000 C   0  0
    9.4493  -10.0246    0.0000 C   0  0
   10.1644  -10.4360    0.0000 C   0  0
   10.1610  -11.2594    0.0000 C   0  0
   10.8753  -11.6707    0.0000 N   0  0
   11.5901  -11.2570    0.0000 C   0  0
   11.5861  -10.4278    0.0000 C   0  0
   10.8713  -10.0202    0.0000 C   0  0
   12.2941  -10.0100    0.0000 C   0  0
   13.0065   -9.5938    0.0000 N   0  0
   10.8657   -9.1952    0.0000 N   0  0
   11.5774   -8.7779    0.0000 C   0  0
   12.2905   -9.1892    0.0000 C   0  0
   13.0017   -8.7726    0.0000 C   0  0
   11.5661   -7.9582    0.0000 C   0  0
   10.8466   -7.5545    0.0000 C   0  0
   12.4421   -6.7245    0.0000 C   0  0
   12.2743   -7.5392    0.0000 C   0  0
   12.9984   -7.9500    0.0000 C   0  0
   13.6120   -7.3869    0.0000 N   0  0
   13.2650   -6.6301    0.0000 C   0  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  2  0
  7 11  1  0
 22 23  1  0
  4  5  1  0
 23 24  2  0
 24 19  1  0
 12 11  2  0
  5  6  1  0
 25 26  3  0
 23 25  1  0
 11 13  1  0
 24 27  1  0
  1  2  1  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
  7  1  1  0
 29 30  1  0
 30 35  2  0
 14 15  1  0
 34 31  2  0
 31 28  1  0
 31 32  1  0
 34 35  1  0
 15 16  2  0
 16 12  1  0
  4  8  1  0
 14 17  1  0
  1  6  1  0
 33 34  1  0
 35 36  1  0
 36 37  1  0
 37 33  2  0
M  END

><pIC50 value against TTDC00077>
7.95860731484177

><pIC50 value against TTDC00178>
9.18708664335714

$$$$

          11280714542D 1   1.00000     0.00000     0

 35 42  0     1  0            999 V2000
    6.0542   -3.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1250   -3.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7417   -3.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5000   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2750   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -3.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125    0.1583    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -4.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.6625   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -0.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5542   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -5.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1625   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -4.8542    0.0000 H   0  0  0  0  0  0           0  0  0
    6.4375   -4.3167    0.0000 H   0  0  0  0  0  0           0  0  0
    3.9125   -4.6542    0.0000 H   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  4  2  0     0  0
  6 10  2  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13  6  1  0     0  0
 14 13  1  0     0  0
 15  1  1  0     0  0
 16  2  1  0     0  0
 17  9  1  0     0  0
 18 15  2  0     0  0
 19  3  1  0     0  0
 20 19  1  0     0  0
 21 12  2  0     0  0
 22 13  2  0     0  0
 19 23  1  1     0  0
 24 15  1  0     0  0
 25 16  1  0     0  0
 26 17  1  0     0  0
 27 18  1  0     0  0
 28 23  1  0     0  0
 29 24  2  0     0  0
 30 29  1  0     0  0
 31 26  2  0     0  0
 32 25  2  0     0  0
 19 33  1  6     0  0
  3 34  1  6     0  0
 11 35  1  6     0  0
 18 10  1  0     0  0
  7  9  2  0     0  0
 11 20  1  0     0  0
  2 11  1  0     0  0
 30 27  2  0     0  0
 16 17  2  0     0  0
 14 12  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00077>
8.76955107862173

><pIC50 value against TTDC00178>
8.76955107862173

$$$$

          11280715092D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -0.8583    3.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208    4.8542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1708    4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958    4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8875    2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000    3.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458    4.3667    0.0000 S   0  0  0  0  0  0           0  0  0
    0.2292    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6333    3.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083    3.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417    0.6333    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  1  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9 13  1  0     0  0
 10  6  1  0     0  0
 11 17  1  0     0  0
 12  7  2  0     0  0
 13 10  2  0     0  0
 14  4  2  0     0  0
 15  8  1  0     0  0
 16 12  1  0     0  0
 17 18  2  0     0  0
 18 10  1  0     0  0
 19  9  1  0     0  0
 20 11  1  0     0  0
  5  3  1  0     0  0
 15 16  2  0     0  0
  9 11  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.45593195564972

><pIC50 value against TTDC00178>
5.45593195564972

$$$$

  SciTegic01161211242D

 35 39  0  0  0  0            999 V2000
    6.0341   -1.2997    0.0000 C   0  0
    6.0319   -2.1303    0.0000 C   0  0
    6.7461   -2.5416    0.0000 N   0  0
    7.4609   -2.1279    0.0000 C   0  0
    7.4570   -1.2986    0.0000 C   0  0
    6.7421   -0.8910    0.0000 C   0  0
    6.7360   -0.0609    0.0000 N   0  0
    7.4421    0.3622    0.0000 C   0  0
    8.1618   -0.0425    0.0000 C   0  0
    8.8690    0.3809    0.0000 C   0  0
    7.4257    1.1816    0.0000 C   0  0
    8.2888    2.4227    0.0000 C   0  0
    8.1299    1.6073    0.0000 C   0  0
    8.8575    1.2049    0.0000 C   0  0
    9.4642    1.7737    0.0000 N   0  0
    9.1095    2.5257    0.0000 C   0  0
    8.1693   -0.8825    0.0000 C   0  0
    8.8773   -0.4647    0.0000 N   0  0
    5.3202   -0.8861    0.0000 C   0  0
    4.6052   -1.2976    0.0000 C   0  0
    3.8913   -0.8841    0.0000 C   0  0
    3.8949   -0.0587    0.0000 C   0  0
    3.1819    0.3547    0.0000 C   0  0
    2.4658   -0.0568    0.0000 C   0  0
    2.4673   -0.8861    0.0000 C   0  0
    3.1809   -1.2958    0.0000 C   0  0
    6.7031    1.5797    0.0000 C   0  0
    3.1835    1.1797    0.0000 O   0  0
    3.8987    1.5908    0.0000 C   0  0
    3.9003    2.4158    0.0000 C   0  0
    4.6156    2.8270    0.0000 N   0  0
    5.3646    2.4894    0.0000 C   0  0
    5.9178    3.1014    0.0000 C   0  0
    5.5067    3.8167    0.0000 C   0  0
    4.6994    3.6466    0.0000 C   0  0
  7  8  1  0
  5 17  1  0
 17 18  3  0
  8  9  2  0
  1 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
 10 14  2  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 13 11  2  0
 23 24  2  0
 11  8  1  0
 24 25  1  0
 13 14  1  0
 25 26  2  0
 26 21  1  0
  5  6  2  0
 11 27  1  0
  6  1  1  0
 23 28  1  0
  1  2  2  0
 28 29  1  0
  6  7  1  0
 29 30  1  0
  3  4  2  0
 30 31  1  0
 31 32  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
M  END

><pIC50 value against TTDC00077>
7.60205999132796

><pIC50 value against TTDC00178>
8.32790214206428

$$$$

          11280715172D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    0.5375    0.7833    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4667    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    1.5833    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9542    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667    1.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7500   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625    2.8208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4625    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    1.0708    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2833    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000    2.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3667   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    2.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9625   -6.4375    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  2  0     0  0
  7  2  2  0     0  0
  8  6  1  0     0  0
  9  8  1  0     0  0
 10  1  1  0     0  0
  3 11  1  1     0  0
 12  4  1  0     0  0
 13  6  1  0     0  0
 14 15  1  0     0  0
  9 15  1  6     0  0
 16 11  1  0     0  0
 17 11  1  0     0  0
 18 10  1  0     0  0
 19 20  1  0     0  0
 20 25  1  0     0  0
 21 26  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 18  1  0     0  0
 27 12  2  0     0  0
 28 27  1  0     0  0
 29 19  1  0     0  0
 13 28  2  0     0  0
  5  9  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.38195190328791

><pIC50 value against TTDC00178>
6.44611697335613

$$$$

          11280715082D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
    1.2667    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    2.8083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6167    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292    2.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2375    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1750    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  4  2  0     0  0
 11  7  2  0     0  0
 12  8  1  0     0  0
 13 11  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 15  2  0     0  0
 17 14  1  0     0  0
 18 16  1  0     0  0
  5  2  1  0     0  0
 13 12  2  0     0  0
 17 18  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6.04575749056067

><pIC50 value against TTDC00178>
6.04575749056067

$$$$

  CDK    9/16/09,9:48

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.2003  -12.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992  -13.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132  -13.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288  -13.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114  -12.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271  -12.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422  -11.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064  -11.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841  -11.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866  -12.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852  -13.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845  -14.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854  -16.2612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017  -15.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992  -15.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715  -15.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690  -15.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167  -14.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997  -15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126  -16.1050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122  -14.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210  -14.1928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238  -15.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380  -14.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621  -14.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764  -14.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720  -15.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7960  -15.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2057  -16.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949  -16.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699  -16.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5555  -16.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
 15 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 15 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  3  0  0  0  0 
  5  6  2  0  0  0  0 
 19 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 17  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 16 13  2  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 
 27 32  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.34678748622466

><pIC50 value against TTDC00178>
7.31875876262441

$$$$

  SciTegic01161211242D

 41 47  0  0  0  0            999 V2000
   -1.7766   -8.4321    0.0000 C   0  0
   -2.0453   -9.2151    0.0000 C   0  0
   -1.5013   -9.8363    0.0000 C   0  0
   -0.9696   -8.2711    0.0000 C   0  0
    0.4079   -8.8998    0.0000 O   0  0
   -0.4245   -8.8892    0.0000 C   0  0
   -0.6909   -9.6787    0.0000 C   0  0
   -0.0214  -10.1749    0.0000 C   0  0
    0.6548   -9.6914    0.0000 C   0  0
    1.3751  -10.0955    0.0000 C   0  0
    1.3819  -10.9204    0.0000 C   0  0
    2.0999  -11.3251    0.0000 N   0  0
    2.8109  -10.9049    0.0000 C   0  0
    2.7994  -10.0758    0.0000 C   0  0
    2.0809   -9.6747    0.0000 C   0  0
    3.5050   -9.6562    0.0000 C   0  0
    4.2135   -9.2336    0.0000 N   0  0
    2.0691   -8.8498    0.0000 N   0  0
    2.7776   -8.4271    0.0000 C   0  0
    3.4943   -8.8335    0.0000 C   0  0
    4.2024   -8.4116    0.0000 C   0  0
    2.7606   -7.6080    0.0000 C   0  0
    2.0383   -7.2095    0.0000 C   0  0
    3.6292   -6.3708    0.0000 C   0  0
    3.4657   -7.1837    0.0000 C   0  0
    4.1895   -7.5898    0.0000 C   0  0
    4.7985   -7.0257    0.0000 N   0  0
    4.4490   -6.2729    0.0000 C   0  0
   -2.8701   -9.2469    0.0000 C   0  0
   -3.3098   -8.5488    0.0000 N   0  0
   -2.9236   -7.8172    0.0000 C   0  0
   -3.3597   -7.1211    0.0000 C   0  0
   -4.1846   -7.1486    0.0000 N   0  0
   -4.5715   -7.8784    0.0000 C   0  0
   -4.1336   -8.5806    0.0000 C   0  0
   -4.6217   -6.4489    0.0000 C   0  0
   -4.2334   -5.7232    0.0000 N   0  0
   -4.6698   -5.0239    0.0000 C   0  0
   -5.4952   -5.0522    0.0000 C   0  0
   -5.8823   -5.7855    0.0000 C   0  0
   -5.4437   -6.4818    0.0000 C   0  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
 21 26  2  0
  6  7  1  0
 25 22  2  0
 22 19  1  0
 10 11  1  0
 22 23  1  0
 25 26  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  7  2  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 13 14  2  0
  2 29  1  0
  1  2  2  0
 29 30  1  0
 30 31  1  0
 14 15  1  0
 15 10  2  0
 10  9  1  0
  6  4  2  0
  5  6  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 16 17  3  0
 33 36  1  0
 14 16  1  0
 36 37  2  0
  7  8  1  0
 37 38  1  0
 15 18  1  0
 38 39  2  0
  8  9  2  0
 39 40  1  0
 18 19  1  0
 40 41  2  0
 41 36  1  0
M  END

><pIC50 value against TTDC00077>
6.82681373158773

><pIC50 value against TTDC00178>
7.88605664769316

$$$$

  CDK    6/4/10,11:41

 36 39  0  0  0  0  0  0  0  0999 V2000
    3.1486  -22.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474  -22.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622  -23.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787  -22.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8604  -21.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769  -22.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926  -21.5692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566  -20.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0333  -20.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340  -21.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326  -23.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320  -24.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171  -24.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161  -25.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307  -25.8336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479  -25.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454  -24.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620  -24.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752  -23.7625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034  -24.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881  -24.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256  -24.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408  -24.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545  -24.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468  -23.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564  -22.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741  -23.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776  -24.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635  -24.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862  -22.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816  -22.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937  -21.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648  -21.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6890  -20.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105  -22.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070  -21.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  4  6  1  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 
  6  7  1  0  0  0  0 
 32 35  1  0  0  0  0 
 16 17  2  0  0  0  0 
 32 36  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
5.69897000433602

><pIC50 value against TTDC00178>
7.29242982390206

$$$$

  CDK    9/16/09,10:8

 27 30  0  0  0  0  0  0  0  0999 V2000
   14.2334   -0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2323   -1.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9477   -1.6608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6647   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6619   -0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9459   -0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5204   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5215    0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8072    1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0912    0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0941   -0.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8090   -0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9434    0.8193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6573    1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3714    0.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0848    1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6510    2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5338    3.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3614    2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0799    2.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6945    2.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3538    3.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9330    2.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3754   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0912    0.4140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3806   -0.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6639   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12  7  1  0  0  0  0 
  1  7  1  0  0  0  0 
  6 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 20  2  0  0  0  0 
 19 17  2  0  0  0  0 
 17 14  1  0  0  0  0 
 19 20  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 18  2  0  0  0  0 
 17 23  1  0  0  0  0 
  5 24  1  0  0  0  0 
 24 25  3  0  0  0  0 
 11 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.67778070526608

><pIC50 value against TTDC00178>
7.44369749923271

$$$$

          11280715262D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00077>
6.59345981956605

><pIC50 value against TTDC00178>
6.59345981956605

$$$$

  SciTegic01161211242D

 36 41  0  0  0  0            999 V2000
   -2.5639  -17.9475    0.0000 C   0  0
   -2.8332  -18.7304    0.0000 C   0  0
   -2.2886  -19.3516    0.0000 C   0  0
   -1.7570  -17.7865    0.0000 C   0  0
   -0.3796  -18.4151    0.0000 O   0  0
   -1.2119  -18.4045    0.0000 C   0  0
   -1.4783  -19.1939    0.0000 C   0  0
   -0.8088  -19.6901    0.0000 C   0  0
   -0.1327  -19.2067    0.0000 C   0  0
    0.5876  -19.6108    0.0000 C   0  0
    0.5944  -20.4355    0.0000 C   0  0
    1.3123  -20.8403    0.0000 N   0  0
    2.0233  -20.4201    0.0000 C   0  0
    2.0118  -19.5910    0.0000 C   0  0
    1.2933  -19.1900    0.0000 C   0  0
    2.7173  -19.1715    0.0000 C   0  0
    3.4257  -18.7489    0.0000 N   0  0
    1.2815  -18.3651    0.0000 N   0  0
    1.9900  -17.9425    0.0000 C   0  0
    2.7066  -18.3488    0.0000 C   0  0
    3.4146  -17.9269    0.0000 C   0  0
    1.9730  -17.1234    0.0000 C   0  0
    1.2507  -16.7250    0.0000 C   0  0
    2.8415  -15.8862    0.0000 C   0  0
    2.6780  -16.6992    0.0000 C   0  0
    3.4017  -17.1052    0.0000 C   0  0
    4.0107  -16.5412    0.0000 N   0  0
    3.6612  -15.7884    0.0000 C   0  0
   -3.6577  -18.7060    0.0000 C   0  0
   -4.0489  -17.9798    0.0000 N   0  0
   -4.8735  -17.9554    0.0000 C   0  0
   -5.2650  -17.2313    0.0000 C   0  0
   -6.0860  -17.2051    0.0000 C   0  0
   -6.5231  -17.9051    0.0000 C   0  0
   -6.1332  -18.6331    0.0000 C   0  0
   -5.3061  -18.6612    0.0000 C   0  0
 14 16  1  0
  7  8  1  0
 15 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
 21 26  2  0
  6  7  1  0
 25 22  2  0
 22 19  1  0
 10 11  1  0
 22 23  1  0
 25 26  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  7  2  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 13 14  2  0
  2 29  1  0
  1  2  2  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
 31 32  1  0
 15 10  2  0
 10  9  1  0
  6  4  2  0
  5  6  1  0
 16 17  3  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END

><pIC50 value against TTDC00077>
8

><pIC50 value against TTDC00178>
8.85387196432176

$$$$

          11280715092D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   -1.0708    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375    2.8958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3875    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125    2.8708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5208    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1625    2.4083    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.8000    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875    1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8500    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6250    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -1.3250    0.0000 F   0  0  0  0  0  0           0  0  0
    0.2917    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292    0.0208    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  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  6  1  0     0  0
  9  6  2  0     0  0
 10  4  2  0     0  0
 11  8  1  0     0  0
 12  9  1  0     0  0
 13  7  1  0     0  0
 14 18  2  0     0  0
 15 14  1  0     0  0
 16 13  1  0     0  0
 17 13  2  0     0  0
 18 17  1  0     0  0
 19 16  2  0     0  0
  5  3  1  0     0  0
 19 14  1  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.05551732784983

><pIC50 value against TTDC00178>
5.05551732784983

$$$$

          11280715562D 1   1.00000     0.00000     0

 87 98  0     1  0            999 V2000
    8.2417   -6.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3875   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9250   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7250   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9250   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5042   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4917   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -9.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -5.2292    0.0000 C   0  0  3  0  0  0           0  0  0
   10.4917   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -4.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2375   -7.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9292   -8.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9167   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -5.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -4.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292   -9.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -6.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6292   -8.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5292   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1292   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2167   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1292   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -8.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1250   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -9.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -7.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -8.1167    0.0000 C   0  0  3  0  0  0           0  0  0
   12.1250   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167  -10.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -7.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -9.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.7500    0.0000 C   0  0  2  0  0  0           0  0  0
   10.9167   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -7.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292  -10.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167  -10.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -9.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -2.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4292   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -9.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3542   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8292   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6792   -7.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8667   -7.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292  -10.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7375   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5167   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9250   -2.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5292   -3.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1250   -9.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7250   -7.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1250   -8.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7250   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7292   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1292   -7.2500    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7292   -8.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167  -10.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417    0.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292   -6.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3167  -11.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5167   -9.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2375   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3667   -4.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4542   -5.8750    0.0000 O   0  0  0  0  0  0           0  0  0
 16  2  1  1     0  0
  3 14  1  0     0  0
  4 15  1  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10 18  2  0     0  0
 11 10  1  0     0  0
 12 16  1  0     0  0
 13  1  1  0     0  0
 14 20  1  0     0  0
 15 21  1  0     0  0
 16 13  1  0     0  0
 17  1  1  0     0  0
 18 25  1  0     0  0
 19 30  1  0     0  0
 20  1  1  0     0  0
 21 13  1  0     0  0
 22 43  1  0     0  0
 23  5  1  0     0  0
 24 17  1  0     0  0
 25 24  1  0     0  0
 26  8  1  0     0  0
 27  6  2  0     0  0
 28  7  1  0     0  0
 29 12  2  0     0  0
 30 37  1  0     0  0
 31 28  2  0     0  0
 32 29  1  0     0  0
 33  5  1  0     0  0
 34 10  1  0     0  0
 35  9  2  0     0  0
 36 11  2  0     0  0
 37 39  1  0     0  0
 38  2  1  0     0  0
 39 17  1  0     0  0
 40 35  1  0     0  0
 41 36  1  0     0  0
 42 50  1  0     0  0
 43 55  1  0     0  0
 44 33  1  0     0  0
 45 19  2  0     0  0
 46 18  1  0     0  0
 47 22  2  0     0  0
 48 53  1  0     0  0
 49 23  1  0     0  0
 50 46  2  0     0  0
 51 45  1  0     0  0
 52 47  1  0     0  0
 53 38  2  0     0  0
 44 54  1  6     0  0
 55 59  1  0     0  0
 56 44  1  0     0  0
 57 54  2  0     0  0
 58 57  1  0     0  0
 59 39  1  0     0  0
 60 15  2  0     0  0
 61 14  2  0     0  0
 62 25  2  0     0  0
 63 30  2  0     0  0
 64 67  1  0     0  0
 65 43  2  0     0  0
 66 54  1  0     0  0
 67 66  2  0     0  0
 68 28  1  0     0  0
 69 29  1  0     0  0
 70 26  1  0     0  0
 71 27  1  0     0  0
 72 36  1  0     0  0
 73 35  1  0     0  0
 74 34  1  0     0  0
 75 32  1  0     0  0
 76 31  1  0     0  0
 77 42  1  0     0  0
 78 40  1  0     0  0
 79 41  1  0     0  0
 80 38  1  0     0  0
 81 48  1  0     0  0
 82 50  1  0     0  0
 83 52  1  0     0  0
 84 51  1  0     0  0
 56 85  1  1     0  0
 86 58  1  0     0  0
 87 64  1  0     0  0
 12  4  1  0     0  0
  4  8  2  0     0  0
 19  9  1  0     0  0
 26 32  2  0     0  0
 31 27  1  0     0  0
 11 22  1  0     0  0
 23 48  2  0     0  0
 40 51  2  0     0  0
 34 42  2  0     0  0
 56 49  1  0     0  0
 52 41  2  0     0  0
 64 58  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.15490195998574

><pIC50 value against TTDC00178>
5.15490195998574

$$$$

  CDK    9/16/09,9:48

 32 36  0  0  0  0  0  0  0  0999 V2000
   10.3044   -5.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3032   -6.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0179   -7.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -6.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0161   -5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7324   -5.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3480   -5.2429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0120   -4.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1889   -4.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5900   -5.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5886   -7.0334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5880   -7.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5888   -9.5099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3058   -9.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3033   -8.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8743   -9.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8717   -8.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0855   -8.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6020   -8.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0896   -9.3536    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0169   -7.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7263   -7.4399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772   -8.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3626   -7.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378   -7.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -7.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -8.6948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -8.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432   -9.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588  -10.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4700   -9.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8283   -7.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
 15 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 15 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  3  0  0  0  0 
  5  6  2  0  0  0  0 
 19 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 17  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 16 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  1  0  0  0  0 
  3  4  2  0  0  0  0 
 18 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.42021640338319

><pIC50 value against TTDC00178>
8.45593195564972

$$$$

  CDK    9/16/09,9:48

 29 32  0  0  0  0  0  0  0  0999 V2000
   10.4146    1.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4135    0.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1274   -0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8429    0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1256    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    1.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4561    1.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1205    2.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2982    2.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7010    1.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   -0.0892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989   -0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998   -2.5632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4160   -2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4135   -1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9860   -2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9835   -1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1980   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7151   -1.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2020   -2.4071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1264   -0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8351   -0.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911   -1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530   -1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388   -0.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2432   -1.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192   -1.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6574   -2.4611    0.0000 C   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 
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 15 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  3  0  0  0  0 
  5  6  2  0  0  0  0 
 19 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 17  2  0  0  0  0 
 25 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 27 28  1  0  0  0  0 
 16 13  2  0  0  0  0 
 27 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
5.67778070526608

><pIC50 value against TTDC00178>
8.79588001734407

$$$$

          11280715142D 1   1.00000     0.00000     0

 55 63  0     0  0            999 V2000
    5.2875   -4.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7250   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3625   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6542   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.3625    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5167   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -5.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9042   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2667   -2.8667    0.0000 N   0  0  3  0  0  0           0  0  0
   10.9542   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -6.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9417   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3667   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7750   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1667   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -7.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -1.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6000   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3542   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -6.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -7.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7417   -5.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0875   -5.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1875   -4.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9750   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5667   -1.4500    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2000   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9792   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4125   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 22  1  0     0  0
  4 21  1  0     0  0
  5  2  1  0     0  0
  6  2  2  0     0  0
  7 15  2  0     0  0
  8 25  2  0     0  0
  9  5  2  0     0  0
 10 11  2  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13 17  2  0     0  0
 14 23  1  0     0  0
 15  3  1  0     0  0
 16 24  1  0     0  0
 17  4  1  0     0  0
 18 28  1  0     0  0
 19 20  2  0     0  0
 20  1  1  0     0  0
 21  7  1  0     0  0
 22  8  1  0     0  0
 23  3  2  0     0  0
 24  4  2  0     0  0
 25 26  1  0     0  0
 26 36  1  0     0  0
 27 10  1  0     0  0
 28 26  2  0     0  0
 29  9  1  0     0  0
 30 34  1  0     0  0
 31 12  1  0     0  0
 32  1  1  0     0  0
 33 13  1  0     0  0
 34 11  1  0     0  0
 35 37  1  0     0  0
 36 35  1  0     0  0
 37 32  1  0     0  0
 38 21  2  0     0  0
 39 22  2  0     0  0
 40 27  2  0     0  0
 41 33  2  0     0  0
 42 35  2  0     0  0
 43 33  1  0     0  0
 44 14  1  0     0  0
 45 16  1  0     0  0
 46 18  1  0     0  0
 47 19  1  0     0  0
 48 20  1  0     0  0
 49 29  1  0     0  0
 50 31  1  0     0  0
 51 43  1  0     0  0
 52 53  1  0     0  0
 53 48  2  0     0  0
 54 49  2  0     0  0
 55 50  2  0     0  0
 19  6  1  0     0  0
 52 47  2  0     0  0
 10  9  1  0     0  0
 31 29  2  0     0  0
 30 27  1  0     0  0
 54 55  1  0     0  0
 18  8  1  0     0  0
 14  7  1  0     0  0
 16 13  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.44369749923271

><pIC50 value against TTDC00178>
6.44369749923271

$$$$

  CDK    9/16/09,9:48

 31 34  0  0  0  0  0  0  0  0999 V2000
   12.9951  -12.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9940  -12.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083  -13.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4243  -12.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7065  -11.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4226  -12.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0380  -11.5416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7022  -10.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8793  -10.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2810  -11.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2796  -13.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2789  -14.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2798  -15.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9965  -15.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9940  -14.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5655  -15.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5630  -14.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7770  -14.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2937  -14.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7811  -15.6509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7073  -14.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4165  -13.7377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4692  -14.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0548  -14.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2303  -14.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8158  -13.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8202  -14.9922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957  -14.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856  -15.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611  -15.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511  -16.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 15 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  3  0  0  0  0 
  5  6  2  0  0  0  0 
 19 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 17  2  0  0  0  0 
 25 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 27 28  1  0  0  0  0 
 16 13  2  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  1  0  0  0  0 
 13 14  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
5.74472749489669

><pIC50 value against TTDC00178>
7.31875876262441

$$$$

  CDK    9/16/09,9:48

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.0272    1.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261    0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    0.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    1.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702    2.2796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    3.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115    2.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    2.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116    0.4896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -1.9862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -0.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025   -1.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911   -0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870   -1.8299    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    0.0833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090   -1.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335   -1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436   -2.5994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9677   -2.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367   -3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213   -3.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8103   -3.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -1.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 15 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  3  0  0  0  0 
  5  6  2  0  0  0  0 
 19 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 17  2  0  0  0  0 
  2  3  1  0  0  0  0 
 16 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 26  1  0  0  0  0 
 13 14  1  0  0  0  0 
 25 31  2  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
5.74472749489669

><pIC50 value against TTDC00178>
6.60205999132796

$$$$

          11280715562D 1   1.00000     0.00000     0

 85 97  0     1  0            999 V2000
    6.8917   -4.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5042   -5.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0917   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -5.4292    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0667   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -7.3875    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7042   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -6.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2792   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -9.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -8.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042  -10.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -8.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7042   -9.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -8.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -6.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042   -4.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -6.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042  -10.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -8.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042   -9.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -8.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -4.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9042   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042   -8.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042  -10.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -9.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -9.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0167   -9.3125    0.0000 C   0  0  3  0  0  0           0  0  0
    9.9042   -9.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917  -11.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -8.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292  -11.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -3.8625    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7042   -8.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -9.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -11.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917  -11.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -8.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -9.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542  -10.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -3.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4917   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -3.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042  -10.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -5.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6042   -7.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -8.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417   -8.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7917   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042  -11.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5125   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5167   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9042   -9.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9042  -10.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5042   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5042   -4.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8917  -11.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9042   -8.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5042   -9.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2917  -10.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1042   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917  -12.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3000   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0667   -3.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0750   -5.5167    0.0000 O   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  1  1  0     0  0
  5  6  1  1     0  0
  7  4  1  0     0  0
  8 13  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  9  1  0     0  0
 12  6  2  0     0  0
 13  5  1  0     0  0
 14 11  2  0     0  0
 15 20  2  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 22  1  0     0  0
 19  8  1  0     0  0
 20 28  1  0     0  0
 21 16  1  0     0  0
 22  8  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 43  1  0     0  0
 26 12  1  0     0  0
 27 19  1  0     0  0
 28 27  1  0     0  0
 29 23  1  0     0  0
 30  9  2  0     0  0
 31 34  2  0     0  0
 32 38  1  0     0  0
 33 12  1  0     0  0
 34 30  1  0     0  0
 35 16  2  0     0  0
 36 17  2  0     0  0
 37 15  1  0     0  0
 38 39  1  0     0  0
 39 19  1  0     0  0
 40 35  1  0     0  0
 41 36  1  0     0  0
 42 52  1  0     0  0
 43 55  1  0     0  0
 44 33  1  0     0  0
 45 20  1  0     0  0
 46 21  2  0     0  0
 47 25  2  0     0  0
 48 50  1  0     0  0
 49 26  1  0     0  0
 50 29  2  0     0  0
 51 47  1  0     0  0
 52 45  2  0     0  0
 53 40  2  0     0  0
 44 54  1  6     0  0
 55 60  1  0     0  0
 56 44  1  0     0  0
 57 54  2  0     0  0
 58 57  1  0     0  0
 59  4  2  0     0  0
 60 39  1  0     0  0
 61 10  2  0     0  0
 62 18  2  0     0  0
 63 28  2  0     0  0
 64 32  2  0     0  0
 65 69  1  0     0  0
 66 43  2  0     0  0
 67 54  1  0     0  0
 68  7  1  0     0  0
 69 67  2  0     0  0
 70 30  1  0     0  0
 71 31  1  0     0  0
 72 37  1  0     0  0
 73 36  1  0     0  0
 74 35  1  0     0  0
 75 34  1  0     0  0
 76 41  1  0     0  0
 77 42  1  0     0  0
 78 40  1  0     0  0
 79 48  1  0     0  0
 80 53  1  0     0  0
 81 52  1  0     0  0
 82 51  1  0     0  0
 56 83  1  1     0  0
 84 58  1  0     0  0
 85 65  1  0     0  0
 29  6  1  0     0  0
  3  7  2  0     0  0
 24 10  1  0     0  0
 26 48  2  0     0  0
 18 11  1  0     0  0
 56 49  1  0     0  0
 14 31  1  0     0  0
 32 21  1  0     0  0
 17 25  1  0     0  0
 65 58  2  0     0  0
 46 53  1  0     0  0
 37 42  2  0     0  0
 51 41  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.39794000867204

><pIC50 value against TTDC00178>
5.39794000867204

$$$$

  SciTegic01161211242D

 29 32  0  0  0  0            999 V2000
   -2.0576  -20.0538    0.0000 C   0  0
   -2.0598  -20.8844    0.0000 C   0  0
   -1.3455  -21.2957    0.0000 N   0  0
   -0.6307  -20.8820    0.0000 C   0  0
   -0.6347  -20.0528    0.0000 C   0  0
   -1.3495  -19.6452    0.0000 C   0  0
   -1.3557  -18.8150    0.0000 N   0  0
   -0.6495  -18.3920    0.0000 C   0  0
    0.0701  -18.7966    0.0000 C   0  0
    0.7773  -18.3733    0.0000 C   0  0
   -0.6660  -17.5726    0.0000 C   0  0
    0.1971  -16.3314    0.0000 C   0  0
    0.0383  -17.1469    0.0000 C   0  0
    0.7658  -17.5493    0.0000 C   0  0
    1.3725  -16.9804    0.0000 N   0  0
    1.0178  -16.2284    0.0000 C   0  0
    0.0777  -19.6366    0.0000 C   0  0
    0.7857  -19.2188    0.0000 N   0  0
   -2.7714  -19.6403    0.0000 C   0  0
   -3.4865  -20.0518    0.0000 C   0  0
   -4.2004  -19.6382    0.0000 C   0  0
   -4.1968  -18.8129    0.0000 C   0  0
   -4.9098  -18.3995    0.0000 C   0  0
   -5.6259  -18.8110    0.0000 C   0  0
   -5.6244  -19.6402    0.0000 C   0  0
   -4.9108  -20.0500    0.0000 C   0  0
   -1.3886  -17.1745    0.0000 C   0  0
   -4.9082  -17.5745    0.0000 O   0  0
   -4.1929  -17.1633    0.0000 C   0  0
  6  7  1  0
  3  4  2  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
  7  8  1  0
  5 17  1  0
 17 18  3  0
  8  9  2  0
  1 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
 10 14  2  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 13 11  2  0
 23 24  2  0
 11  8  1  0
 24 25  1  0
 13 14  1  0
 25 26  2  0
 26 21  1  0
  5  6  2  0
 11 27  1  0
  6  1  1  0
 23 28  1  0
  1  2  2  0
 28 29  1  0
M  END

><pIC50 value against TTDC00077>
7.20760831050175

><pIC50 value against TTDC00178>
8.15490195998574

$$$$

          11280715262D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00077>
8.04575749056067

><pIC50 value against TTDC00178>
8.04575749056067

$$$$

          11280715572D 1   1.00000     0.00000     0

134149  0     0  0            999 V2000
    5.6125    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167    0.2708    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6375   -4.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3125   -0.4500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2167   -5.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0042    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7667   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -6.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -0.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5500   -5.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4417   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -4.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2625    0.4708    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9292   -0.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6292   -5.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7125   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7125   -5.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8042   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7708   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6958   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6958   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875    0.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5042   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -4.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2167    0.0208    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4000    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -6.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6958   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6958   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -3.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8792   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9667    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6167    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3250    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7375    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9375   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -8.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7375    0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2875   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3917    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3792   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6792   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5375   -0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7708   -5.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -6.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9000   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -5.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2667    1.1333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2500   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8417    1.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7875    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7750    1.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7792   -8.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3625   -7.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3208   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3208   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8792   -3.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4542   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0042   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -0.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5292   -7.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7875    2.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3208   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7125   -4.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6292   -9.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6167   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3958   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3542   -4.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4500    0.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4375   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3417   -8.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0042    3.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5167   -0.7375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0833   -6.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0875   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6292   -5.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7500    1.7208    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7292   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3 23  1  0     0  0
  4 16  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  6  1  0     0  0
 10 20  1  0     0  0
 11 21  1  0     0  0
 12 11  1  0     0  0
 13 14  1  0     0  0
 14 22  1  0     0  0
 15 31  2  0     0  0
 16 25  1  0     0  0
 17 51  1  0     0  0
 18 35  1  0     0  0
 19 34  1  0     0  0
 20 37  1  0     0  0
 21 33  1  0     0  0
 22 32  1  0     0  0
 23 61  1  0     0  0
 24 48  1  0     0  0
 25  7  1  0     0  0
 26  3  1  0     0  0
 27  2  1  0     0  0
 28  5  1  0     0  0
 29  4  1  0     0  0
 30  9  2  0     0  0
 31 64  1  0     0  0
 32 26  1  0     0  0
 33 29  1  0     0  0
 34 27  1  0     0  0
 35 28  1  0     0  0
 36 17  1  0     0  0
 37 36  1  0     0  0
 38  6  2  0     0  0
 39  8  1  0     0  0
 40 39  2  0     0  0
 41 14  2  0     0  0
 42  9  1  0     0  0
 43 13  2  0     0  0
 44 11  2  0     0  0
 45 15  1  0     0  0
 46 10  2  0     0  0
 47 12  2  0     0  0
 48 52  1  0     0  0
 49 23  1  0     0  0
 50 60  1  0     0  0
 51 49  1  0     0  0
 52 16  1  0     0  0
 53 42  2  0     0  0
 54 80  2  0     0  0
 55 43  1  0     0  0
 56 47  1  0     0  0
 57 84  2  0     0  0
 58 78  2  0     0  0
 59 82  1  0     0  0
 60  8  1  0     0  0
 61 65  1  0     0  0
 62 24  1  0     0  0
 63 30  1  0     0  0
 64 85  1  0     0  0
 65 75  1  0     0  0
 66 62  1  0     0  0
 67 21  2  0     0  0
 68 20  2  0     0  0
 69 18  2  0     0  0
 70 19  2  0     0  0
 71 22  2  0     0  0
 72 50  2  0     0  0
 73 30  1  0     0  0
 74 31  1  0     0  0
 75 90  2  0     0  0
 76 66  1  0     0  0
 77 89  1  0     0  0
 78 68  1  0     0  0
 79 70  1  0     0  0
 80 71  1  0     0  0
 81 69  1  0     0  0
 82 74  2  0     0  0
 83 53  1  0     0  0
 84 67  1  0     0  0
 85 94  1  0     0  0
 86 63  1  0     0  0
 87 72  1  0     0  0
 88 91  1  0     0  0
 89 93  2  0     0  0
 90 50  1  0     0  0
 91 76  2  0     0  0
 92 75  1  0     0  0
 93 76  1  0     0  0
 94 51  1  0     0  0
 95 52  1  0     0  0
 96  7  2  0     0  0
 97 34  2  0     0  0
 98 37  2  0     0  0
 99 35  2  0     0  0
100 33  2  0     0  0
101 32  2  0     0  0
102 65  2  0     0  0
103 66  2  0     0  0
104 64  2  0     0  0
105 63  2  0     0  0
106 38  1  0     0  0
107 42  1  0     0  0
108 43  1  0     0  0
109 41  1  0     0  0
110 46  1  0     0  0
111 45  1  0     0  0
112 44  1  0     0  0
113 47  1  0     0  0
114 39  1  0     0  0
115 40  1  0     0  0
116 54  1  0     0  0
117 53  1  0     0  0
118 59  1  0     0  0
119 57  1  0     0  0
120 55  1  0     0  0
121 56  1  0     0  0
122 58  1  0     0  0
123 72  1  0     0  0
124 77  1  0     0  0
125 80  1  0     0  0
126 84  1  0     0  0
127 81  1  0     0  0
128 83  1  0     0  0
129 79  1  0     0  0
130 78  1  0     0  0
131 82  1  0     0  0
132 87  1  0     0  0
133 88  1  0     0  0
134 89  1  0     0  0
 40 38  1  0     0  0
 95 86  1  0     0  0
 83 73  2  0     0  0
 92 87  2  0     0  0
  2 24  1  0     0  0
 12 19  1  0     0  0
 57 44  1  0     0  0
 79 56  2  0     0  0
  5 17  1  0     0  0
 77 88  2  0     0  0
 18 13  1  0     0  0
 10 15  1  0     0  0
 54 41  1  0     0  0
 55 81  2  0     0  0
 45 59  2  0     0  0
 58 46  1  0     0  0
M  END

><pIC50 value against TTDC00077>
5.30102999566398

><pIC50 value against TTDC00178>
5.30102999566398

$$$$

          11280715172D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
   -4.0208    1.3833    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.0958    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6083    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8083    2.1833    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.8083    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958    2.3750    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1958    3.4208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0958    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833    1.6625    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.5958   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8458    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4583    2.6833    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.1958    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9833   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3500    3.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2208    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11  1  1  0     0  0
  4 12  1  1     0  0
 13  3  1  0     0  0
 14 16  1  0     0  0
 15 13  2  0     0  0
  9 16  1  6     0  0
 17 15  1  0     0  0
 18 10  1  0     0  0
 19 12  1  0     0  0
 20 12  1  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
 23 26  1  0     0  0
 24 28  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 21  1  0     0  0
 28 27  1  0     0  0
 29 22  1  0     0  0
  9  8  1  0     0  0
 10 17  2  0     0  0
M  END

><pIC50 value against TTDC00077>
7.03621217265444

><pIC50 value against TTDC00178>
6.77728352885242

$$$$

  CDK    9/16/09,10:8
 
 30 33  0  0  0  0  0  0  0  0999 V2000
    2.1941   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.7554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    2.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783    0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -2.5091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    0.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072   -1.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217   -0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -0.0341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941   -0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086   -0.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    2.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  7  2  0  0  0  0 
  6  4  2  0  0  0  0 
  4  1  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 13 16  1  0  0  0  0 
 10 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 21 26  1  0  0  0  0 
 26  2  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  3  0  0  0  0 
  3 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.0087739243075

><pIC50 value against TTDC00178>
7.25963731050576

$$$$

  CDK    9/16/09,10:8

 25 28  0  0  0  0  0  0  0  0999 V2000
   -3.2439   -0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296   -1.9069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559    0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3862    0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3833   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684   -0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    0.5733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199    0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    0.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433    3.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158    2.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973    1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174    2.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233    3.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443    2.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859    0.1681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 17 23  1  0  0  0  0 
  5 24  1  0  0  0  0 
  7  8  2  0  0  0  0 
 24 25  3  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12  7  1  0  0  0  0 
  1  7  1  0  0  0  0 
  1  2  2  0  0  0  0 
  6 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 20  2  0  0  0  0 
  3  4  2  0  0  0  0 
 19 17  2  0  0  0  0 
 17 14  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 18  2  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.20065945054642

><pIC50 value against TTDC00178>
7.56863623584101

$$$$

  SciTegic01161211242D

 27 30  0  0  0  0            999 V2000
   -1.6867  -13.2455    0.0000 C   0  0
   -1.6890  -14.0761    0.0000 C   0  0
   -0.9747  -14.4874    0.0000 N   0  0
   -0.2599  -14.0737    0.0000 C   0  0
   -0.2639  -13.2444    0.0000 C   0  0
   -0.9787  -12.8369    0.0000 C   0  0
   -0.9848  -12.0067    0.0000 N   0  0
   -0.2787  -11.5836    0.0000 C   0  0
    0.4410  -11.9883    0.0000 C   0  0
    1.1482  -11.5649    0.0000 C   0  0
   -0.2951  -10.7642    0.0000 C   0  0
    0.5679   -9.5231    0.0000 C   0  0
    0.4091  -10.3386    0.0000 C   0  0
    1.1367  -10.7410    0.0000 C   0  0
    1.7434  -10.1721    0.0000 N   0  0
    1.3887   -9.4201    0.0000 C   0  0
    0.4485  -12.8283    0.0000 C   0  0
    1.1565  -12.4105    0.0000 N   0  0
   -2.4006  -12.8320    0.0000 C   0  0
   -3.1157  -13.2434    0.0000 C   0  0
   -3.8295  -12.8299    0.0000 C   0  0
   -3.8259  -12.0046    0.0000 C   0  0
   -4.5390  -11.5911    0.0000 C   0  0
   -5.2550  -12.0026    0.0000 C   0  0
   -5.2536  -12.8319    0.0000 C   0  0
   -4.5399  -13.2416    0.0000 C   0  0
   -1.0177  -10.3662    0.0000 C   0  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
  7  8  1  0
  5 17  1  0
 17 18  3  0
  8  9  2  0
  1 19  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
 10 14  2  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 13 11  2  0
 23 24  2  0
 11  8  1  0
 24 25  1  0
 13 14  1  0
 25 26  2  0
 26 21  1  0
  5  6  2  0
 11 27  1  0
M  END

><pIC50 value against TTDC00077>
6.17392519729917

><pIC50 value against TTDC00178>
7.46852108295774

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
   -4.2931  -16.2041    0.0000 C   0  0
   -4.2943  -17.0315    0.0000 C   0  0
   -3.5794  -17.4444    0.0000 C   0  0
   -2.8630  -17.0310    0.0000 C   0  0
   -2.8659  -16.2005    0.0000 C   0  0
   -3.5812  -15.7914    0.0000 C   0  0
   -2.1479  -17.4424    0.0000 C   0  0
   -1.4341  -17.0288    0.0000 C   0  0
   -0.7189  -17.4402    0.0000 C   0  0
   -0.7223  -18.2636    0.0000 C   0  0
   -0.0080  -18.6749    0.0000 N   0  0
    0.7068  -18.2612    0.0000 C   0  0
    0.7028  -17.4319    0.0000 C   0  0
   -0.0120  -17.0244    0.0000 C   0  0
    1.4108  -17.0141    0.0000 C   0  0
    2.1232  -16.5980    0.0000 N   0  0
   -0.0176  -16.1994    0.0000 N   0  0
    0.6941  -15.7821    0.0000 C   0  0
    1.4071  -16.1933    0.0000 C   0  0
    2.1183  -15.7767    0.0000 C   0  0
    0.6827  -14.9624    0.0000 C   0  0
   -0.0367  -14.5586    0.0000 C   0  0
    1.5588  -13.7286    0.0000 C   0  0
    1.3909  -14.5434    0.0000 C   0  0
    2.1151  -14.9541    0.0000 C   0  0
    2.7287  -14.3911    0.0000 N   0  0
    2.3816  -13.6343    0.0000 C   0  0
   -5.0077  -15.7918    0.0000 C   0  0
   -5.0079  -14.9668    0.0000 N   0  0
   -4.2899  -14.5497    0.0000 C   0  0
   -4.2881  -13.7283    0.0000 C   0  0
   -5.0008  -13.3121    0.0000 O   0  0
   -5.7170  -13.7235    0.0000 C   0  0
   -5.7205  -14.5511    0.0000 C   0  0
  7  8  2  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
 20 25  2  0
  9 10  2  0
 24 21  2  0
 21 18  1  0
  2  3  1  0
 21 22  1  0
 24 25  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
  1  2  2  0
  1 28  1  0
 13 14  2  0
 28 29  1  0
 29 30  1  0
 14  9  1  0
  4  7  1  0
  3  4  2  0
 15 16  3  0
 13 15  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END

><pIC50 value against TTDC00077>
6.74472749489669

><pIC50 value against TTDC00178>
8.39794000867204

$$$$

  CDK    6/4/10,11:41

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.8361  -24.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8349  -24.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5497  -25.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2662  -24.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5479  -23.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2644  -24.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8801  -23.4525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5441  -22.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7208  -22.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1215  -23.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1201  -25.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1195  -26.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4046  -26.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4036  -27.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1182  -27.7169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8354  -27.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8329  -26.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5495  -26.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2627  -25.6458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6909  -26.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9756  -26.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619  -26.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467  -26.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330  -26.0597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407  -25.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311  -24.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134  -25.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4099  -26.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240  -26.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013  -24.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.74472749489669

><pIC50 value against TTDC00178>
8.22184874961636

$$$$

          11280715572D 1   1.00000     0.00000     0

 96107  0     1  0            999 V2000
    3.5792   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -2.5042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1625    1.5708    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5917   -2.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6667    1.8708    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2667   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -5.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792    2.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -1.6125    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6667    2.4583    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0667   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0875    1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2792   -6.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2792   -6.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6792    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -7.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625   -7.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -8.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -8.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042    2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042    3.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6750    0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -8.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1875    3.3583    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
    5.7792   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    3.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -5.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542   -1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1500    0.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0292    1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6750   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3500   -7.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7542   -7.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8792   -8.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5625    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2917   -2.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -7.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2042   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6500    2.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3167   -6.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7125    2.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6250   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3042   -5.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7125    3.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1250    2.1708    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  6  3  1  1     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  4  1  1     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11  2  1  0     0  0
 12  7  1  0     0  0
 13  5  1  0     0  0
 14 15  1  0     0  0
 15 12  2  0     0  0
 16  8  1  0     0  0
 17  9  1  0     0  0
 18  1  2  0     0  0
 19 31  2  0     0  0
 20  3  1  0     0  0
 21  8  1  0     0  0
  9 22  1  6     0  0
 23 13  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26 21  1  0     0  0
 27 12  1  0     0  0
 28 41  1  0     0  0
 29 10  1  0     0  0
 30 38  1  0     0  0
 31 18  1  0     0  0
 32 25  1  0     0  0
 33 26  1  0     0  0
 34 28  1  0     0  0
 35 43  1  0     0  0
 36 48  1  0     0  0
 37 47  1  0     0  0
 38 20  2  0     0  0
 16 39  1  6     0  0
 17 40  1  6     0  0
 41 24  1  0     0  0
 23 42  1  6     0  0
 43 56  2  0     0  0
 44 52  1  0     0  0
 45 51  1  0     0  0
 46 54  1  0     0  0
 47 55  2  0     0  0
 48 53  2  0     0  0
 49 15  1  0     0  0
 50 27  2  0     0  0
 51 33  2  0     0  0
 52 32  2  0     0  0
 53 32  1  0     0  0
 54 34  2  0     0  0
 55 33  1  0     0  0
 56 34  1  0     0  0
 57 40  2  0     0  0
 58 39  2  0     0  0
 59 42  2  0     0  0
 60 57  1  0     0  0
 61 59  1  0     0  0
 62 58  1  0     0  0
 63 50  1  0     0  0
 64 75  1  0     0  0
 65 73  1  0     0  0
 66 74  1  0     0  0
 67 26  2  0     0  0
 68 25  2  0     0  0
 69 28  2  0     0  0
 70 40  1  0     0  0
 71 39  1  0     0  0
 72 42  1  0     0  0
 73 72  2  0     0  0
 74 71  2  0     0  0
 75 70  2  0     0  0
 76 18  1  0     0  0
 77 20  1  0     0  0
 78 19  1  0     0  0
 79 27  1  0     0  0
 80 36  1  0     0  0
 81 37  1  0     0  0
 82 35  1  0     0  0
 83 30  1  0     0  0
 84 46  1  0     0  0
 85 44  1  0     0  0
 86 47  1  0     0  0
 87 43  1  0     0  0
 88 45  1  0     0  0
 89 48  1  0     0  0
 90 61  1  0     0  0
 91 62  1  0     0  0
 92 60  1  0     0  0
 93 66  1  0     0  0
 94 65  1  0     0  0
 95 64  1  0     0  0
 96 63  1  0     0  0
 19  4  1  0     0  0
 11 16  1  0     0  0
 10 30  2  0     0  0
 24 29  1  0     0  0
 14 17  1  0     0  0
 37 45  2  0     0  0
 66 62  2  0     0  0
 63 49  2  0     0  0
 65 61  2  0     0  0
 36 44  2  0     0  0
 64 60  2  0     0  0
 35 46  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.69897000433602

><pIC50 value against TTDC00178>
5.69897000433602

$$$$

  CDK    6/4/10,11:41

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.6109  -15.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097  -16.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244  -16.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409  -16.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226  -14.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391  -15.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547  -14.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187  -14.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955  -14.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963  -14.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949  -16.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943  -17.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795  -17.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785  -18.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930  -19.0612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102  -18.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077  -17.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242  -17.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374  -16.9902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659  -17.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494  -17.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630  -17.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782  -17.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918  -17.4040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841  -16.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936  -16.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113  -16.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148  -17.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007  -17.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233  -16.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187  -15.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.65757731917779

><pIC50 value against TTDC00178>
7.3767507096021

$$$$

  CDK    6/4/10,11:41

 32 35  0  0  0  0  0  0  0  0999 V2000
   14.2319  -14.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2307  -15.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9456  -16.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6620  -15.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9438  -14.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6603  -14.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2760  -14.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9399  -13.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1166  -13.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5173  -14.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5159  -16.0809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5153  -16.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8004  -17.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7994  -18.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5141  -18.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2312  -18.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2287  -17.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9453  -16.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6586  -16.4833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0867  -16.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3714  -17.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6577  -16.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9425  -17.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2288  -16.8972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365  -16.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5269  -15.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093  -16.0620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8057  -16.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199  -17.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0971  -15.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1018  -14.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3803  -16.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  2  0  0  0  0 
 30 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.4089353929735

><pIC50 value against TTDC00178>
7.42021640338319

$$$$

  SciTegic01161211242D

 32 36  0  0  0  0            999 V2000
   -0.4264   -6.8125    0.0000 C   0  0
   -0.4276   -7.6398    0.0000 C   0  0
    0.2872   -8.0527    0.0000 C   0  0
    1.0037   -7.6394    0.0000 C   0  0
    1.0008   -6.8088    0.0000 C   0  0
    0.2854   -6.3997    0.0000 C   0  0
    0.2829   -5.5748    0.0000 C   0  0
    1.0069   -5.1793    0.0000 C   0  0
    1.7092   -5.6110    0.0000 C   0  0
    2.4327   -5.2162    0.0000 C   0  0
    1.0226   -4.3585    0.0000 C   0  0
    1.7410   -3.9616    0.0000 C   0  0
    2.4489   -4.3887    0.0000 C   0  0
    3.0739   -3.8474    0.0000 C   0  0
    2.7522   -3.0857    0.0000 C   0  0
    1.9285   -3.1564    0.0000 C   0  0
    1.7115   -6.3924    0.0000 C   0  0
    2.4244   -5.9773    0.0000 C   0  0
    0.3160   -3.9325    0.0000 C   0  0
   -1.1410   -6.4001    0.0000 C   0  0
   -1.3928   -5.6152    0.0000 C   0  0
   -2.2178   -5.6165    0.0000 C   0  0
   -2.4714   -6.4016    0.0000 S   0  0
   -1.8031   -6.8853    0.0000 C   0  0
   -2.6335   -4.9040    0.0000 C   0  0
   -3.8741   -4.1882    0.0000 C   0  0
   -4.6955   -4.1894    0.0000 C   0  0
   -4.6949   -5.6184    0.0000 C   0  0
   -3.8673   -5.6188    0.0000 C   0  0
   -3.4585   -4.9072    0.0000 N   0  0
   -5.1090   -4.9037    0.0000 N   0  0
   -5.9340   -4.9037    0.0000 C   0  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  7  8  1  0
 17 18  3  0
  5 17  1  0
  8  9  2  0
 11 19  1  0
  4  5  1  0
  1 20  1  0
 20 21  1  0
  9 10  1  0
 10 13  2  0
  2  3  1  0
 12 11  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 11  8  1  0
 22 25  1  0
 12 13  1  0
 25 30  1  0
 30 26  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 30 29  1  0
 26 27  1  0
 27 31  1  0
 31 28  1  0
 28 29  1  0
 31 32  1  0
M  END

><pIC50 value against TTDC00077>
8.01322826573375

><pIC50 value against TTDC00178>
8.30980391997149

$$$$

          11280715372D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.1417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -0.5250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3292    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792    2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    2.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -1.0167    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3417    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    3.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5417    2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1500   -4.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3125    0.7458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -3.2542    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8542   -4.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2292    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14 23  1  0     0  0
 15 12  1  0     0  0
 16  4  1  0     0  0
 17 13  1  0     0  0
 18  7  2  0     0  0
 19  6  2  0     0  0
 20 14  2  0     0  0
 21 16  2  0     0  0
 22  5  1  0     0  0
 23 30  1  0     0  0
 24 14  1  0     0  0
 25 10  2  0     0  0
 26 11  2  0     0  0
 27 22  1  0     0  0
 28 15  1  0     0  0
 29 17  1  0     0  0
 30 27  1  0     0  0
 31 16  1  0     0  0
 32 25  1  0     0  0
 33 26  1  0     0  0
 34 28  2  0     0  0
 35 29  2  0     0  0
 10 11  1  0     0  0
 15 17  2  0     0  0
 32 33  2  0     0  0
  7  9  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.52287874528034

><pIC50 value against TTDC00178>
6.52287874528034

$$$$

          08180812472D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
   -3.2862  -21.2070    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5692  -20.7933    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5720  -19.9621    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2880  -19.5527    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0016  -20.7937    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0004  -19.9688    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7846  -19.7127    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2706  -20.3794    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7866  -21.0474    0.0000 S   0  0  0  0  0  0           0  0  0
   -6.1001  -20.3806    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5062  -19.6634    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.3327  -19.6617    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.7436  -20.3768    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.3342  -21.0948    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5064  -21.0928    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8586  -19.5466    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1467  -19.1276    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2918  -18.7270    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0088  -18.3175    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0112  -17.4937    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4349  -18.3304    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7182  -18.7361    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4414  -17.5004    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7286  -17.0852    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9033  -16.2791    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7240  -16.1960    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0614  -16.9509    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2980  -17.0777    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5811  -17.4873    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  8 10  1  0     0  0
  3  4  2  0     0  0
  3 16  1  0     0  0
  6  7  1  0     0  0
 16 17  3  0     0  0
  7  8  2  0     0  0
  4 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
 20 24  1  0     0  0
  4  6  1  0     0  0
 23 21  1  0     0  0
  5  6  2  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
 23 24  2  0     0  0
 10 11  2  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
  5  1  1  0     0  0
 12 13  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
  2  3  1  0     0  0
 20 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00077>
5.48148606012211

><pIC50 value against TTDC00178>
6.08092190762393

$$$$

          11280714512D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    6.1792   -2.5250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -2.5250    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7042   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -2.5292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.4292   -2.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9917   -6.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4542   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7125   -3.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -5.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4250   -6.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9167   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5667   -2.9375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.1417   -2.9375    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5917   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -0.4625    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  1  1  0     0  0
  5 12  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
  6 11  1  6     0  0
 12 21  1  0     0  0
 13  5  1  0     0  0
 14  1  1  0     0  0
 15  6  1  0     0  0
 16 11  1  0     0  0
  4 17  1  1     0  0
 18 22  1  0     0  0
 19  7  1  0     0  0
 20 14  1  0     0  0
 21 26  1  0     0  0
 22 19  1  0     0  0
 23 16  2  0     0  0
 24 16  1  0     0  0
 19 25  1  6     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 23  1  0     0  0
 29 27  1  0     0  0
 17 20  1  0     0  0
 28 29  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6.55129368009492

><pIC50 value against TTDC00178>
6.55129368009492

$$$$

  CDK    6/4/10,11:41

 35 38  0  0  0  0  0  0  0  0999 V2000
   14.9850    1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9838    0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6985    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4150    0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967    2.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4132    1.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0288    2.3764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6929    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8696    3.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2704    2.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2690    0.5857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2684   -0.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5536   -0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5526   -1.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2671   -1.8877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9843   -1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9818   -0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6983   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4115    0.1834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8399   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247   -0.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4110   -0.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6959   -0.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9823   -0.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9900    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2804    1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5628    0.6047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5593   -0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2733   -0.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8507    1.0211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1340    0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577    1.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4219    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1293   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 30 32  2  0  0  0  0 
  4  6  1  0  0  0  0 
 30 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 31 34  1  0  0  0  0 
  6  7  1  0  0  0  0 
 31 35  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.09151498112135

><pIC50 value against TTDC00178>
7.95860731484177

$$$$

          11280715092D 1   1.00000     0.00000     0

 36 43  0     1  0            999 V2000
   -0.2375   -0.2375    0.0000 C   0  0  2  0  0  0           0  0  0
    0.1042    0.5750    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8333    0.5708    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4583    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6583   -0.2375    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6958    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625    2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -1.0625    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7667    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    3.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708    3.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9500   -1.4667    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2083    3.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208    3.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5875   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500   -2.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4792   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9125    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9958    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833    2.3583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2333   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14 10  2  0     0  0
 15  1  1  0     0  0
 16 13  2  0     0  0
 17 20  1  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
 20 15  1  0     0  0
 21 12  1  0     0  0
 22 10  1  0     0  0
 23 14  1  0     0  0
 24 18  2  0     0  0
  1 25  1  6     0  0
 20 26  1  1     0  0
 15 27  1  1     0  0
 28 29  1  0     0  0
 29 22  2  0     0  0
 30 13  1  0     0  0
 31 16  1  0     0  0
 32 28  1  0     0  0
 33 26  1  0     0  0
 34 27  1  0     0  0
 35 30  2  0     0  0
 36 35  1  0     0  0
  7 17  1  0     0  0
 16  9  1  0     0  0
  3  5  1  0     0  0
  8 14  1  0     0  0
 36 31  2  0     0  0
 11  8  2  0     0  0
 19 18  1  0     0  0
 28 23  2  0     0  0
M  END

><pIC50 value against TTDC00077>
8.65757731917779

><pIC50 value against TTDC00178>
8.65757731917779

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
    4.2951   -1.7821    0.0000 N   0  0
    3.5797   -2.1895    0.0000 C   0  0
    3.5720   -3.0108    0.0000 C   0  0
    4.2817   -3.4321    0.0000 C   0  0
    5.0009   -3.0259    0.0000 C   0  0
    5.0103   -2.1983    0.0000 C   0  0
    4.3008   -0.9571    0.0000 C   0  0
    5.0182   -0.5496    0.0000 C   0  0
    5.0194    0.2792    0.0000 C   0  0
    5.7331   -0.9610    0.0000 N   0  0
    6.4495   -0.5477    0.0000 C   0  0
    6.4466    0.2828    0.0000 C   0  0
    5.7313    0.6920    0.0000 C   0  0
    7.1646   -0.9591    0.0000 C   0  0
    7.8784   -0.5454    0.0000 C   0  0
    8.5936   -0.9568    0.0000 C   0  0
    8.5902   -1.7803    0.0000 C   0  0
    9.3045   -2.1916    0.0000 N   0  0
   10.0193   -1.7779    0.0000 C   0  0
   10.0153   -0.9486    0.0000 C   0  0
    9.3005   -0.5410    0.0000 C   0  0
   10.7233   -0.5308    0.0000 C   0  0
   11.4357   -0.1147    0.0000 N   0  0
    9.2949    0.2839    0.0000 N   0  0
   10.0066    0.7012    0.0000 C   0  0
   10.7196    0.2900    0.0000 C   0  0
   11.4308    0.7066    0.0000 C   0  0
    9.9952    1.5210    0.0000 C   0  0
    9.2758    1.9247    0.0000 C   0  0
   10.8713    2.7547    0.0000 C   0  0
   10.7034    1.9399    0.0000 C   0  0
   11.4276    1.5292    0.0000 C   0  0
   12.0412    2.0922    0.0000 N   0  0
   11.6941    2.8490    0.0000 C   0  0
  7  8  1  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  9  8  2  0
 18 19  2  0
  2  3  1  0
 19 20  1  0
  8 10  1  0
 20 21  2  0
 21 16  1  0
  3  4  1  0
 10 11  2  0
 22 23  3  0
 20 22  1  0
  4  5  1  0
 21 24  1  0
 11 12  1  0
 24 25  1  0
  5  6  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
 27 32  2  0
 13  9  1  0
 31 28  2  0
 28 25  1  0
  1  2  1  0
 28 29  1  0
 31 32  1  0
 11 14  1  0
  7  1  1  0
 14 15  2  0
 15 16  1  0
 30 31  1  0
 32 33  1  0
 33 34  1  0
 34 30  2  0
M  END

><pIC50 value against TTDC00077>
7.21467016498923

><pIC50 value against TTDC00178>
8.36653154442041

$$$$

          11280715152D 1   1.00000     0.00000     0

 25 29  0     0  0            999 V2000
    2.7292    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125    1.0708    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0625    0.0083    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4750    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500    2.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1792    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    1.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542    2.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5875   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -1.1417    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  2  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  9  2  0     0  0
 13  8  2  0     0  0
 14 11  2  0     0  0
 15 10  2  0     0  0
 16  6  2  0     0  0
 17  5  2  0     0  0
 18 11  1  0     0  0
 19 10  1  0     0  0
 20 15  1  0     0  0
 21 14  1  0     0  0
 22 19  2  0     0  0
 23 18  2  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
  7  6  1  0     0  0
 15 13  1  0     0  0
 14 12  1  0     0  0
 25 20  2  0     0  0
 24 21  2  0     0  0
M  END

><pIC50 value against TTDC00077>
8

><pIC50 value against TTDC00178>
8

$$$$

          11280714542D 1   1.00000     0.00000     0

 68 76  0     1  0            999 V2000
    5.5542   -3.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5875   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -2.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3042   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -4.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6417   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7125   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6375   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -1.1750    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6417   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4667   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -5.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -5.7500    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2042   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -7.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7125   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4250   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6792   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5292   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4750   -4.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7000   -8.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8792    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7250    0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4375    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8667   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4958   -6.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4958   -7.1875    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8500   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3042    1.4708    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8625   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9750   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083   -8.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4875   -4.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8542   -6.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9292   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -9.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4250   -7.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -1.1667    0.0000 H   0  0  0  0  0  0           0  0  0
  2 21  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 13  1  0     0  0
  6  8  1  0     0  0
  7  5  2  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10 15  2  0     0  0
 11 10  1  0     0  0
 12 17  1  0     0  0
 13 18  1  0     0  0
 14  1  1  0     0  0
 15 23  1  0     0  0
 16 27  1  0     0  0
 17  3  1  0     0  0
 18  1  1  0     0  0
 19 38  1  0     0  0
 20  2  2  0     0  0
 21  3  1  0     0  0
 22 14  1  0     0  0
 23 22  1  0     0  0
 24  6  1  0     0  0
 25  8  2  0     0  0
 26  7  1  0     0  0
 27 33  1  0     0  0
 28 20  1  0     0  0
 29 25  1  0     0  0
 30 11  2  0     0  0
 31 10  1  0     0  0
 32  9  2  0     0  0
 33 34  1  0     0  0
 34 14  1  0     0  0
 35 30  1  0     0  0
 36 44  1  0     0  0
 37 32  1  0     0  0
 38 45  1  0     0  0
 39 16  2  0     0  0
 40 15  1  0     0  0
 41 19  2  0     0  0
 42 39  1  0     0  0
 43 41  1  0     0  0
 44 40  2  0     0  0
 45 46  1  0     0  0
 46 34  1  0     0  0
 47 13  2  0     0  0
 48 12  2  0     0  0
 49 23  2  0     0  0
 50 27  2  0     0  0
 51 38  2  0     0  0
 52 20  1  0     0  0
 53 24  1  0     0  0
 54 25  1  0     0  0
 55 26  1  0     0  0
 56 31  1  0     0  0
 57 30  1  0     0  0
 58 32  1  0     0  0
 59 28  1  0     0  0
 60 29  1  0     0  0
 21 61  1  1     0  0
 62 35  1  0     0  0
 63 36  1  0     0  0
 64 37  1  0     0  0
 65 44  1  0     0  0
 66 43  1  0     0  0
 67 42  1  0     0  0
 21 68  1  6     0  0
  4 12  1  0     0  0
  4  6  2  0     0  0
 16  9  1  0     0  0
 24 28  2  0     0  0
 26 29  2  0     0  0
 11 19  1  0     0  0
 37 42  2  0     0  0
 31 36  2  0     0  0
 43 35  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.39794000867204

><pIC50 value against TTDC00178>
5.39794000867204

$$$$

  CDK    9/16/09,10:0

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.7143   -3.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -4.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -4.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -4.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -3.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -2.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214   -2.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -2.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002   -3.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -4.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -5.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969   -7.1673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137   -6.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -5.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240   -5.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358   -5.0973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -6.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -5.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -5.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -6.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053   -7.0080    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -6.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234   -5.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -5.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616   -6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -7.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861   -6.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6981   -5.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227   -5.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
 15 12  1  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  3  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  5  1  1  0  0  0  0 
  1 10  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  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 19  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 
 21 23  1  0  0  0  0 
 18 13  2  0  0  0  0 
 26 29  1  0  0  0  0 
  1  2  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 
  3  4  2  0  0  0  0 
 30 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.05551732784983

><pIC50 value against TTDC00178>
7.85387196432176

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
   -1.7187   -4.6016    0.0000 C   0  0
   -1.7187   -5.4266    0.0000 C   0  0
   -1.0088   -5.8346    0.0000 C   0  0
   -0.2944   -5.4266    0.0000 C   0  0
   -0.2944   -4.6016    0.0000 C   0  0
   -1.0088   -4.1846    0.0000 C   0  0
    0.4176   -5.8403    0.0000 C   0  0
    1.1308   -5.4289    0.0000 C   0  0
    1.8472   -5.8425    0.0000 C   0  0
    1.8427   -6.6653    0.0000 C   0  0
    2.5538   -7.0789    0.0000 N   0  0
    3.2726   -6.6674    0.0000 C   0  0
    3.2711   -5.8378    0.0000 C   0  0
    2.5547   -5.4284    0.0000 C   0  0
    2.5517   -4.6034    0.0000 N   0  0
    3.2673   -4.1881    0.0000 C   0  0
    3.9781   -4.5989    0.0000 C   0  0
    4.6933   -4.1844    0.0000 C   0  0
    3.2591   -3.3659    0.0000 C   0  0
    3.9664   -2.9489    0.0000 C   0  0
    4.6882   -3.3585    0.0000 C   0  0
    5.2972   -2.8010    0.0000 N   0  0
    4.9593   -2.0448    0.0000 C   0  0
    4.1372   -2.1355    0.0000 C   0  0
    2.5429   -2.9599    0.0000 C   0  0
   -2.4373   -4.1914    0.0000 S   0  0
   -3.1485   -4.6062    0.0000 N   0  0
   -2.0304   -3.4696    0.0000 O   0  0
   -2.8554   -3.4696    0.0000 O   0  0
   -3.8691   -4.1978    0.0000 C   0  0
   -4.5781   -4.6087    0.0000 C   0  0
   -4.5801   -5.4341    0.0000 N   0  0
   -3.8664   -5.8467    0.0000 C   0  0
   -3.1460   -5.4339    0.0000 C   0  0
   -5.2931   -5.8459    0.0000 C   0  0
    3.9827   -5.4237    0.0000 C   0  0
    4.7013   -5.8353    0.0000 N   0  0
  1  6  2  0
 17 18  1  0
 18 21  2  0
  8  9  1  0
 20 19  2  0
 19 16  1  0
 20 21  1  0
  2  3  2  0
  9 10  2  0
  3  4  1  0
 10 11  1  0
  4  5  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  2  0
 19 25  1  0
  5  6  1  0
  1 26  1  0
 12 13  1  0
 26 27  1  0
 26 28  2  0
 13 14  2  0
 26 29  2  0
 27 30  1  0
 14  9  1  0
  4  7  1  0
 14 15  1  0
  1  2  1  0
 27 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 15 16  1  0
 32 35  1  0
  7  8  2  0
 16 17  2  0
 13 36  1  0
 36 37  3  0
M  END

><pIC50 value against TTDC00077>
6.85387196432176

><pIC50 value against TTDC00178>
7.63827216398241

$$$$

          11280715312D 1   1.00000     0.00000     0

 33 40  0     1  0            999 V2000
    4.0542   -5.5250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1292   -5.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6917   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -2.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9917   -5.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2792   -6.2917    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7042   -6.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8167   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6125   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -6.2917    0.0000 H   0  0  0  0  0  0           0  0  0
    4.5000   -6.5042    0.0000 H   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  6  2  0     0  0
  6  8  1  0     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12 14  1  0     0  0
 13 12  1  0     0  0
 14  1  1  0     0  0
 15  1  1  0     0  0
 16  2  1  0     0  0
 17 15  2  0     0  0
 18  7  1  0     0  0
 19 10  2  0     0  0
 20  9  2  0     0  0
 21 14  1  0     0  0
 22 27  1  0     0  0
 23 15  1  0     0  0
 24 16  2  0     0  0
 25 18  2  0     0  0
 26 17  1  0     0  0
 27 21  1  0     0  0
 28 24  1  0     0  0
 29 23  2  0     0  0
 30 29  1  0     0  0
 31 25  1  0     0  0
 13 32  1  6     0  0
 14 33  1  6     0  0
  8 17  1  0     0  0
 13  2  1  0     0  0
  5  7  1  0     0  0
 26 30  2  0     0  0
 22 13  1  0     0  0
 18 16  1  0     0  0
 10 11  1  0     0  0
 28 31  2  0     0  0
M  END

><pIC50 value against TTDC00077>
7.55284196865778

><pIC50 value against TTDC00178>
7.55284196865778

$$$$

          11280715262D 1   1.00000     0.00000     0

 43 50  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -6.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5500   -7.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -8.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -9.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 18 21  1  1     0  0
 22 12  1  0     0  0
 23 21  1  0     0  0
 24 19  2  0     0  0
 10 25  1  1     0  0
  1 26  1  6     0  0
 27 14  1  0     0  0
 28 13  1  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 31 21  1  0     0  0
 32 23  1  0     0  0
 33 32  1  0     0  0
 34 25  1  0     0  0
 35 32  1  0     0  0
 36 41  1  0     0  0
 37 28  2  0     0  0
 38 37  1  0     0  0
 39 40  1  0     0  0
 40 27  2  0     0  0
 41 35  1  0     0  0
 42 36  1  0     0  0
  6 43  1  6     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
  3  5  1  0     0  0
  8 16  1  0     0  0
 29 38  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 39 30  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6.85387196432176

><pIC50 value against TTDC00178>
6.85387196432176

$$$$

          11280715262D 1   1.00000     0.00000     0

 45 53  0     1  0            999 V2000
    6.7167   -5.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0667   -4.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1292   -4.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -5.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    6.0042   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -6.2875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2042   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0042   -6.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    7.8292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -7.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2917   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7500   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5792   -7.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -6.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -9.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -9.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000  -10.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -5.4625    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 11  2  0     0  0
  9  8  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12  9  1  0     0  0
 13  8  1  0     0  0
 14  1  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17  2  1  0     0  0
 18  3  1  0     0  0
 19 16  1  0     0  0
 20 17  2  0     0  0
 21 18  2  0     0  0
 16 22  1  1     0  0
 23 22  1  0     0  0
 24 13  2  0     0  0
 25 12  2  0     0  0
 26 23  2  0     0  0
 27 23  1  0     0  0
 14 28  1  1     0  0
  1 29  1  6     0  0
 30 17  1  0     0  0
 31 18  1  0     0  0
 32 21  1  0     0  0
 33 20  1  0     0  0
 34 22  1  0     0  0
 35 27  2  0     0  0
 36 27  1  0     0  0
 37 28  1  0     0  0
 38 41  1  0     0  0
 39 40  1  0     0  0
 40 31  2  0     0  0
 41 30  2  0     0  0
 42 36  2  0     0  0
 43 35  1  0     0  0
 44 42  1  0     0  0
  6 45  1  6     0  0
  6 19  1  0     0  0
 20 11  1  0     0  0
  3  5  1  0     0  0
 10  9  2  0     0  0
 10 21  1  0     0  0
 38 33  2  0     0  0
 15 12  1  0     0  0
 39 32  2  0     0  0
 43 44  2  0     0  0
M  END

><pIC50 value against TTDC00077>
7.02227639471115

><pIC50 value against TTDC00178>
7.02227639471115

$$$$

  CDK    6/4/10,11:41

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.4068  -23.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056  -24.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204  -24.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368  -24.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186  -23.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351  -23.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507  -23.1298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146  -22.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914  -22.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922  -23.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908  -24.9205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902  -25.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246  -26.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256  -26.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890  -27.3938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061  -26.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036  -26.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201  -25.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334  -25.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382  -25.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535  -26.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671  -25.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823  -26.1504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990  -25.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039  -26.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3147  -26.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044  -27.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851  -26.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0327  -27.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 23 28  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.11918640771921

><pIC50 value against TTDC00178>
6.85387196432176

$$$$

  SciTegic01161211242D

 28 31  0  0  0  0            999 V2000
    0.7090   -0.8591    0.0000 C   0  0
    1.4290   -1.2839    0.0000 C   0  0
    2.1446   -0.8749    0.0000 N   0  0
    2.1483   -0.0490    0.0000 C   0  0
    1.4317    0.3662    0.0000 C   0  0
    0.7189   -0.0431    0.0000 C   0  0
    0.0044    0.3694    0.0000 N   0  0
    0.0044    1.1963    0.0000 C   0  0
    0.7258    1.6040    0.0000 C   0  0
    0.7287    2.4270    0.0000 C   0  0
   -0.7022    1.6044    0.0000 C   0  0
   -1.3205    2.9847    0.0000 C   0  0
   -0.7039    2.4279    0.0000 C   0  0
    0.0161    2.8436    0.0000 C   0  0
   -0.1581    3.6568    0.0000 N   0  0
   -0.9854    3.7408    0.0000 C   0  0
    1.4317    1.1912    0.0000 C   0  0
    1.4317    2.0162    0.0000 N   0  0
   -0.0055   -1.2716    0.0000 C   0  0
   -0.0055   -2.0932    0.0000 C   0  0
   -0.7214   -2.5065    0.0000 C   0  0
   -1.4325   -2.0907    0.0000 C   0  0
   -2.1468   -2.5017    0.0000 C   0  0
   -2.1483   -3.3276    0.0000 C   0  0
   -1.4293   -3.7408    0.0000 C   0  0
   -0.7178   -3.3274    0.0000 C   0  0
   -1.4167    1.1919    0.0000 C   0  0
    1.4432    2.8395    0.0000 Cl  0  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
  7  8  1  0
  5 17  1  0
 17 18  3  0
  8  9  2  0
  1 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
 10 14  2  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 13 11  2  0
 23 24  2  0
 11  8  1  0
 24 25  1  0
 13 14  1  0
 25 26  2  0
 26 21  1  0
  5  6  2  0
  6  1  1  0
 11 27  1  0
 10 28  1  0
M  END

><pIC50 value against TTDC00077>
6.05551732784983

><pIC50 value against TTDC00178>
7.11350927482752

$$$$

  SciTegic01161211242D

 22 22  0  0  0  0            999 V2000
    1.2964   -2.9981    0.0000 S   0  0
   -0.0028   -3.7494    0.0000 N   0  0
    1.2964   -1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    2.3358   -3.5978    0.0000 O   0  0
    1.2970   -4.1981    0.0000 O   0  0
   -0.0019   -5.2494    0.0000 C   0  0
   -2.6000   -5.2510    0.0000 N   0  0
   -1.3024   -3.0002    0.0000 C   0  0
   -2.6111    0.7486    0.0000 N   0  0
    0.0000    0.7486    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
   -1.3005   -6.0002    0.0000 C   0  0
    7.5964   -2.2515    0.0000 Cl  0  0
    5.0964   -2.2515    0.0000 Cl  0  0
   -2.6009   -3.7510    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
    1.0377   -5.8487    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  1  5  2  0
  1  6  2  0
  2  7  1  0
  2  9  1  0
  4 11  1  0
  3 12  2  0
  7 13  1  0
  8 13  1  0
  8 16  1  0
  9 16  1  0
 10 17  1  0
 11 17  2  0
  4 18  2  0
 12 19  1  0
 10 20  2  0
 18 20  1  0
  7 21  1  0
 11 22  1  0
 19 22  2  0
M  END

><pIC50 value against TTDC00077>
5.22184874961636

><pIC50 value against TTDC00178>
5.22184874961636

$$$$

  SciTegic01161211242D

 28 31  0  0  0  0            999 V2000
   -2.1098  -25.7500    0.0000 C   0  0
   -2.1098  -26.5761    0.0000 C   0  0
   -1.3955  -26.9874    0.0000 N   0  0
   -0.6807  -26.5737    0.0000 C   0  0
   -0.6847  -25.7444    0.0000 C   0  0
   -1.3995  -25.3369    0.0000 C   0  0
   -1.4031  -24.5119    0.0000 N   0  0
   -0.6891  -24.0986    0.0000 C   0  0
    0.0243  -24.5141    0.0000 C   0  0
    0.7379  -24.1015    0.0000 C   0  0
   -0.6932  -23.2790    0.0000 C   0  0
    0.1886  -22.0511    0.0000 C   0  0
    0.0174  -22.8641    0.0000 C   0  0
    0.7388  -23.2774    0.0000 C   0  0
    1.3541  -22.7178    0.0000 N   0  0
    1.0107  -21.9605    0.0000 C   0  0
    0.0277  -25.3283    0.0000 C   0  0
    0.7357  -24.9105    0.0000 N   0  0
   -2.8249  -25.3386    0.0000 C   0  0
   -3.5387  -25.7522    0.0000 C   0  0
   -4.2531  -25.3332    0.0000 C   0  0
   -4.2513  -24.5104    0.0000 C   0  0
   -4.9656  -24.0991    0.0000 C   0  0
   -5.6804  -24.5128    0.0000 C   0  0
   -5.6764  -25.3421    0.0000 C   0  0
   -4.9616  -25.7496    0.0000 C   0  0
   -1.4097  -22.8701    0.0000 C   0  0
    1.4522  -24.5141    0.0000 C   0  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
  7  8  1  0
  5 17  1  0
 17 18  3  0
  8  9  2  0
  1 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
 10 14  2  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 13 11  2  0
 23 24  2  0
 11  8  1  0
 24 25  1  0
 13 14  1  0
 25 26  2  0
 26 21  1  0
  5  6  2  0
 11 27  1  0
  6  1  1  0
 10 28  1  0
M  END

><pIC50 value against TTDC00077>
5.85387196432176

><pIC50 value against TTDC00178>
7.46852108295774

$$$$

          11280715572D 1   1.00000     0.00000     0

 90102  0     1  0            999 V2000
    6.8792   -1.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6500    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -0.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3625    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6042   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2625   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -8.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -1.9000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4792   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7125   -0.2500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0583   -4.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -6.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1625   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917    0.5750    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7042   -1.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6042    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3250    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8375   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3250    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9792   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -2.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8750   -2.7250    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1708   -9.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9792   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -8.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -9.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -9.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2625   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -7.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4375   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9625    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8375   -1.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -9.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9375    2.7333    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0417   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7917    2.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6042    2.3208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2458   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6917   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0083   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6375   -5.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1833   -5.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0375    1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3542    3.5583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0667    0.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6917   -3.9917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8333   -9.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2625   -4.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4542  -10.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6750    1.3750    0.0000 H   0  0  0  0  0  0           0  0  0
  2 33  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 15  2  0     0  0
  6 16  2  0     0  0
  7 21  1  0     0  0
  8  5  1  0     0  0
  9  8  1  0     0  0
 10 42  1  0     0  0
 11 29  1  0     0  0
 12 14  1  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15 18  1  0     0  0
 16 19  1  0     0  0
 17 13  1  0     0  0
 18 25  1  0     0  0
 19 31  1  0     0  0
 20 28  1  0     0  0
 21 27  1  0     0  0
 22  5  1  0     0  0
 23  6  1  0     0  0
 24  1  1  0     0  0
 25 35  1  0     0  0
 26 43  1  0     0  0
 27  1  1  0     0  0
 28  3  1  0     0  0
 29 22  1  0     0  0
 30 10  1  0     0  0
 31 54  1  0     0  0
 32  2  2  0     0  0
 33  3  1  0     0  0
 34 24  1  0     0  0
 35 34  1  0     0  0
 36 15  1  0     0  0
 37 16  1  0     0  0
 38 14  1  0     0  0
 39 12  1  0     0  0
 40 13  2  0     0  0
 41 37  2  0     0  0
 42 36  2  0     0  0
 43 49  1  0     0  0
 44 32  1  0     0  0
 45 38  2  0     0  0
 46 19  2  0     0  0
 47 18  2  0     0  0
 48 17  2  0     0  0
 49 50  1  0     0  0
 50 24  1  0     0  0
 51 59  2  0     0  0
 52 48  1  0     0  0
 53 58  2  0     0  0
 54 61  1  0     0  0
 55 25  2  0     0  0
 56 26  2  0     0  0
 57 31  2  0     0  0
 58 55  1  0     0  0
 59 57  1  0     0  0
 60 56  1  0     0  0
 61 62  1  0     0  0
 62 50  1  0     0  0
 63 20  2  0     0  0
 64 23  2  0     0  0
 65 22  2  0     0  0
 66 21  2  0     0  0
 67 35  2  0     0  0
 68 43  2  0     0  0
 69 54  2  0     0  0
 70 32  1  0     0  0
 71 40  1  0     0  0
 72 39  1  0     0  0
 73 36  1  0     0  0
 74 38  1  0     0  0
 75 37  1  0     0  0
 76 47  1  0     0  0
 77 48  1  0     0  0
 78 46  1  0     0  0
 79 42  1  0     0  0
 80 41  1  0     0  0
 81 45  1  0     0  0
 82 44  1  0     0  0
 33 83  1  6     0  0
 84 53  1  0     0  0
 85 52  1  0     0  0
 86 51  1  0     0  0
 87 58  1  0     0  0
 88 60  1  0     0  0
 89 59  1  0     0  0
 33 90  1  1     0  0
 20  4  1  0     0  0
 12  4  2  0     0  0
 26 17  1  0     0  0
 44 39  2  0     0  0
 45 40  1  0     0  0
 52 60  2  0     0  0
 47 53  1  0     0  0
 51 46  1  0     0  0
  8 10  2  0     0  0
  9  6  1  0     0  0
 41 11  1  0     0  0
 30 23  1  0     0  0
 11  9  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.39794000867204

><pIC50 value against TTDC00178>
5.39794000867204

$$$$

  SciTegic01161211252D

 36 40  0  0  0  0            999 V2000
   -1.4710  -10.9138    0.0000 C   0  0
   -1.4710  -11.7406    0.0000 C   0  0
   -0.7543  -12.1473    0.0000 C   0  0
   -0.0422  -11.7406    0.0000 C   0  0
   -0.0422  -10.9138    0.0000 C   0  0
   -0.7543  -10.4981    0.0000 C   0  0
    0.6720  -12.1530    0.0000 C   0  0
    1.3875  -11.7429    0.0000 C   0  0
    2.1016  -12.1552    0.0000 C   0  0
    2.0971  -12.9799    0.0000 C   0  0
    2.8149  -13.3967    0.0000 N   0  0
    3.5314  -12.9820    0.0000 C   0  0
    3.5299  -12.1505    0.0000 C   0  0
    2.8160  -11.7424    0.0000 C   0  0
    2.8128  -10.9155    0.0000 N   0  0
    3.5262  -10.5016    0.0000 C   0  0
    4.2393  -10.9110    0.0000 C   0  0
    4.9565  -10.4979    0.0000 C   0  0
    3.5180   -9.6775    0.0000 C   0  0
    4.2275   -9.2573    0.0000 C   0  0
    4.9515   -9.6702    0.0000 C   0  0
    5.5632   -9.1099    0.0000 N   0  0
    5.2219   -8.3561    0.0000 C   0  0
    4.3978   -8.4466    0.0000 C   0  0
    2.7995   -9.2682    0.0000 C   0  0
   -2.1851  -12.1530    0.0000 S   0  0
   -2.9007  -11.7429    0.0000 N   0  0
   -2.9854  -10.9163    0.0000 C   0  0
   -3.7973  -10.7477    0.0000 C   0  0
   -4.2073  -11.4633    0.0000 C   0  0
   -3.6559  -12.0750    0.0000 C   0  0
   -2.6040  -12.8691    0.0000 O   0  0
   -1.6035  -12.7366    0.0000 O   0  0
    1.3807  -13.3929    0.0000 C   0  0
    4.2437  -11.7377    0.0000 C   0  0
    4.9623  -12.1519    0.0000 N   0  0
 16 17  2  0
  1  6  2  0
 17 18  1  0
 18 21  2  0
  8  9  1  0
 20 19  2  0
 19 16  1  0
 20 21  1  0
  2  3  2  0
  9 10  2  0
  3  4  1  0
 10 11  1  0
  4  5  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  2  0
 19 25  1  0
  5  6  1  0
  2 26  1  0
 12 13  1  0
 26 27  1  0
 27 28  1  0
 13 14  2  0
 14  9  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
  4  7  1  0
 26 32  2  0
 14 15  1  0
 26 33  2  0
  1  2  1  0
 10 34  1  0
 15 16  1  0
  7  8  2  0
 13 35  1  0
 35 36  3  0
M  END

><pIC50 value against TTDC00077>
6.07058107428571

><pIC50 value against TTDC00178>
8.61978875828839

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
   -1.3583  -11.4122    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0751  -11.8206    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7248  -12.5577    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8798  -12.5861    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5818  -11.6635    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0711   -9.3681    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3590   -8.9513    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6469   -9.3681    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5916  -10.3439    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7712  -10.3409    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7789   -9.3741    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0655   -8.9562    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0683  -10.1919    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7756  -10.6011    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7749  -11.4200    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3590  -10.6015    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1064  -11.0006    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4964   -8.9666    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3590   -8.1262    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6444   -7.7136    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0736   -7.7136    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7876   -8.9588    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2080   -9.3843    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2377   -9.9514    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1773  -13.2476    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5960  -13.8270    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.7671  -12.6560    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6183  -13.9451    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
 15  2  1  0     0  0
 16  1  1  0     0  0
  8  7  1  0     0  0
  2  3  1  0     0  0
  5 17  1  0     0  0
 17  9  2  0     0  0
  9 16  1  0     0  0
  3  4  2  0     0  0
 11 18  1  6     0  0
  4  5  1  0     0  0
  7 19  1  1     0  0
  5  1  1  0     0  0
 19 20  1  0     0  0
  6 13  1  0     0  0
 19 21  1  0     0  0
  8 12  1  0     0  0
  6 22  1  0     0  0
  9 10  1  0     0  0
 18 23  1  0     0  0
 10 11  1  0     0  0
  8 24  2  0     0  0
 11 12  1  0     0  0
  3 25  1  0     0  0
  1  2  2  0     0  0
 25 26  1  0     0  0
 16 13  2  0     0  0
 25 27  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDC00077>
7.28316227670048

><pIC50 value against TTDC00178>
7.29157909986529

$$$$

          11280714462D 1   1.00000     0.00000     0

 26 26  0     1  0            999 V2000
    5.2417   -7.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -6.8875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7167   -8.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167   -7.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5042   -7.9792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1917   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9417   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -7.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6167   -6.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9500   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -8.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -9.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0167   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375    2.7458    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
  4  6  1  1     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  7  2  0     0  0
  2 10  1  6     0  0
  5 11  1  6     0  0
 12 11  1  0     0  0
 13  7  1  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 23  1  0     0  0
 17 25  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 24 14  1  0     0  0
 25 24  1  0     0  0
 26 15  1  0     0  0
  4  5  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.22184874961636

><pIC50 value against TTDC00178>
6.22184874961636

$$$$

          11280715272D 1   1.00000     0.00000     0

 41 47  0     1  0            999 V2000
    4.0792    1.9333    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -1.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7417    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -2.9292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9292    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7417   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    2.7458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8917   -3.0000    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7292   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -3.7542    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5917   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167    1.7458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542    1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542    3.1708    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0667   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1042   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9917   -1.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5292   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542    3.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4292    4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4667    2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    3.9833    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  9  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8 12  1  0     0  0
  9  6  2  0     0  0
 10 14  2  0     0  0
 11  2  1  1     0  0
 12  7  2  0     0  0
 13  8  1  0     0  0
 14  9  1  0     0  0
 15 17  2  0     0  0
 16 11  1  0     0  0
 17 12  1  0     0  0
 18 11  1  0     0  0
 19  1  1  0     0  0
 20 16  1  0     0  0
 21 10  1  0     0  0
 22 18  1  0     0  0
 23 15  1  0     0  0
 24 14  1  0     0  0
 25  3  2  0     0  0
 26  4  2  0     0  0
 27 17  1  0     0  0
 28 19  1  0     0  0
 29 31  1  0     0  0
 30 32  1  0     0  0
 31 24  2  0     0  0
 32 27  2  0     0  0
 22 33  1  6     0  0
 20 34  1  1     0  0
 35 29  1  0     0  0
 36 30  1  0     0  0
 37 34  1  0     0  0
 38 40  1  0     0  0
 39 41  1  0     0  0
 40 28  1  0     0  0
 41 28  1  0     0  0
  6  7  1  0     0  0
  5  8  2  0     0  0
 10  2  1  0     0  0
 13 15  1  0     0  0
 29 21  2  0     0  0
 23 30  2  0     0  0
 20 22  1  0     0  0
M  END

><pIC50 value against TTDC00077>
5.52287874528034

><pIC50 value against TTDC00178>
5.52287874528034

$$$$

  CDK    6/4/10,11:41

 38 42  0  0  0  0  0  0  0  0999 V2000
    3.0652   -5.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -6.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789   -6.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   -6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771   -4.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -5.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093   -4.6234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733   -3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500   -3.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -4.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493   -6.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -7.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -7.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -8.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474   -8.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -8.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -7.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919   -6.8166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -7.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -7.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089   -7.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242   -7.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379   -7.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302   -6.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -5.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -6.3953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609   -7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -7.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695   -5.9788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625   -5.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583   -5.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910   -7.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -6.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903   -5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097   -6.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2137   -7.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030   -7.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 34  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  2  0  0  0  0 
 30 32  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  2  0  0  0  0 
  6  7  1  0  0  0  0 
 34 35  1  0  0  0  0 
 16 17  2  0  0  0  0 
 35 36  2  0  0  0  0 
 17 12  1  0  0  0  0 
 36 37  1  0  0  0  0 
  7  8  1  0  0  0  0 
 37 38  2  0  0  0  0 
 38 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.38721614328026

><pIC50 value against TTDC00178>
7.30102999566398

$$$$

          11280715262D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00077>
7.50863830616573

><pIC50 value against TTDC00178>
7.50863830616573

$$$$

  SciTegic01161211242D

 27 30  0  0  0  0            999 V2000
   -1.8473  -19.0750    0.0000 C   0  0
   -1.8473  -19.9011    0.0000 C   0  0
   -1.1330  -20.3124    0.0000 N   0  0
   -0.4182  -19.8987    0.0000 C   0  0
   -0.4222  -19.0694    0.0000 C   0  0
   -1.1370  -18.6619    0.0000 C   0  0
   -1.1406  -17.8369    0.0000 N   0  0
   -0.4266  -17.4236    0.0000 C   0  0
    0.2868  -17.8391    0.0000 C   0  0
    1.0004  -17.4265    0.0000 C   0  0
   -0.4307  -16.6040    0.0000 C   0  0
    0.4511  -15.3761    0.0000 C   0  0
    0.2799  -16.1891    0.0000 C   0  0
    1.0013  -16.6024    0.0000 C   0  0
    1.6166  -16.0428    0.0000 N   0  0
    1.2732  -15.2855    0.0000 C   0  0
    0.2902  -18.6533    0.0000 C   0  0
    0.9982  -18.2355    0.0000 N   0  0
   -2.5624  -18.6636    0.0000 C   0  0
   -3.2762  -19.0772    0.0000 C   0  0
   -3.9906  -18.6582    0.0000 C   0  0
   -3.9888  -17.8354    0.0000 C   0  0
   -4.7031  -17.4241    0.0000 C   0  0
   -5.4179  -17.8378    0.0000 C   0  0
   -5.4139  -18.6671    0.0000 C   0  0
   -4.6991  -19.0746    0.0000 C   0  0
    1.6815  -14.5686    0.0000 C   0  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
  7  8  1  0
  5 17  1  0
 17 18  3  0
  8  9  2  0
  1 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
 10 14  2  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 13 11  2  0
 23 24  2  0
 11  8  1  0
 24 25  1  0
 13 14  1  0
 25 26  2  0
 26 21  1  0
  5  6  2  0
 16 27  1  0
M  END

><pIC50 value against TTDC00077>
6.09691001300806

><pIC50 value against TTDC00178>
6.44369749923271

$$$$

          11280714502D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    6.3375   -1.5792    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3375   -2.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.9917   -2.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -2.4167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1042   -2.7167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8542   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6042   -2.8417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6042   -1.1667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8750   -1.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -1.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -0.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1375   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1625   -2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5917   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3500    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -0.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -5.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4875    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -2.8542    0.0000 H   0  0  0  0  0  0           0  0  0
    6.3375   -3.2542    0.0000 H   0  0  0  0  0  0           0  0  0
    4.7417   -3.1792    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  9  1  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12 10  2  0     0  0
 13  7  1  0     0  0
  1 14  1  6     0  0
  8 15  1  1     0  0
 16 13  2  0     0  0
 17 16  1  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 11  2  0     0  0
  4 21  1  6     0  0
  6 22  1  1     0  0
 23 18  2  0     0  0
 24 19  2  0     0  0
 25  3  1  0     0  0
 26  3  1  0     0  0
  9 27  1  6     0  0
 28 12  1  0     0  0
 29 16  1  0     0  0
 30 29  1  0     0  0
 31 19  1  0     0  0
 32 18  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 36 34  1  0     0  0
  2 37  1  6     0  0
  7 38  1  1     0  0
  5 39  1  6     0  0
  2  3  1  0     0  0
  4  7  1  0     0  0
  6 17  1  0     0  0
 11 12  1  0     0  0
M  END

><pIC50 value against TTDC00077>
9.09691001300806

><pIC50 value against TTDC00178>
8.81247927916354

$$$$

  CDK    9/16/09,9:48

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.2711  -19.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699  -19.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839  -20.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997  -19.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821  -18.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979  -19.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129  -18.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773  -17.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549  -17.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573  -18.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559  -20.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553  -21.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561  -22.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725  -22.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700  -21.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422  -22.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397  -21.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541  -21.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289  -22.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582  -22.7228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829  -21.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918  -20.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530  -22.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673  -21.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914  -21.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056  -20.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012  -22.0644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251  -22.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1349  -22.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241  -23.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991  -23.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848  -22.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
 15 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 15 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  3  0  0  0  0 
  5  6  2  0  0  0  0 
 19 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 17  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 16 13  2  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 
 27 32  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.69897000433602

><pIC50 value against TTDC00178>
7.05551732784983

$$$$

          11280714502D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    2.9542   -2.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1542   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -1.3000    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8667   -1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8875   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -2.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1292   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4625   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8250   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2583   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8  2  2  0     0  0
  9  6  1  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12  1  1  0     0  0
  4 13  1  1     0  0
 14  7  2  0     0  0
 15 14  1  0     0  0
 16 17  1  0     0  0
 11 17  1  6     0  0
 18 15  1  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
 23 27  1  0     0  0
 24 28  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 28 21  1  0     0  0
 29 22  1  0     0  0
  9 11  1  0     0  0
 15 10  2  0     0  0
M  END

><pIC50 value against TTDC00077>
7.83564714421556

><pIC50 value against TTDC00178>
7.87942606879415

$$$$

          11280715562D 1   1.00000     0.00000     0

134146  0     0  0            999 V2000
    5.6000    3.6208    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7667    3.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2500   -6.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4167   -6.9750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1292   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    3.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000    3.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1667    3.3958    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8125   -6.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2167    5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -6.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6792    3.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9625    3.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292    5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792    4.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -5.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0000    3.7708    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9625    2.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -7.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417    3.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9292    5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    1.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8417   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -6.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4542   -6.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167    3.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917    5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -9.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792    2.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167    3.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125  -10.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -8.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750    3.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125  -12.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3750    4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792  -10.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250    5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8167   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -9.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667  -11.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -7.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292    5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3750    3.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -9.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750  -11.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875    4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -9.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167    3.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667  -10.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750  -10.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -9.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792    4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292    2.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -5.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917    2.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7542   -9.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167   -7.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042    2.1583    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0792   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4167    2.6083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792    6.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1500   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2750    3.9833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2875    4.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1917   -6.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2750    2.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2875    6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1917   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6875   -7.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4042   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3375   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542  -11.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0375    4.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292   -0.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4250  -12.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -8.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5792    7.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7292    5.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7125  -12.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4875  -10.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1250  -12.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0917   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6750   -6.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3875   -4.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6375   -0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0792  -10.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417    0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3875   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0167    3.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417    0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 14  1  0     0  0
  5  8  1  0     0  0
  6  9  2  0     0  0
  7  6  1  0     0  0
  8 31  1  0     0  0
  9 16  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12 24  1  0     0  0
 13 37  1  0     0  0
 14 33  1  0     0  0
 15 10  1  0     0  0
 16 15  1  0     0  0
 17  6  1  0     0  0
 18  7  2  0     0  0
 19  8  2  0     0  0
 20  5  1  0     0  0
 21 44  2  0     0  0
 22 21  1  0     0  0
 23 11  1  0     0  0
 24 34  1  0     0  0
 25 23  1  0     0  0
 26  1  1  0     0  0
 27  3  1  0     0  0
 28  2  1  0     0  0
 29  4  1  0     0  0
 30 18  1  0     0  0
 31 21  1  0     0  0
 32 19  1  0     0  0
 33 20  1  0     0  0
 34 14  1  0     0  0
 35 12  1  0     0  0
 36 11  1  0     0  0
 37 63  1  0     0  0
 38 28  1  0     0  0
 39 29  1  0     0  0
 40 26  1  0     0  0
 41 27  1  0     0  0
 42 35  1  0     0  0
 43 36  1  0     0  0
 44  9  1  0     0  0
 45  5  2  0     0  0
 46 13  2  0     0  0
 47 39  1  0     0  0
 48 41  1  0     0  0
 49 40  1  0     0  0
 50 38  1  0     0  0
 51 43  1  0     0  0
 52 42  1  0     0  0
 53 78  1  0     0  0
 54 77  2  0     0  0
 55 73  1  0     0  0
 56 32  2  0     0  0
 57 75  1  0     0  0
 58 67  1  0     0  0
 59 72  1  0     0  0
 60 66  2  0     0  0
 61 46  1  0     0  0
 62 64  1  0     0  0
 63 93  1  0     0  0
 64 94  1  0     0  0
 65 82  1  0     0  0
 66 90  1  0     0  0
 67 87  2  0     0  0
 68 85  2  0     0  0
 69 84  1  0     0  0
 70 80  1  0     0  0
 71 79  1  0     0  0
 72 89  2  0     0  0
 73 83  2  0     0  0
 74 81  2  0     0  0
 75 88  2  0     0  0
 76 91  1  0     0  0
 77 86  1  0     0  0
 78 92  2  0     0  0
 79 51  2  0     0  0
 80 52  2  0     0  0
 81 48  1  0     0  0
 82 49  2  0     0  0
 83 51  1  0     0  0
 84 50  2  0     0  0
 85 47  1  0     0  0
 86 47  2  0     0  0
 87 49  1  0     0  0
 88 52  1  0     0  0
 89 50  1  0     0  0
 90 48  2  0     0  0
 91 62  2  0     0  0
 92 62  1  0     0  0
 93 25  1  0     0  0
 94 96  1  0     0  0
 95 16  2  0     0  0
 96 34  1  0     0  0
 97 20  2  0     0  0
 98 38  2  0     0  0
 99 39  2  0     0  0
100 41  2  0     0  0
101 40  2  0     0  0
102 42  2  0     0  0
103 43  2  0     0  0
104 37  2  0     0  0
105 64  2  0     0  0
106 17  1  0     0  0
107 18  1  0     0  0
108 19  1  0     0  0
109 22  1  0     0  0
110 30  1  0     0  0
111 32  1  0     0  0
112 57  1  0     0  0
113 53  1  0     0  0
114 59  1  0     0  0
115 60  1  0     0  0
116 55  1  0     0  0
117 58  1  0     0  0
118 54  1  0     0  0
119 56  1  0     0  0
120 61  1  0     0  0
121 71  1  0     0  0
122 77  1  0     0  0
123 66  1  0     0  0
124 68  1  0     0  0
125 72  1  0     0  0
126 78  1  0     0  0
127 75  1  0     0  0
128 76  1  0     0  0
129 69  1  0     0  0
130 74  1  0     0  0
131 67  1  0     0  0
132 70  1  0     0  0
133 73  1  0     0  0
134 65  1  0     0  0
 25 10  1  0     0  0
 58 65  2  0     0  0
 55 71  2  0     0  0
 59 69  2  0     0  0
  7 13  1  0     0  0
 17 22  2  0     0  0
 61 30  2  0     0  0
 56 45  1  0     0  0
  3 12  1  0     0  0
 54 68  1  0     0  0
 53 76  2  0     0  0
 74 60  1  0     0  0
 57 70  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.52287874528034

><pIC50 value against TTDC00178>
5.52287874528034

$$$$

          08180812472D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
   16.5921  -15.5818    0.0000 N   0  0  0  0  0  0           0  0  0
   17.3090  -15.1680    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3062  -14.3369    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5903  -13.9274    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8767  -15.1685    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8779  -14.3436    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0937  -14.0874    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6077  -14.7541    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0917  -15.4222    0.0000 S   0  0  0  0  0  0           0  0  0
   13.7854  -14.7554    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3742  -14.0381    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5494  -14.0365    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1346  -14.7515    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5509  -15.4696    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3744  -15.4676    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0197  -13.9213    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7316  -13.5024    0.0000 N   0  0  0  0  0  0           0  0  0
   16.5865  -13.1018    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8695  -12.6923    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8671  -11.8685    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4434  -12.7051    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1600  -13.1108    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4369  -11.8752    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1496  -11.4600    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9750  -10.6538    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1542  -10.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8218  -11.3257    0.0000 N   0  0  0  0  0  0           0  0  0
   16.5803  -11.4525    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  8 10  1  0     0  0
  3  4  2  0     0  0
  3 16  1  0     0  0
  6  7  1  0     0  0
 16 17  3  0     0  0
  7  8  2  0     0  0
  4 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
 20 24  1  0     0  0
  4  6  1  0     0  0
 23 21  1  0     0  0
  5  6  2  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
 23 24  2  0     0  0
 10 11  2  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
  5  1  1  0     0  0
 12 13  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
  2  3  1  0     0  0
 20 28  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.43179827593301

><pIC50 value against TTDC00178>
7.2839966563652

$$$$

          11280715322D 1   1.00000     0.00000     0

 33 40  0     1  0            999 V2000
   10.5750   -0.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6500   -0.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2167    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4667    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042    2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6875    2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5125   -0.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8000   -1.1542    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2250   -1.1542    0.0000 C   0  0  2  0  0  0           0  0  0
   11.3375   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2667    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292    2.7500    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1292    2.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5125   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2250   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0792   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9417    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7542    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6875    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -1.1542    0.0000 H   0  0  0  0  0  0           0  0  0
   11.0167   -1.3667    0.0000 H   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  6  2  0     0  0
  6  8  1  0     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12 14  1  0     0  0
 13 12  1  0     0  0
 14  1  1  0     0  0
 15  1  1  0     0  0
 16  2  1  0     0  0
 17 15  2  0     0  0
 18  7  1  0     0  0
 19 10  2  0     0  0
 20  9  2  0     0  0
 21 22  1  0     0  0
 22 14  1  0     0  0
 23 21  1  0     0  0
 24 15  1  0     0  0
 25 16  2  0     0  0
 26 18  2  0     0  0
 27 17  1  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 29  1  0     0  0
 31 26  1  0     0  0
 13 32  1  6     0  0
 14 33  1  6     0  0
  8 17  1  0     0  0
 13  2  1  0     0  0
  5  7  1  0     0  0
 27 30  2  0     0  0
 23 13  1  0     0  0
 18 16  1  0     0  0
 10 11  1  0     0  0
 28 31  2  0     0  0
M  END

><pIC50 value against TTDC00077>
7.15490195998574

><pIC50 value against TTDC00178>
7.15490195998574

$$$$

          11280714462D 1   1.00000     0.00000     0

 26 26  0     1  0            999 V2000
    5.8250    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000    0.9375    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4167    2.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417    1.7125    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5125    0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625    1.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2042   -0.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9542    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792    2.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3500    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -8.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -6.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -6.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -9.0375    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
  3  6  1  1     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  7  2  0     0  0
  5 11  1  6     0  0
 12 11  1  0     0  0
 13  7  1  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 17  1  0     0  0
 17 22  1  0     0  0
 18 15  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
 22 24  1  0     0  0
 23 25  1  0     0  0
 24 23  1  0     0  0
 25 21  1  0     0  0
 26 16  1  0     0  0
  4  5  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.22184874961636

><pIC50 value against TTDC00178>
6.22184874961636

$$$$

          11280715312D 1   1.00000     0.00000     0

 39 46  0     1  0            999 V2000
   10.5750   -0.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6500   -0.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8000   -1.1542    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2250   -1.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    9.5125   -0.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2167    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4667    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042    2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6875    2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3375   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2667    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -1.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8000   -1.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5125   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292    2.7500    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1292    2.6833    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9375   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0792   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9417    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9375   -3.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0875   -3.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6500   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6875    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7542    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -1.3667    0.0000 H   0  0  0  0  0  0           0  0  0
    7.9750   -1.1542    0.0000 H   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10  6  2  0     0  0
 11  7  2  0     0  0
 12  9  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  1  1  0     0  0
 16  2  1  0     0  0
 17 15  2  0     0  0
 18 10  1  0     0  0
 19  4  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 13  2  0     0  0
 23 12  2  0     0  0
 24 19  1  0     0  0
 25 20  1  0     0  0
 26 15  1  0     0  0
 27 16  2  0     0  0
 28 18  2  0     0  0
 29 17  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 34 37  1  0     0  0
 35 28  1  0     0  0
 36 27  1  0     0  0
 37 26  2  0     0  0
  4 38  1  6     0  0
  3 39  1  6     0  0
 11 17  1  0     0  0
  8 10  1  0     0  0
  3  2  1  0     0  0
 29 34  2  0     0  0
 18 16  1  0     0  0
 20  3  1  0     0  0
 13 14  1  0     0  0
 36 35  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.92081875395237

><pIC50 value against TTDC00178>
5.92081875395237

$$$$

          11280715262D 1   1.00000     0.00000     0

 42 49  0     1  0            999 V2000
    5.7167   -2.1250    0.0000 C   0  0  2  0  0  0           0  0  0
    6.0667   -1.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1292   -1.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5292   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -2.1250    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0042   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3125    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -2.9500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7542    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -3.3542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5667    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -4.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5792   -4.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5250    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042    1.9583    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -5.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7500    1.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292   -3.8125    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4417   -3.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7750   -4.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4292   -3.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -2.1250    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 20  1  0     0  0
 12 20  1  1     0  0
 21 19  1  0     0  0
 22 11  1  0     0  0
 23 24  1  0     0  0
 24 13  1  0     0  0
 25 19  2  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 21  1  0     0  0
 10 30  1  1     0  0
  1 31  1  6     0  0
 32 14  1  0     0  0
 33 15  1  0     0  0
 34 18  1  0     0  0
 35 17  1  0     0  0
 36 20  1  0     0  0
 37 30  1  0     0  0
 38 41  1  0     0  0
 39 40  1  0     0  0
 40 33  2  0     0  0
 41 32  2  0     0  0
  6 42  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 38 35  2  0     0  0
  8 11  2  0     0  0
 23 22  1  0     0  0
 39 34  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6.88605664769316

><pIC50 value against TTDC00178>
6.88605664769316

$$$$

  SciTegic01161211252D

 35 39  0  0  0  0            999 V2000
   -4.2556  -25.0708    0.0000 C   0  0
   -4.2568  -25.8982    0.0000 C   0  0
   -3.5419  -26.3110    0.0000 N   0  0
   -2.8255  -25.8977    0.0000 C   0  0
   -2.8284  -25.0672    0.0000 C   0  0
   -3.5437  -24.6580    0.0000 C   0  0
   -2.1104  -26.3091    0.0000 C   0  0
   -1.3966  -25.8954    0.0000 C   0  0
   -0.6814  -26.3068    0.0000 C   0  0
   -0.6848  -27.1303    0.0000 C   0  0
    0.0295  -27.5416    0.0000 N   0  0
    0.7443  -27.1279    0.0000 C   0  0
    0.7403  -26.2986    0.0000 C   0  0
    0.0255  -25.8910    0.0000 C   0  0
    1.4483  -25.8808    0.0000 C   0  0
    2.1607  -25.4647    0.0000 N   0  0
    0.0199  -25.0661    0.0000 N   0  0
    0.7316  -24.6488    0.0000 C   0  0
    1.4446  -25.0600    0.0000 C   0  0
    2.1558  -24.6434    0.0000 C   0  0
    0.7202  -23.8290    0.0000 C   0  0
    0.0008  -23.4253    0.0000 C   0  0
    1.5963  -22.5953    0.0000 C   0  0
    1.4284  -23.4101    0.0000 C   0  0
    2.1526  -23.8208    0.0000 C   0  0
    2.7662  -23.2578    0.0000 N   0  0
    2.4191  -22.5010    0.0000 C   0  0
   -4.9702  -24.6585    0.0000 C   0  0
   -4.9704  -23.8335    0.0000 N   0  0
   -4.2524  -23.4163    0.0000 C   0  0
   -4.2506  -22.5949    0.0000 C   0  0
   -4.9633  -22.1787    0.0000 C   0  0
   -5.6795  -22.5902    0.0000 C   0  0
   -5.6830  -23.4178    0.0000 C   0  0
   -4.9604  -21.3537    0.0000 O   0  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
 20 25  2  0
  9 10  2  0
 24 21  2  0
 21 18  1  0
  2  3  1  0
 21 22  1  0
 24 25  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
  1  2  2  0
  1 28  1  0
 13 14  2  0
 28 29  1  0
 29 30  1  0
 14  9  1  0
  4  7  1  0
  3  4  2  0
 15 16  3  0
 13 15  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7  8  2  0
 32 35  1  0
M  END

><pIC50 value against TTDC00077>
6.82390874094432

><pIC50 value against TTDC00178>
7.50863830616573

$$$$

  CDK    6/4/10,11:41

 33 36  0  0  0  0  0  0  0  0999 V2000
   14.4515  -21.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4504  -22.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1651  -22.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8815  -22.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1633  -21.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8798  -21.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4954  -20.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1593  -20.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3362  -20.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7370  -21.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356  -22.6999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7349  -23.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0201  -23.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0191  -24.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7337  -25.1732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4509  -24.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4483  -23.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1648  -23.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8781  -23.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3065  -23.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5913  -23.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8777  -23.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1624  -23.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4488  -23.5160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4565  -22.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7470  -22.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0294  -22.6809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259  -23.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400  -23.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3174  -22.2644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6006  -22.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7244  -21.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7286  -21.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 30 32  2  0  0  0  0 
  4  6  1  0  0  0  0 
 30 33  2  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.61978875828839

><pIC50 value against TTDC00178>
7.92081875395237

$$$$

  SciTegic01161211242D

 35 39  0  0  0  0            999 V2000
   -1.6349  -24.2571    0.0000 C   0  0
   -1.9036  -25.0401    0.0000 C   0  0
   -1.3596  -25.6613    0.0000 C   0  0
   -0.8279  -24.0961    0.0000 C   0  0
    0.5496  -24.7248    0.0000 O   0  0
   -0.2828  -24.7142    0.0000 C   0  0
   -0.5493  -25.5037    0.0000 C   0  0
    0.1203  -25.9999    0.0000 C   0  0
    0.7965  -25.5164    0.0000 C   0  0
    1.5167  -25.9205    0.0000 C   0  0
    1.5236  -26.7454    0.0000 C   0  0
    2.2416  -27.1501    0.0000 N   0  0
    2.9526  -26.7299    0.0000 C   0  0
    2.9411  -25.9008    0.0000 C   0  0
    2.2225  -25.4997    0.0000 C   0  0
    3.6466  -25.4812    0.0000 C   0  0
    4.3552  -25.0586    0.0000 N   0  0
    2.2107  -24.6748    0.0000 N   0  0
    2.9192  -24.2521    0.0000 C   0  0
    3.6360  -24.6585    0.0000 C   0  0
    4.3440  -24.2366    0.0000 C   0  0
    2.9023  -23.4330    0.0000 C   0  0
    2.1800  -23.0345    0.0000 C   0  0
    3.7709  -22.1958    0.0000 C   0  0
    3.6074  -23.0087    0.0000 C   0  0
    4.3311  -23.4148    0.0000 C   0  0
    4.9402  -22.8507    0.0000 N   0  0
    4.5907  -22.0979    0.0000 C   0  0
   -2.7285  -25.0402    0.0000 C   0  0
   -3.1410  -24.3257    0.0000 N   0  0
   -3.9660  -24.3258    0.0000 C   0  0
   -4.3786  -23.6114    0.0000 C   0  0
   -3.9661  -22.8969    0.0000 O   0  0
   -5.2036  -23.6114    0.0000 C   0  0
   -5.6161  -22.8970    0.0000 O   0  0
 16 17  3  0
 14 16  1  0
  7  8  1  0
 15 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
 21 26  2  0
  6  7  1  0
 25 22  2  0
 22 19  1  0
 10 11  1  0
 22 23  1  0
 25 26  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  7  2  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 13 14  2  0
  2 29  1  0
  1  2  2  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
 15 10  2  0
 31 32  1  0
 10  9  1  0
 32 33  1  0
  6  4  2  0
 32 34  1  0
  5  6  1  0
 34 35  1  0
M  END

><pIC50 value against TTDC00077>
7.79588001734407

><pIC50 value against TTDC00178>
8.82390874094432

$$$$

  SciTegic01161211242D

 28 31  0  0  0  0            999 V2000
   14.0328  -18.4428    0.0000 C   0  0
   14.0328  -19.2691    0.0000 C   0  0
   14.7471  -19.6804    0.0000 N   0  0
   15.4619  -19.2667    0.0000 C   0  0
   15.4580  -18.4373    0.0000 C   0  0
   14.7431  -18.0297    0.0000 C   0  0
   14.7396  -17.2047    0.0000 N   0  0
   15.4536  -16.7914    0.0000 C   0  0
   16.1671  -17.2068    0.0000 C   0  0
   16.8806  -16.7942    0.0000 C   0  0
   15.4495  -15.9717    0.0000 C   0  0
   16.3313  -14.7438    0.0000 C   0  0
   16.1602  -15.5567    0.0000 C   0  0
   16.8816  -15.9701    0.0000 C   0  0
   17.4968  -15.4104    0.0000 N   0  0
   17.1535  -14.6531    0.0000 C   0  0
   16.1704  -18.0212    0.0000 C   0  0
   16.8784  -17.6034    0.0000 N   0  0
   13.3177  -18.0315    0.0000 C   0  0
   12.6038  -18.4451    0.0000 C   0  0
   11.8893  -18.0260    0.0000 C   0  0
   11.8912  -17.2032    0.0000 C   0  0
   11.1768  -16.7919    0.0000 C   0  0
   10.4620  -17.2056    0.0000 C   0  0
   10.4659  -18.0349    0.0000 C   0  0
   11.1808  -18.4425    0.0000 C   0  0
   17.5619  -13.9362    0.0000 C   0  0
   14.7330  -15.5628    0.0000 C   0  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
  7  8  1  0
  5 17  1  0
 17 18  3  0
  8  9  2  0
  1 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
 10 14  2  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 13 11  2  0
 23 24  2  0
 11  8  1  0
 24 25  1  0
 13 14  1  0
 25 26  2  0
 26 21  1  0
  5  6  2  0
 16 27  1  0
  6  1  1  0
 11 28  1  0
M  END

><pIC50 value against TTDC00077>
6.20760831050175

><pIC50 value against TTDC00178>
7.15490195998574

$$$$

  SciTegic01161211242D

 37 42  0  0  0  0            999 V2000
   11.0609  -24.3196    0.0000 C   0  0
   10.7922  -25.1026    0.0000 C   0  0
   11.3362  -25.7238    0.0000 C   0  0
   11.8679  -24.1586    0.0000 C   0  0
   13.2454  -24.7873    0.0000 O   0  0
   12.4130  -24.7767    0.0000 C   0  0
   12.1466  -25.5662    0.0000 C   0  0
   12.8161  -26.0624    0.0000 C   0  0
   13.4923  -25.5789    0.0000 C   0  0
   14.2126  -25.9830    0.0000 C   0  0
   14.2194  -26.8079    0.0000 C   0  0
   14.9374  -27.2126    0.0000 N   0  0
   15.6484  -26.7924    0.0000 C   0  0
   15.6369  -25.9633    0.0000 C   0  0
   14.9184  -25.5622    0.0000 C   0  0
   16.3425  -25.5437    0.0000 C   0  0
   17.0510  -25.1211    0.0000 N   0  0
   14.9066  -24.7373    0.0000 N   0  0
   15.6151  -24.3146    0.0000 C   0  0
   16.3318  -24.7210    0.0000 C   0  0
   17.0399  -24.2991    0.0000 C   0  0
   15.5981  -23.4955    0.0000 C   0  0
   14.8758  -23.0970    0.0000 C   0  0
   16.4667  -22.2583    0.0000 C   0  0
   16.3032  -23.0712    0.0000 C   0  0
   17.0270  -23.4773    0.0000 C   0  0
   17.6360  -22.9132    0.0000 N   0  0
   17.2865  -22.1604    0.0000 C   0  0
    9.9674  -25.1027    0.0000 C   0  0
    9.5548  -24.3882    0.0000 N   0  0
    9.9697  -23.6749    0.0000 C   0  0
    9.5606  -22.9626    0.0000 C   0  0
    8.7353  -22.9584    0.0000 N   0  0
    8.3207  -23.6728    0.0000 C   0  0
    8.7314  -24.3913    0.0000 C   0  0
    8.3254  -22.2424    0.0000 C   0  0
    8.7406  -21.5295    0.0000 C   0  0
  7  8  1  0
 15 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
 21 26  2  0
  6  7  1  0
 25 22  2  0
 22 19  1  0
 10 11  1  0
 22 23  1  0
 25 26  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  7  2  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 13 14  2  0
  2 29  1  0
  1  2  2  0
 29 30  1  0
 30 31  1  0
 14 15  1  0
 15 10  2  0
 10  9  1  0
  6  4  2  0
  5  6  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 16 17  3  0
 33 36  1  0
 14 16  1  0
 36 37  1  0
M  END

><pIC50 value against TTDC00077>
7.79588001734407

><pIC50 value against TTDC00178>
9.31875876262441

$$$$

          11280715262D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00077>
6.2518119729938

><pIC50 value against TTDC00178>
6.2518119729938

$$$$

          11280715262D 1   1.00000     0.00000     0

 45 53  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -6.8250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 12 19  1  1     0  0
 20 19  1  0     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 24  1  0     0  0
 27 21  2  0     0  0
 10 28  1  1     0  0
  1 29  1  6     0  0
 30 26  2  0     0  0
 31 15  1  0     0  0
 32 14  1  0     0  0
 33 17  1  0     0  0
 34 18  1  0     0  0
 35 19  1  0     0  0
 36 30  1  0     0  0
 37 24  2  0     0  0
 38 37  1  0     0  0
 39 38  2  0     0  0
 40 28  1  0     0  0
 41 32  2  0     0  0
 42 41  1  0     0  0
 43 44  1  0     0  0
 44 31  2  0     0  0
  6 45  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 42 33  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 43 34  2  0     0  0
 30 39  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.24412514432751

><pIC50 value against TTDC00178>
6.24412514432751

$$$$

          11280715262D 1   1.00000     0.00000     0

 44 51  0     1  0            999 V2000
    8.2542   -2.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    8.5917   -1.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6500   -1.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0542   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -2.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5375   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -3.1500    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7375    1.7833    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3667   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -3.5542    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8250   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -4.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1042   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -4.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -4.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2667    1.6083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1750    1.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6875   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7417   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -2.3167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 11  2  0     0  0
  9  8  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12  9  1  0     0  0
 13  8  1  0     0  0
 14  1  1  0     0  0
 15 13  1  0     0  0
 16  2  1  0     0  0
 17  3  1  0     0  0
 18 14  1  0     0  0
 19 18  1  0     0  0
 20 16  2  0     0  0
 21 17  2  0     0  0
 18 22  1  1     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 26 12  2  0     0  0
 27 13  2  0     0  0
 28 23  2  0     0  0
 14 29  1  1     0  0
  1 30  1  6     0  0
 31 17  1  0     0  0
 32 16  1  0     0  0
 33 20  1  0     0  0
 34 21  1  0     0  0
 35 22  1  0     0  0
 36 25  1  0     0  0
 37 25  1  0     0  0
 38 25  1  0     0  0
 39 29  1  0     0  0
 40 32  2  0     0  0
 41 40  1  0     0  0
 42 43  1  0     0  0
 43 31  2  0     0  0
  6 44  1  6     0  0
 19  6  1  0     0  0
 20 11  1  0     0  0
  3  5  1  0     0  0
  9 10  2  0     0  0
 10 21  1  0     0  0
 33 41  2  0     0  0
 15 12  1  0     0  0
 42 34  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.82390874094432

><pIC50 value against TTDC00178>
5.82390874094432

$$$$

  CDK    9/16/09,10:0

 32 36  0  0  0  0  0  0  0  0999 V2000
   13.5954   -7.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5943   -8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3087   -8.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0247   -8.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3069   -6.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0230   -7.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6384   -6.7448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3025   -5.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4797   -6.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8813   -6.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8799   -8.5347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8792   -9.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8780  -11.0069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5948  -10.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5922   -9.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3051   -9.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0169   -8.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1637  -10.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1652   -9.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3782   -9.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903  -10.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3758  -10.8476    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0682  -10.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6577   -9.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8340   -9.4581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4196  -10.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8352  -10.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6575  -10.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4241  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5995  -11.6056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1885  -12.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1860  -10.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
 15 12  1  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  3  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  5  1  1  0  0  0  0 
  1 10  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  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 19  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 
 21 23  1  0  0  0  0 
 18 13  2  0  0  0  0 
 27 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  1  0  0  0  0 
 13 14  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.76955107862173

><pIC50 value against TTDC00178>
7.07572071393812

$$$$

  SciTegic01161211242D

 28 31  0  0  0  0            999 V2000
   13.6611  -25.7708    0.0000 C   0  0
   13.6610  -26.5969    0.0000 C   0  0
   14.3753  -27.0082    0.0000 N   0  0
   15.0901  -26.5945    0.0000 C   0  0
   15.0861  -25.7653    0.0000 C   0  0
   14.3713  -25.3577    0.0000 C   0  0
   14.3677  -24.5327    0.0000 N   0  0
   15.0817  -24.1194    0.0000 C   0  0
   15.7952  -24.5349    0.0000 C   0  0
   16.5087  -24.1223    0.0000 C   0  0
   15.0777  -23.2999    0.0000 C   0  0
   15.9594  -22.0719    0.0000 C   0  0
   15.7883  -22.8849    0.0000 C   0  0
   16.5097  -23.2982    0.0000 C   0  0
   17.1249  -22.7386    0.0000 N   0  0
   16.7816  -21.9813    0.0000 C   0  0
   15.7985  -25.3491    0.0000 C   0  0
   16.5065  -24.9313    0.0000 N   0  0
   12.9460  -25.3594    0.0000 C   0  0
   12.2321  -25.7730    0.0000 C   0  0
   11.5177  -25.3540    0.0000 C   0  0
   11.5195  -24.5313    0.0000 C   0  0
   10.8053  -24.1200    0.0000 C   0  0
   10.0905  -24.5336    0.0000 C   0  0
   10.0944  -25.3629    0.0000 C   0  0
   10.8093  -25.7705    0.0000 C   0  0
   17.9329  -22.9054    0.0000 C   0  0
   14.3612  -22.8909    0.0000 C   0  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
  7  8  1  0
  5 17  1  0
 17 18  3  0
  8  9  2  0
  1 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
 10 14  2  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 13 11  2  0
 23 24  2  0
 11  8  1  0
 24 25  1  0
 13 14  1  0
 25 26  2  0
 26 21  1  0
  5  6  2  0
 15 27  1  0
  6  1  1  0
 11 28  1  0
M  END

><pIC50 value against TTDC00077>
5.45593195564972

><pIC50 value against TTDC00178>
6.72124639904717

$$$$

  SciTegic01161211252D

 35 39  0  0  0  0            999 V2000
   -4.2066  -11.4901    0.0000 N   0  0
   -4.9359  -11.8719    0.0000 C   0  0
   -4.9725  -12.6925    0.0000 C   0  0
   -4.2781  -13.1386    0.0000 C   0  0
   -3.5451  -12.7580    0.0000 C   0  0
   -3.5065  -11.9312    0.0000 C   0  0
   -4.1717  -10.6658    0.0000 C   0  0
   -4.3161  -13.9627    0.0000 O   0  0
   -3.4651  -10.2357    0.0000 C   0  0
   -3.4639   -9.4083    0.0000 C   0  0
   -2.7503  -10.6485    0.0000 N   0  0
   -2.0338  -10.2352    0.0000 C   0  0
   -2.0367   -9.4047    0.0000 C   0  0
   -2.7521   -8.9955    0.0000 C   0  0
   -1.3187  -10.6466    0.0000 C   0  0
   -0.6049  -10.2329    0.0000 C   0  0
    0.1102  -10.6443    0.0000 C   0  0
    0.1068  -11.4678    0.0000 C   0  0
    0.8211  -11.8791    0.0000 N   0  0
    1.5359  -11.4654    0.0000 C   0  0
    1.5320  -10.6361    0.0000 C   0  0
    0.8171  -10.2285    0.0000 C   0  0
    2.2400  -10.2183    0.0000 C   0  0
    2.9523   -9.8022    0.0000 N   0  0
    0.8116   -9.4036    0.0000 N   0  0
    1.5232   -8.9863    0.0000 C   0  0
    2.2363   -9.3975    0.0000 C   0  0
    2.9475   -8.9809    0.0000 C   0  0
    1.5119   -8.1665    0.0000 C   0  0
    0.7924   -7.7628    0.0000 C   0  0
    2.3879   -6.9328    0.0000 C   0  0
    2.2201   -7.7476    0.0000 C   0  0
    2.9443   -8.1583    0.0000 C   0  0
    3.5578   -7.5953    0.0000 N   0  0
    3.2108   -6.8385    0.0000 C   0  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
 10  9  2  0
 20 21  1  0
  3  4  1  0
 21 22  2  0
 22 17  1  0
  9 11  1  0
  4  5  1  0
 23 24  3  0
 21 23  1  0
 11 12  2  0
 22 25  1  0
  5  6  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  1  2  1  0
 27 28  1  0
 28 33  2  0
 13 14  2  0
 32 29  2  0
 29 26  1  0
 14 10  1  0
 29 30  1  0
 32 33  1  0
  7  1  1  0
 12 15  1  0
 15 16  2  0
  4  8  1  0
 31 32  1  0
 33 34  1  0
 34 35  1  0
 35 31  2  0
M  END

><pIC50 value against TTDC00077>
7.36653154442041

><pIC50 value against TTDC00178>
8.67778070526608

$$$$

          11280714512D 1   1.00000     0.00000     0

 39 43  0     1  0            999 V2000
    9.2042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3000   -3.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4917   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -2.8042    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3542   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -2.7292    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0667   -2.7292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1042   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -3.1417    0.0000 C   0  0  1  0  0  0           0  0  0
    6.3417   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -3.1625    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5625   -1.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8917   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -6.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4917   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3500   -3.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -5.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7625   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -3.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2042   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5125   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3375   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7417   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3375   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  6  1  1     0  0
  8 10  1  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11 21  1  0     0  0
 12  5  1  0     0  0
 13  2  1  0     0  0
 14 13  1  0     0  0
 15  2  1  0     0  0
 16  7  1  0     0  0
 17 11  2  0     0  0
 18  4  2  0     0  0
 19  6  2  0     0  0
 20 16  1  0     0  0
 21 31  1  0     0  0
 22 15  1  0     0  0
 23 11  1  0     0  0
 14 24  1  6     0  0
 25 14  1  0     0  0
 26 22  1  0     0  0
 27 24  1  0     0  0
 10 28  1  6     0  0
 29  9  1  0     0  0
 30 12  1  0     0  0
 31 34  1  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34 28  1  0     0  0
 35 30  2  0     0  0
 36 29  2  0     0  0
 37 33  2  0     0  0
 38 32  1  0     0  0
 39 37  1  0     0  0
 12  9  2  0     0  0
 36 35  1  0     0  0
 20 15  1  0     0  0
 26 14  1  0     0  0
 38 39  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.90308998699194

><pIC50 value against TTDC00178>
5.90308998699194

$$$$

          11280715262D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00077>
7.39794000867204

><pIC50 value against TTDC00178>
7.39794000867204

$$$$

  SciTegic01161211242D

 32 36  0  0  0  0            999 V2000
   10.0861    0.3375    0.0000 C   0  0
   10.0849   -0.4898    0.0000 C   0  0
   10.7997   -0.9027    0.0000 N   0  0
   11.5162   -0.4894    0.0000 C   0  0
   11.5133    0.3412    0.0000 C   0  0
   10.7979    0.7503    0.0000 C   0  0
   10.7954    1.5752    0.0000 N   0  0
   11.5194    1.9707    0.0000 C   0  0
   12.2217    1.5390    0.0000 C   0  0
   12.9452    1.9338    0.0000 C   0  0
   11.5351    2.7915    0.0000 C   0  0
   12.2535    3.1884    0.0000 C   0  0
   12.9614    2.7613    0.0000 C   0  0
   13.5864    3.3026    0.0000 N   0  0
   13.2647    4.0691    0.0000 C   0  0
   12.4410    3.9936    0.0000 C   0  0
   12.2240    0.7576    0.0000 C   0  0
   12.9369    1.1727    0.0000 N   0  0
   10.8285    3.2175    0.0000 C   0  0
    9.3715    0.7499    0.0000 C   0  0
    9.1197    1.5348    0.0000 S   0  0
    8.2947    1.5335    0.0000 C   0  0
    8.0411    0.7484    0.0000 C   0  0
    8.7094    0.2647    0.0000 C   0  0
    7.8790    2.2460    0.0000 C   0  0
    7.0540    2.2428    0.0000 N   0  0
    6.6384    2.9618    0.0000 C   0  0
    5.8170    2.9606    0.0000 C   0  0
    5.4035    2.2463    0.0000 N   0  0
    5.8176    1.5316    0.0000 C   0  0
    6.6452    1.5312    0.0000 C   0  0
    4.5785    2.2461    0.0000 C   0  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  7  8  1  0
 17 18  3  0
  5 17  1  0
  8  9  2  0
 11 19  1  0
  4  5  1  0
  1 20  1  0
 20 21  1  0
  9 10  1  0
 10 13  2  0
  2  3  1  0
 12 11  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  2  0
 11  8  1  0
 22 25  1  0
 12 13  1  0
 25 26  1  0
 26 27  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
M  END

><pIC50 value against TTDC00077>
7.30102999566398

><pIC50 value against TTDC00178>
8.21467016498923

$$$$

  SciTegic01161211242D

 30 34  0  0  0  0            999 V2000
    9.1054  -23.1824    0.0000 C   0  0
    8.8887  -22.3826    0.0000 C   0  0
    8.0611  -22.3415    0.0000 C   0  0
    7.7661  -23.1159    0.0000 C   0  0
    8.4115  -23.6357    0.0000 O   0  0
    9.8216  -23.5952    0.0000 C   0  0
    9.8204  -24.4223    0.0000 C   0  0
   11.2513  -24.4219    0.0000 C   0  0
   11.2484  -23.5915    0.0000 C   0  0
   10.5332  -23.1824    0.0000 C   0  0
   11.2545  -21.9622    0.0000 C   0  0
   11.9568  -22.3939    0.0000 C   0  0
   12.6801  -21.9991    0.0000 C   0  0
   11.2702  -21.1416    0.0000 C   0  0
   11.9886  -20.7449    0.0000 C   0  0
   12.6963  -21.1718    0.0000 C   0  0
   12.9996  -19.8692    0.0000 C   0  0
   12.1759  -19.9397    0.0000 C   0  0
   11.9591  -23.1751    0.0000 C   0  0
   10.5638  -20.7158    0.0000 C   0  0
    7.0564  -23.5341    0.0000 C   0  0
    6.3384  -23.1277    0.0000 N   0  0
    6.2420  -22.3113    0.0000 C   0  0
    5.4335  -22.1467    0.0000 C   0  0
    5.0274  -22.8645    0.0000 C   0  0
    5.5845  -23.4727    0.0000 C   0  0
   10.5307  -22.3577    0.0000 N   0  0
   12.6720  -22.7600    0.0000 N   0  0
   10.5350  -24.8350    0.0000 N   0  0
   13.3211  -20.6307    0.0000 N   0  0
 12 13  1  0
 13 16  2  0
  7 29  1  0
 15 14  2  0
 14 11  1  0
 15 16  1  0
  3  4  2  0
 29  8  2  0
  4  5  1  0
  8  9  1  0
  5  1  1  0
 16 30  1  0
 30 17  1  0
 17 18  2  0
 18 15  1  0
  9 10  2  0
 10  6  1  0
 19 28  3  0
  9 19  1  0
  1  2  2  0
 14 20  1  0
  6  1  1  0
 10 27  1  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
 27 11  1  0
  6  7  2  0
 11 12  2  0
  2  3  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
M  END

><pIC50 value against TTDC00077>
6.52287874528034

><pIC50 value against TTDC00178>
7.45593195564972

$$$$

          11280715262D 1   1.00000     0.00000     0

 40 47  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -4.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -5.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 18 21  1  1     0  0
 22 12  1  0     0  0
 23 24  1  0     0  0
 24 21  1  0     0  0
 25 19  2  0     0  0
 26 23  2  0     0  0
 10 27  1  1     0  0
  1 28  1  6     0  0
 29 14  1  0     0  0
 30 13  1  0     0  0
 31 15  1  0     0  0
 32 16  1  0     0  0
 33 23  1  0     0  0
 34 21  1  0     0  0
 35 27  1  0     0  0
 36 29  2  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
  6 40  1  6     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
  3  5  1  0     0  0
  8 16  1  0     0  0
 38 31  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 39 32  2  0     0  0
M  END

><pIC50 value against TTDC00077>
7.33724216831843

><pIC50 value against TTDC00178>
7.33724216831843

$$$$

  SciTegic01161211262D

 35 40  0  0  0  0            999 V2000
   -2.9252   -7.2662    0.0000 C   0  0
   -2.9280   -8.0940    0.0000 C   0  0
   -2.2129   -8.5072    0.0000 C   0  0
   -2.2129   -6.8542    0.0000 C   0  0
   -0.7063   -7.0064    0.0000 S   0  0
   -1.4979   -7.2641    0.0000 C   0  0
   -1.4963   -8.0973    0.0000 C   0  0
   -0.7028   -8.3519    0.0000 C   0  0
   -0.2177   -7.6761    0.0000 C   0  0
    0.6081   -7.6798    0.0000 C   0  0
    1.0144   -8.3977    0.0000 C   0  0
    1.8386   -8.4031    0.0000 N   0  0
    2.2564   -7.6907    0.0000 C   0  0
    1.8439   -6.9713    0.0000 C   0  0
    1.0210   -6.9694    0.0000 C   0  0
    2.2572   -6.2620    0.0000 C   0  0
    2.6715   -5.5487    0.0000 N   0  0
    0.6103   -6.2538    0.0000 N   0  0
    1.0247   -5.5404    0.0000 C   0  0
    1.8486   -5.5479    0.0000 C   0  0
    2.2628   -4.8353    0.0000 C   0  0
    0.6123   -4.8325    0.0000 C   0  0
   -0.2127   -4.8346    0.0000 C   0  0
    0.7713   -3.3291    0.0000 C   0  0
    1.0229   -4.1193    0.0000 C   0  0
    1.8528   -4.1231    0.0000 C   0  0
    2.1115   -3.3343    0.0000 N   0  0
    1.4406   -2.8457    0.0000 C   0  0
   -3.6425   -8.5047    0.0000 C   0  0
   -4.3562   -8.0909    0.0000 N   0  0
   -4.3516   -7.2661    0.0000 C   0  0
   -5.0645   -6.8523    0.0000 C   0  0
   -5.7807   -7.2636    0.0000 C   0  0
   -5.7796   -8.0929    0.0000 C   0  0
   -5.0661   -8.5029    0.0000 C   0  0
 16 17  3  0
 14 16  1  0
  7  8  1  0
 15 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
 21 26  2  0
  6  7  1  0
 25 22  2  0
 22 19  1  0
 10 11  1  0
 22 23  1  0
 25 26  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  7  2  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 13 14  2  0
  2 29  1  0
  1  2  2  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
 15 10  2  0
 31 32  1  0
 10  9  1  0
 32 33  1  0
  6  4  2  0
 33 34  1  0
  5  6  1  0
 34 35  1  0
 35 30  1  0
M  END

><pIC50 value against TTDC00077>
8.2839966563652

><pIC50 value against TTDC00178>
8.60205999132796

$$$$

          11280715082D 1   1.00000     0.00000     0

 55 61  0     1  0            999 V2000
    4.5292   -2.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0667   -1.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0917   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5292   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7792   -1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -6.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -2.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2417   -1.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8917   -2.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042    0.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542   -4.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4792   -0.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6792   -1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -7.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042   -7.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -7.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0792    1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0667   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -7.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7792   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042    1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5917   -5.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8792   -3.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8167   -5.9500    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  8  1  0     0  0
  5  9  2  0     0  0
  6 11  2  0     0  0
  7  1  1  0     0  0
  8 17  1  0     0  0
  9 15  1  0     0  0
 10 14  1  0     0  0
 11 29  1  0     0  0
 12  1  1  0     0  0
 13  2  1  0     0  0
 14 13  1  0     0  0
 15 12  1  0     0  0
 16  7  1  0     0  0
 17 16  1  0     0  0
 18  4  2  0     0  0
 19  6  1  0     0  0
 20  3  2  0     0  0
 21  5  1  0     0  0
 22  7  1  0     0  0
 23  2  1  0     0  0
 24 22  1  0     0  0
 25 37  1  0     0  0
 26 35  1  0     0  0
 27 38  2  0     0  0
 28 20  1  0     0  0
 29 34  1  0     0  0
 30  8  2  0     0  0
 31  9  1  0     0  0
 32 10  2  0     0  0
 33 11  1  0     0  0
 34 22  1  0     0  0
 35 31  2  0     0  0
 36 32  1  0     0  0
 37 33  2  0     0  0
 38 30  1  0     0  0
 39 17  2  0     0  0
 40 14  2  0     0  0
 41 15  2  0     0  0
 42 29  2  0     0  0
 43 20  1  0     0  0
 44 21  1  0     0  0
 45 18  1  0     0  0
 46 19  1  0     0  0
 47 27  1  0     0  0
 48 28  1  0     0  0
 49 26  1  0     0  0
 50 25  1  0     0  0
 23 51  1  6     0  0
 52 36  1  0     0  0
 53 38  1  0     0  0
 54 35  1  0     0  0
 55 37  1  0     0  0
 24 23  1  0     0  0
  3 10  1  0     0  0
 21 26  2  0     0  0
  6  4  1  0     0  0
 36 28  2  0     0  0
 27 18  1  0     0  0
 19 25  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.39794000867204

><pIC50 value against TTDC00178>
5.39794000867204

$$$$

          11280715472D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    5.6417   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0667   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -2.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7667    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.1667    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0667   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -3.3625    0.0000 C   0  0  1  0  0  0           0  0  0
    9.3792   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875    0.6083    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4917   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8917   -4.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0917    1.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3750   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500    0.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9250   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9417    0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167   -5.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -1.5417    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  1  1  0     0  0
  6  9  1  0     0  0
  7  8  1  0     0  0
 13  8  1  6     0  0
  9 14  1  0     0  0
 10  3  2  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13 16  1  0     0  0
 14  5  2  0     0  0
 15  4  1  0     0  0
 16 11  1  1     0  0
 17  7  1  0     0  0
 18  2  2  0     0  0
 19  6  2  0     0  0
 20  7  2  0     0  0
 21 28  1  0     0  0
 22 12  2  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25  5  1  0     0  0
 26  4  1  0     0  0
 27 12  1  0     0  0
 28 13  1  0     0  0
 29 31  1  0     0  0
 30 23  1  0     0  0
 31 24  2  0     0  0
 32  3  1  0     0  0
 33 29  1  0     0  0
 34 10  1  0     0  0
 35 37  1  0     0  0
 36 16  1  0     0  0
 37 36  1  0     0  0
 38 32  2  0     0  0
 39 38  1  0     0  0
  9 15  2  0     0  0
 39 34  2  0     0  0
 21 35  1  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6.19382002601611

><pIC50 value against TTDC00178>
6.19382002601611

$$$$

  SciTegic01161211212D

 34 39  0  0  0  0            999 V2000
   -0.2487   -0.6341    0.0000 C   0  0
    0.5760   -0.6341    0.0000 C   0  0
    0.8315    0.1500    0.0000 C   0  0
    0.1657    0.6383    0.0000 N   0  0
   -0.4999    0.1500    0.0000 C   0  0
    1.6164    0.4024    0.0000 O   0  0
   -1.2846    0.4032    0.0000 O   0  0
    1.0617   -1.3027    0.0000 C   0  0
   -0.7361   -1.3015    0.0000 C   0  0
    0.8034   -2.0910    0.0000 C   0  0
    1.4709   -2.5741    0.0000 N   0  0
   -1.5623   -1.3022    0.0000 C   0  0
   -2.1082   -0.6894    0.0000 C   0  0
   -2.9141   -0.8580    0.0000 C   0  0
   -3.1711   -1.6449    0.0000 C   0  0
    1.8867   -1.3077    0.0000 C   0  0
    2.1358   -2.0923    0.0000 C   0  0
    2.9387   -2.2655    0.0000 C   0  0
    3.4934   -1.6550    0.0000 C   0  0
    3.2356   -0.8687    0.0000 C   0  0
    2.4332   -0.6992    0.0000 C   0  0
   -2.6166   -2.2537    0.0000 C   0  0
   -1.8181   -2.0849    0.0000 C   0  0
    1.4711   -3.3947    0.0000 C   0  0
   -0.4820   -2.0866    0.0000 C   0  0
   -1.1748   -2.6030    0.0000 N   0  0
   -1.0745   -3.4564    0.0000 C   0  0
   -0.2825   -3.8001    0.0000 C   0  0
    0.4103   -3.2836    0.0000 C   0  0  1  0  0  0
    0.3109   -2.4236    0.0000 C   0  0
    1.2035   -3.6262    0.0000 C   0  0
    1.3034   -4.4844    0.0000 N   0  0
    2.0967   -4.8270    0.0000 C   0  0
    0.6102   -5.0001    0.0000 C   0  0
 14 15  1  0
 15 22  2  0
  2  3  1  0
  2  8  1  0
 16 17  2  0
  3  4  1  0
 17 18  1  0
  1  9  1  0
 18 19  2  0
  9 12  1  0
 19 20  1  0
 25  9  2  0
 20 21  2  0
 21 16  1  0
  8 10  2  0
  4  5  1  0
 22 23  1  0
 23 26  1  0
  5  1  1  0
 11 24  1  0
 25 26  1  0
 10 11  1  0
 11 17  1  0
 16  8  1  0
  1  2  2  0
 23 12  2  0
  3  6  2  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 13  1  0
 29 31  1  1
 31 32  1  0
 13 14  2  0
 32 33  1  0
  5  7  2  0
 32 34  1  0
M  END

><pIC50 value against TTDC00077>
7.76447155309245

><pIC50 value against TTDC00178>
7.76447155309245

$$$$

          11280715472D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    2.5417    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8250    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -3.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1167   -2.5500    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7000   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7292   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5542   -0.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9500   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1875    1.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1292   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1500   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917    1.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7750   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8625   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8625   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -5.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -2.5292    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 12  1  0     0  0
  9  6  1  6     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9 10  1  0     0  0
 10  7  1  1     0  0
 11  2  1  0     0  0
 12 21  2  0     0  0
 13  3  1  0     0  0
 14  1  1  0     0  0
 15  2  2  0     0  0
 16  3  2  0     0  0
 17  5  2  0     0  0
 18 27  1  0     0  0
 19  8  2  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
 22 11  1  0     0  0
 23 11  2  0     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26  8  1  0     0  0
 27  9  1  0     0  0
 28 29  1  0     0  0
 29 25  2  0     0  0
 30 24  1  0     0  0
 31 14  1  0     0  0
 32  4  1  0     0  0
 33 28  1  0     0  0
 34 36  1  0     0  0
 35 38  1  0     0  0
 36 14  2  0     0  0
 37 10  1  0     0  0
 38 37  1  0     0  0
 34 32  2  0     0  0
 20 12  1  0     0  0
 18 35  1  0     0  0
 28 30  2  0     0  0
M  END

><pIC50 value against TTDC00077>
7.09691001300806

><pIC50 value against TTDC00178>
7.09691001300806

$$$$

  CDK    6/4/10,11:41

 30 33  0  0  0  0  0  0  0  0999 V2000
   14.5277  -17.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5266  -18.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414  -18.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9578  -18.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2396  -17.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9561  -17.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5718  -17.1734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2358  -16.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4125  -16.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8132  -17.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8118  -18.9643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8111  -19.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0962  -20.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0952  -21.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8099  -21.4378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5271  -21.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5245  -20.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2411  -19.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9544  -19.3666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3825  -19.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673  -20.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9536  -19.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2383  -20.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5246  -19.7805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323  -18.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227  -18.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1051  -18.9453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1016  -19.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8157  -20.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3802  -21.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.92081875395237

><pIC50 value against TTDC00178>
7.76955107862173

$$$$

  CDK    9/16/09,9:48

 35 40  0  0  0  0  0  0  0  0999 V2000
   11.4044    1.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4032    0.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1176   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8337    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1158    1.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8319    1.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4472    1.7131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1114    2.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2886    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6888   -0.0768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6890   -2.5524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4058   -2.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4033   -1.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9747   -2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9722   -1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1863   -1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7030   -1.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1904   -2.3962    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1166   -0.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8258   -0.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8796   -1.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4657   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6420   -1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311   -1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6500   -2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4724   -2.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2278   -0.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6382    0.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033   -0.3088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381    0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403   -0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251   -0.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 15 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  3  0  0  0  0 
  5  6  2  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 17  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 
 19 23  1  0  0  0  0 
 16 13  2  0  0  0  0 
 25 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  2  0  0  0  0 
 13 14  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.74472749489669

><pIC50 value against TTDC00178>
7.23657200643706

$$$$

          11280715152D 1   1.00000     0.00000     0

 37 43  0     0  0            999 V2000
    5.4292   -5.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8667   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0875   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -1.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7417   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -8.4000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8917   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5292   -7.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9500   -7.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3500   -7.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7542   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -7.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6000   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -7.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -4.7542    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  2  2  0     0  0
  5  3  2  0     0  0
  6  7  2  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9 10  2  0     0  0
 10  1  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13 16  1  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16  7  1  0     0  0
 17 21  1  0     0  0
 18 15  1  0     0  0
 19 18  1  0     0  0
 20 11  2  0     0  0
 21 24  1  0     0  0
 22 19  2  0     0  0
 23 19  1  0     0  0
 24 26  1  0     0  0
 25  9  1  0     0  0
 26 23  1  0     0  0
 27 10  1  0     0  0
 28 17  1  0     0  0
 29 17  1  0     0  0
 30 12  1  0     0  0
 31 14  1  0     0  0
 32 33  1  0     0  0
 33 21  1  0     0  0
 34 35  1  0     0  0
 35 27  2  0     0  0
 36 30  2  0     0  0
 37 31  2  0     0  0
  9  4  1  0     0  0
 34 25  2  0     0  0
  5  6  1  0     0  0
 14 12  2  0     0  0
 13 11  1  0     0  0
 36 37  1  0     0  0
 28 32  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.09691001300806

><pIC50 value against TTDC00178>
6.09691001300806

$$$$

  SciTegic01161211262D

 35 39  0  0  0  0            999 V2000
   17.8043   -6.4421    0.0000 N   0  0
   18.5293   -6.8471    0.0000 C   0  0
   19.2367   -6.4297    0.0000 C   0  0
   19.2313   -5.6044    0.0000 N   0  0
   18.5122   -5.1981    0.0000 C   0  0
   17.7985   -5.6172    0.0000 C   0  0
   19.9425   -5.1862    0.0000 C   0  0
   16.3819   -8.0916    0.0000 C   0  0
   16.3807   -8.9190    0.0000 C   0  0
   17.0956   -9.3319    0.0000 N   0  0
   17.8120   -8.9185    0.0000 C   0  0
   17.8091   -8.0880    0.0000 C   0  0
   17.0938   -7.6789    0.0000 C   0  0
   18.5271   -9.3299    0.0000 C   0  0
   19.2409   -8.9163    0.0000 C   0  0
   19.9561   -9.3277    0.0000 C   0  0
   19.9527  -10.1511    0.0000 C   0  0
   20.6670  -10.5624    0.0000 N   0  0
   21.3818  -10.1487    0.0000 C   0  0
   21.3778   -9.3194    0.0000 C   0  0
   20.6630   -8.9119    0.0000 C   0  0
   22.0858   -8.9016    0.0000 C   0  0
   22.7982   -8.4855    0.0000 N   0  0
   20.6574   -8.0869    0.0000 N   0  0
   21.3691   -7.6696    0.0000 C   0  0
   22.0821   -8.0808    0.0000 C   0  0
   22.7933   -7.6642    0.0000 C   0  0
   21.3577   -6.8499    0.0000 C   0  0
   20.6383   -6.4461    0.0000 C   0  0
   22.2338   -5.6161    0.0000 C   0  0
   22.0659   -6.4309    0.0000 C   0  0
   22.7901   -6.8416    0.0000 C   0  0
   23.4037   -6.2786    0.0000 N   0  0
   23.0566   -5.5218    0.0000 C   0  0
   17.0913   -6.8539    0.0000 C   0  0
  8  9  2  0
 17 18  1  0
  2  3  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  3  4  1  0
 20 21  2  0
 21 16  1  0
 10 11  2  0
  4  5  1  0
 22 23  3  0
 20 22  1  0
 11 12  1  0
 21 24  1  0
  5  6  1  0
 24 25  1  0
 12 13  2  0
 25 26  2  0
 13  8  1  0
 26 27  1  0
 27 32  2  0
  1  2  1  0
 31 28  2  0
 28 25  1  0
 11 14  1  0
 28 29  1  0
 31 32  1  0
  4  7  1  0
 14 15  2  0
 15 16  1  0
  1  6  1  0
 30 31  1  0
 32 33  1  0
 33 34  1  0
 34 30  2  0
 16 17  2  0
 13 35  1  0
 35  1  1  0
M  END

><pIC50 value against TTDC00077>
6.61978875828839

><pIC50 value against TTDC00178>
7.85387196432176

$$$$

          11280715092D 1   1.00000     0.00000     0

 55 62  0     1  0            999 V2000
    3.9417   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7792   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167    0.5958    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1792   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -0.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1125   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -7.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792    1.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8167    2.0208    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1000    0.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6417    1.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5292   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917    1.9583    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8542   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -6.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917    0.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9792   -6.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917   -1.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4292   -7.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0792   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5292    2.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0000    1.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3500   -8.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7042   -0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5292    2.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0000   -8.3667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  3  2  0     0  0
  6 15  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  8  1  0     0  0
 10  7  1  0     0  0
 11  1  1  0     0  0
 12 14  1  0     0  0
 13  9  1  0     0  0
 14  5  1  0     0  0
 15 11  1  0     0  0
 16 28  1  0     0  0
 17 10  2  0     0  0
 18 13  1  0     0  0
 19 16  1  0     0  0
 20  7  1  0     0  0
 21 22  2  0     0  0
 22  6  1  0     0  0
 23 20  2  0     0  0
 24 10  1  0     0  0
 25  9  2  0     0  0
 26 16  1  0     0  0
 27 32  1  0     0  0
 28 36  1  0     0  0
 29 28  1  0     0  0
 30 24  2  0     0  0
 31 25  1  0     0  0
 32 29  1  0     0  0
 33 17  1  0     0  0
 34 13  2  0     0  0
 35 17  1  0     0  0
 36 33  1  0     0  0
 37 31  2  0     0  0
 38 30  1  0     0  0
 39 11  2  0     0  0
 40 12  2  0     0  0
 41 18  2  0     0  0
 42 33  2  0     0  0
 43 21  1  0     0  0
 44 20  1  0     0  0
 45 24  1  0     0  0
 46 25  1  0     0  0
 47 22  1  0     0  0
 48 23  1  0     0  0
 49 27  1  0     0  0
 50 26  1  0     0  0
 51 31  1  0     0  0
 52 30  1  0     0  0
 32 53  1  6     0  0
 54 38  1  0     0  0
 55 37  1  0     0  0
  6  4  2  0     0  0
 23  5  1  0     0  0
 12  2  1  0     0  0
  8 21  1  0     0  0
 38 35  2  0     0  0
 19 18  1  0     0  0
 37 34  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00077>
5

><pIC50 value against TTDC00178>
5

$$$$

          11280715262D 1   1.00000     0.00000     0

 43 51  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -8.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -8.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 18 21  1  1     0  0
 22 12  1  0     0  0
 23 21  1  0     0  0
 24 19  2  0     0  0
 10 25  1  1     0  0
  1 26  1  6     0  0
 27 14  1  0     0  0
 28 13  1  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 31 23  1  0     0  0
 32 21  1  0     0  0
 33 25  1  0     0  0
 34 31  2  0     0  0
 35 31  1  0     0  0
 36 27  2  0     0  0
 37 28  2  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
 40 35  2  0     0  0
 41 34  1  0     0  0
 42 40  1  0     0  0
  6 43  1  6     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
  3  5  1  0     0  0
  8 16  1  0     0  0
 29 38  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 39 30  2  0     0  0
 41 42  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6.15490195998574

><pIC50 value against TTDC00178>
6.15490195998574

$$$$

          11280714572D 1   1.00000     0.00000     0

 52 55  0     1  0            999 V2000
    4.7917   -1.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5000   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5042   -0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -0.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3542    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -1.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2167   -1.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0792    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -2.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5042    1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    1.2708    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3667    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792    2.5083    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6542    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9292    0.0333    0.0000 C   0  0  2  0  0  0           0  0  0
    9.0750    0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7917   -0.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5042    2.5000    0.0000 C   0  0  1  0  0  0           0  0  0
    6.2167    1.2708    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7917    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7792   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6292   -2.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6542    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3417   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -3.6500    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  1  1  0     0  0
  6  7  1  0     0  0
  9  7  1  1     0  0
  8  2  2  0     0  0
  9 14  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
  3 12  1  6     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15 19  1  0     0  0
 27 16  1  1     0  0
 17 10  1  0     0  0
 18  8  1  0     0  0
 19 20  1  1     0  0
 20 11  2  0     0  0
 21 12  1  0     0  0
 22 15  1  1     0  0
 23 19  1  0     0  0
 24 13  1  0     0  0
 25  6  2  0     0  0
  1 26  1  1     0  0
 27 29  1  0     0  0
 28 16  1  0     0  0
 29 22  1  0     0  0
 30 24  1  0     0  0
 31 18  2  0     0  0
 32 21  2  0     0  0
 33  9  1  0     0  0
 34 23  1  0     0  0
 35 34  1  0     0  0
 36 18  1  0     0  0
 24 37  1  1     0  0
 33 38  1  6     0  0
 39  5  1  0     0  0
 40  5  1  0     0  0
 41 44  1  0     0  0
 42 21  1  0     0  0
 43 41  1  0     0  0
 44 27  1  0     0  0
 45 33  1  0     0  0
 46 36  1  0     0  0
 47 42  1  0     0  0
 48 49  1  0     0  0
 49 51  1  0     0  0
 50 47  1  0     0  0
 51 50  1  0     0  0
 52 48  1  0     0  0
 17  2  1  0     0  0
 35 22  1  0     0  0
 28 30  1  1     0  0
 43 28  1  0     0  0
M  END

><pIC50 value against TTDC00077>
7.19246497193115

><pIC50 value against TTDC00178>
6.83120797968582

$$$$

          11280715202D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    4.5417   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292   -5.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -7.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -3.5875    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 18  2  0     0  0
  5 16  2  0     0  0
  6  4  1  0     0  0
  7 11  2  0     0  0
  8 12  1  0     0  0
  9 13  1  0     0  0
 10  2  2  0     0  0
 11  9  1  0     0  0
 12  9  2  0     0  0
 13  1  1  0     0  0
 14 10  1  0     0  0
 15  1  2  0     0  0
 16 14  1  0     0  0
 17 27  1  0     0  0
 18 19  1  0     0  0
 19 14  2  0     0  0
 20 22  2  0     0  0
 21  3  1  0     0  0
 22 15  1  0     0  0
 23  8  1  0     0  0
 24  7  1  0     0  0
 25  6  1  0     0  0
 26  6  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 21  1  0     0  0
 30 24  1  0     0  0
 31 23  1  0     0  0
 10 20  1  0     0  0
  7  3  1  0     0  0
  4  5  1  0     0  0
 17 28  1  0     0  0
M  END

><pIC50 value against TTDC00077>
5.88605664769316

><pIC50 value against TTDC00178>
5.88605664769316

$$$$

  CDK    9/16/09,10:0

 35 39  0  0  0  0  0  0  0  0999 V2000
   15.6948  -13.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6936  -14.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4082  -14.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1245  -14.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4064  -13.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1227  -13.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7383  -13.0702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4023  -12.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5792  -12.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9803  -13.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9789  -14.8607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9783  -15.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9770  -17.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6941  -16.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6916  -16.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4046  -15.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1166  -15.2630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2626  -16.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2640  -16.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9888  -16.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4745  -17.1742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1664  -16.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7559  -15.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9318  -15.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5174  -16.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330  -17.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7557  -17.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1702  -15.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9950  -15.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5219  -17.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971  -17.9324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2860  -18.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2834  -17.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4055  -15.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4094  -14.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  3  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  5  1  1  0  0  0  0 
 19 34  1  0  0  0  0 
 34 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 18  1  0  0  0  0 
  1 10  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  2  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  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 19  2  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 20 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 28  1  0  0  0  0 
 18 13  2  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 30  1  0  0  0  0 
 13 14  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 33  1  0  0  0  0 
 15 12  1  0  0  0  0 
  4  6  1  0  0  0  0 
 29 35  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.08618614761628

><pIC50 value against TTDC00178>
8.03621217265444

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
   16.1694  -24.6791    0.0000 C   0  0
   16.1682  -25.5065    0.0000 C   0  0
   16.8831  -25.9194    0.0000 C   0  0
   17.5995  -25.5060    0.0000 C   0  0
   17.5966  -24.6755    0.0000 C   0  0
   16.8813  -24.2664    0.0000 C   0  0
   18.3146  -25.9174    0.0000 C   0  0
   19.0284  -25.5038    0.0000 C   0  0
   19.7436  -25.9152    0.0000 C   0  0
   19.7402  -26.7386    0.0000 C   0  0
   20.4545  -27.1499    0.0000 N   0  0
   21.1693  -26.7362    0.0000 C   0  0
   21.1653  -25.9069    0.0000 C   0  0
   20.4505  -25.4994    0.0000 C   0  0
   21.8733  -25.4891    0.0000 C   0  0
   22.5857  -25.0730    0.0000 N   0  0
   20.4449  -24.6744    0.0000 N   0  0
   21.1566  -24.2571    0.0000 C   0  0
   21.8696  -24.6683    0.0000 C   0  0
   22.5808  -24.2517    0.0000 C   0  0
   21.1452  -23.4374    0.0000 C   0  0
   20.4258  -23.0336    0.0000 C   0  0
   22.0213  -22.2036    0.0000 C   0  0
   21.8534  -23.0184    0.0000 C   0  0
   22.5776  -23.4291    0.0000 C   0  0
   23.1912  -22.8661    0.0000 N   0  0
   22.8441  -22.1093    0.0000 C   0  0
   15.4548  -24.2668    0.0000 C   0  0
   15.4546  -23.4418    0.0000 N   0  0
   14.7420  -23.0261    0.0000 C   0  0
   14.7457  -22.2011    0.0000 C   0  0
   14.0331  -21.7854    0.0000 O   0  0
   14.0368  -20.9605    0.0000 C   0  0
 13 15  1  0
  7  8  2  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
 20 25  2  0
  9 10  2  0
 24 21  2  0
 21 18  1  0
  2  3  1  0
 21 22  1  0
 24 25  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
  1  2  2  0
  1 28  1  0
 13 14  2  0
 28 29  1  0
 14  9  1  0
 29 30  1  0
  4  7  1  0
 30 31  1  0
  3  4  2  0
 31 32  1  0
 15 16  3  0
 32 33  1  0
M  END

><pIC50 value against TTDC00077>
7.34678748622466

><pIC50 value against TTDC00178>
8.2839966563652

$$$$

  CDK    9/16/09,9:48

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.8726   -5.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -6.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858   -6.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -6.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -4.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002   -5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -4.6293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797   -3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -3.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -4.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570   -6.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -7.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -8.8950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740   -8.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715   -7.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -8.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404   -7.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456   -7.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290   -8.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415   -8.7388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -6.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -8.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -7.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926   -7.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071   -6.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027   -8.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272   -8.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -8.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417   -7.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982   -9.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 15 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  3  0  0  0  0 
  5  6  2  0  0  0  0 
 19 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 17  2  0  0  0  0 
 25 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 27 28  1  0  0  0  0 
 16 13  2  0  0  0  0 
 27 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 28 30  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.60205999132796

><pIC50 value against TTDC00178>
8.69897000433602

$$$$

  SciTegic01161211262D

 31 35  0  0  0  0            999 V2000
   10.6962  -17.4596    0.0000 C   0  0
   10.4797  -16.6601    0.0000 C   0  0
    9.6524  -16.6189    0.0000 C   0  0
    9.3576  -17.3930    0.0000 C   0  0
   10.0028  -17.9125    0.0000 O   0  0
   11.4122  -17.8720    0.0000 C   0  0
   11.4110  -18.6989    0.0000 C   0  0
   12.8414  -18.6984    0.0000 C   0  0
   12.8385  -17.8684    0.0000 C   0  0
   12.1236  -17.4595    0.0000 C   0  0
   12.8446  -16.2399    0.0000 C   0  0
   13.5464  -16.6713    0.0000 C   0  0
   14.2696  -16.2767    0.0000 C   0  0
   12.8603  -15.4196    0.0000 C   0  0
   13.5782  -15.0229    0.0000 C   0  0
   14.2857  -15.4497    0.0000 C   0  0
   14.5889  -14.1477    0.0000 C   0  0
   13.7656  -14.2182    0.0000 C   0  0
   13.5487  -17.4523    0.0000 C   0  0
   12.1542  -14.9939    0.0000 C   0  0
    8.6482  -17.8109    0.0000 C   0  0
    7.9307  -17.4049    0.0000 N   0  0
    7.9290  -16.5799    0.0000 C   0  0
    7.2155  -16.1739    0.0000 C   0  0
    6.5026  -16.5887    0.0000 S   0  0
    6.5077  -17.4142    0.0000 C   0  0
    7.2257  -17.8247    0.0000 C   0  0
   12.1254  -19.1114    0.0000 N   0  0
   12.1210  -16.6351    0.0000 N   0  0
   14.2616  -17.0371    0.0000 N   0  0
   14.9103  -14.9089    0.0000 N   0  0
 13 16  2  0
  7 28  1  0
 15 14  2  0
 14 11  1  0
 15 16  1  0
  3  4  2  0
 28  8  2  0
  4  5  1  0
  8  9  1  0
  5  1  1  0
 16 31  1  0
 31 17  1  0
 17 18  2  0
 18 15  1  0
  9 10  2  0
 10  6  1  0
 19 30  3  0
  9 19  1  0
  1  2  2  0
 14 20  1  0
  6  1  1  0
 10 29  1  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
 29 11  1  0
  6  7  2  0
 11 12  2  0
  2  3  1  0
 12 13  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 TTDC00077>
7.0268721464003

><pIC50 value against TTDC00178>
8.1249387366083

$$$$

  CDK    6/4/10,11:41

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.3763    2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371    1.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    3.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    3.4799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    4.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    4.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907    3.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    1.6895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075    0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -0.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    0.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0499    1.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    0.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6647    0.4598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813    0.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0942    0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1000   -0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3867   -0.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676   -0.3660    0.0000 C   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 
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 23 28  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.16115090926275

><pIC50 value against TTDC00178>
6.72124639904717

$$$$

          11280715262D 1   1.00000     0.00000     0

 45 53  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -7.6500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 12 19  1  1     0  0
 20 19  1  0     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 21  2  0     0  0
 10 27  1  1     0  0
  1 28  1  6     0  0
 29 24  1  0     0  0
 30 24  2  0     0  0
 31 36  2  0     0  0
 32 14  1  0     0  0
 33 15  1  0     0  0
 34 18  1  0     0  0
 35 17  1  0     0  0
 36 30  1  0     0  0
 37 29  2  0     0  0
 38 19  1  0     0  0
 39 31  1  0     0  0
 40 27  1  0     0  0
 41 32  2  0     0  0
 42 41  1  0     0  0
 43 44  1  0     0  0
 44 33  2  0     0  0
  6 45  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 42 35  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 37 31  1  0     0  0
 43 34  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6.45593195564972

><pIC50 value against TTDC00178>
6.45593195564972

$$$$

          08180812492D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
   -1.9210   -2.3861    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6378   -2.7944    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875   -3.5316    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4425   -3.5600    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1444   -2.6373    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6338   -0.3418    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9217    0.0750    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.2095   -0.3418    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1542   -1.3176    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2086   -1.3146    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2163   -0.3478    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.4971    0.0701    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6310   -1.1656    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3383   -1.5749    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3376   -2.3939    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9217   -1.5753    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6690   -1.9744    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9339    0.0597    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9217    0.9002    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2070    1.3127    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6363    1.3127    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3503    0.0675    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6455   -0.3580    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8003   -0.9252    0.0000 O   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  1  2  2  0     0  0
 16 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
 15  2  1  0     0  0
 16  1  1  0     0  0
  8  7  1  0     0  0
  2  3  1  0     0  0
  5 17  1  0     0  0
 17  9  2  0     0  0
  9 16  1  0     0  0
  3  4  2  0     0  0
 11 18  1  6     0  0
  4  5  1  0     0  0
  7 19  1  1     0  0
  5  1  1  0     0  0
 19 20  1  0     0  0
  6 13  1  0     0  0
 19 21  1  0     0  0
  8 12  1  0     0  0
  6 22  1  0     0  0
  9 10  1  0     0  0
 18 23  1  0     0  0
 10 11  1  0     0  0
  8 24  2  0     0  0
M  END

><pIC50 value against TTDC00077>
7.75202673363819

><pIC50 value against TTDC00178>
7.73048705578208

$$$$

  SciTegic01161211252D

 38 42  0  0  0  0            999 V2000
   -1.6500  -17.8566    0.0000 C   0  0
   -1.6500  -18.6816    0.0000 C   0  0
   -0.9401  -19.0896    0.0000 C   0  0
   -0.2256  -18.6816    0.0000 C   0  0
   -0.2256  -17.8566    0.0000 C   0  0
   -0.9401  -17.4396    0.0000 C   0  0
    0.4863  -19.0953    0.0000 C   0  0
    1.1995  -18.6839    0.0000 C   0  0
    1.9160  -19.0975    0.0000 C   0  0
    1.9115  -19.9203    0.0000 C   0  0
    2.6225  -20.3339    0.0000 N   0  0
    3.3414  -19.9224    0.0000 C   0  0
    3.3398  -19.0928    0.0000 C   0  0
    2.6235  -18.6834    0.0000 C   0  0
    2.6204  -17.8584    0.0000 N   0  0
    3.3361  -17.4431    0.0000 C   0  0
    4.0469  -17.8539    0.0000 C   0  0
    4.7620  -17.4394    0.0000 C   0  0
    3.3278  -16.6209    0.0000 C   0  0
    4.0351  -16.2039    0.0000 C   0  0
    4.7569  -16.6135    0.0000 C   0  0
    5.3659  -16.0560    0.0000 N   0  0
    5.0281  -15.3044    0.0000 C   0  0
    4.2060  -15.3952    0.0000 C   0  0
    2.6116  -16.2149    0.0000 C   0  0
   -2.3685  -17.4464    0.0000 S   0  0
   -3.0798  -17.8612    0.0000 N   0  0
   -1.9616  -16.7291    0.0000 O   0  0
   -2.7866  -16.7291    0.0000 O   0  0
   -3.8004  -17.4528    0.0000 C   0  0
   -4.5093  -17.8637    0.0000 C   0  0
   -4.5113  -18.6891    0.0000 N   0  0
   -3.7976  -19.1017    0.0000 C   0  0
   -3.0772  -18.6889    0.0000 C   0  0
   -5.2243  -19.1009    0.0000 C   0  0
    1.1927  -20.3301    0.0000 C   0  0
    4.0514  -18.6787    0.0000 C   0  0
    4.7700  -19.0903    0.0000 N   0  0
 17 18  1  0
 18 21  2  0
  8  9  1  0
 20 19  2  0
 19 16  1  0
 20 21  1  0
  2  3  2  0
  9 10  2  0
  3  4  1  0
 10 11  1  0
  4  5  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  2  0
 19 25  1  0
  5  6  1  0
  1 26  1  0
 12 13  1  0
 26 27  1  0
 26 28  2  0
 13 14  2  0
 26 29  2  0
 27 30  1  0
 14  9  1  0
  4  7  1  0
 14 15  1  0
  1  2  1  0
 27 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 15 16  1  0
 32 35  1  0
  7  8  2  0
 10 36  1  0
 16 17  2  0
  1  6  2  0
 13 37  1  0
 37 38  3  0
M  END

><pIC50 value against TTDC00077>
5.35654732351381

><pIC50 value against TTDC00178>
8.03151705144606

$$$$

  SciTegic01161211242D

 35 40  0  0  0  0            999 V2000
   13.7665   -0.8037    0.0000 C   0  0
   13.7637   -1.6315    0.0000 C   0  0
   14.4787   -2.0447    0.0000 C   0  0
   14.4788   -0.3917    0.0000 C   0  0
   15.9853   -0.5439    0.0000 O   0  0
   15.1937   -0.8016    0.0000 C   0  0
   15.1953   -1.6348    0.0000 C   0  0
   15.9889   -1.8894    0.0000 C   0  0
   16.4739   -1.2136    0.0000 C   0  0
   17.2998   -1.2173    0.0000 C   0  0
   17.7061   -1.9352    0.0000 C   0  0
   18.5303   -1.9406    0.0000 N   0  0
   18.9480   -1.2282    0.0000 C   0  0
   18.5355   -0.5088    0.0000 C   0  0
   17.7127   -0.5069    0.0000 C   0  0
   18.9488    0.2005    0.0000 C   0  0
   19.3632    0.9138    0.0000 N   0  0
   17.3020    0.2087    0.0000 N   0  0
   17.7163    0.9221    0.0000 C   0  0
   18.5403    0.9146    0.0000 C   0  0
   18.9545    1.6272    0.0000 C   0  0
   17.3040    1.6300    0.0000 C   0  0
   16.4790    1.6279    0.0000 C   0  0
   17.4629    3.1334    0.0000 C   0  0
   17.7145    2.3432    0.0000 C   0  0
   18.5444    2.3394    0.0000 C   0  0
   18.8032    3.1282    0.0000 N   0  0
   18.1322    3.6168    0.0000 C   0  0
   13.0492   -2.0422    0.0000 C   0  0
   12.3355   -1.6284    0.0000 N   0  0
   12.3400   -0.8036    0.0000 C   0  0
   11.6272   -0.3898    0.0000 C   0  0
   10.9110   -0.8011    0.0000 C   0  0
   10.9121   -1.6304    0.0000 C   0  0
   11.6256   -2.0404    0.0000 C   0  0
 16 17  3  0
 14 16  1  0
  7  8  1  0
 15 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
 21 26  2  0
  6  7  1  0
 25 22  2  0
 22 19  1  0
 10 11  1  0
 22 23  1  0
 25 26  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  7  2  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 13 14  2  0
  2 29  1  0
  1  2  2  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
 15 10  2  0
 31 32  1  0
 10  9  1  0
 32 33  1  0
  6  4  2  0
 33 34  1  0
  5  6  1  0
 34 35  1  0
 35 30  1  0
M  END

><pIC50 value against TTDC00077>
7.60205999132796

><pIC50 value against TTDC00178>
8.88605664769316

$$$$

          11280714462D 1   1.00000     0.00000     0

 26 26  0     1  0            999 V2000
    2.0792   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -0.8667    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6750    0.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0000   -0.0917    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7667   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0583   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    0.1708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5375   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2125    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375    0.9708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3958   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8125    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6167    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  3  6  1  1     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  7  2  0     0  0
  5 11  1  6     0  0
 12 11  1  0     0  0
 13  7  1  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 17  1  0     0  0
 17 20  1  0     0  0
 18 25  1  0     0  0
 19 18  1  0     0  0
 20 22  1  0     0  0
 21 23  1  0     0  0
 22 21  1  0     0  0
 23 19  1  0     0  0
 24 15  1  0     0  0
 25 24  1  0     0  0
 26 16  1  0     0  0
  4  5  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.69897000433602

><pIC50 value against TTDC00178>
6.69897000433602

$$$$

          11280715262D 1   1.00000     0.00000     0

 48 56  0     1  0            999 V2000
    2.5292   -2.4167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8792   -1.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9417   -1.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3417   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -2.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8167   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5667    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3792    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -4.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1042   -4.8917    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
    2.0167    1.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -5.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5542    1.4833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4958   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -3.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3125   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8125   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -2.4167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 12 19  1  1     0  0
 20 19  1  0     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 26  1  0     0  0
 25 20  1  0     0  0
 26 34  2  0     0  0
 27 20  2  0     0  0
 28 21  2  0     0  0
 29 24  2  0     0  0
 10 30  1  1     0  0
 31 25  1  0     0  0
 32 25  2  0     0  0
  1 33  1  6     0  0
 34 32  1  0     0  0
 35 31  2  0     0  0
 36 24  1  0     0  0
 37 14  1  0     0  0
 38 15  1  0     0  0
 39 18  1  0     0  0
 40 17  1  0     0  0
 41 19  1  0     0  0
 42 30  1  0     0  0
 43 36  1  0     0  0
 44 37  2  0     0  0
 45 44  1  0     0  0
 46 47  1  0     0  0
 47 38  2  0     0  0
  6 48  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 45 40  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 35 26  1  0     0  0
 46 39  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6.5016894462104

><pIC50 value against TTDC00178>
6.5016894462104

$$$$

  SciTegic10121214132D

 37 44  0  0  0  0            999 V2000
    5.3417  -11.3667    0.0000 C   0  0  1  0  0  0
    5.0167  -10.5625    0.0000 N   0  0
    6.9333  -10.5583    0.0000 N   0  0
    5.5625   -9.9500    0.0000 C   0  0
    6.3875   -9.9500    0.0000 C   0  0
    6.0542  -10.9583    0.0000 O   0  0
    6.7167  -11.3542    0.0000 C   0  0  2  0  0  0
    6.3875   -8.5292    0.0000 C   0  0
    6.8000   -9.2375    0.0000 C   0  0
    5.1500   -9.2375    0.0000 C   0  0
    5.5625   -8.5292    0.0000 C   0  0
    6.6417   -7.7417    0.0000 C   0  0
    5.9708   -7.2583    0.0000 N   0  0
    4.2625  -10.2292    0.0000 C   0  0
    7.6833  -10.2250    0.0000 C   0  0
    5.3375  -12.1875    0.0000 C   0  0  1  0  0  0
    5.3042   -7.7458    0.0000 C   0  0  1  0  0  0
    4.3500   -9.4167    0.0000 C   0  0
    7.6000   -9.4125    0.0000 C   0  0
    6.7625  -12.1958    0.0000 C   0  0
    6.0458  -12.6042    0.0000 C   0  0  1  0  0  0
    7.4250   -7.4833    0.0000 O   0  0
    4.6208  -12.5958    0.0000 O   0  0
    4.5417  -11.5792    0.0000 C   0  0
    4.5208   -7.4917    0.0000 O   0  0
    6.0417  -13.4292    0.0000 N   0  0
    3.5208  -10.5625    0.0000 C   0  0
    8.4292  -10.5583    0.0000 C   0  0
    3.6875   -8.9375    0.0000 C   0  0
    8.2583   -8.9333    0.0000 C   0  0
    6.7542  -13.8417    0.0000 C   0  0
    9.0042   -9.2625    0.0000 C   0  0
    2.9375   -9.2708    0.0000 C   0  0
    2.8583  -10.0875    0.0000 C   0  0
    9.0917  -10.0792    0.0000 C   0  0
    7.5125  -11.5667    0.0000 H   0  0
    4.6161  -13.4208    0.0000 C   0  0
  2  1  1  0
  3  7  1  0
  4  2  1  0
  5  4  1  0
  6  1  1  0
  7  6  1  0
  8 11  2  0
  9  5  2  0
 10  4  2  0
 11 10  1  0
 12  8  1  0
 13 17  1  0
 14  2  1  0
 15  3  1  0
 16  1  1  0
 17 11  1  0
 18 14  2  0
 19  9  1  0
 20 21  1  0
 21 16  1  0
 22 12  2  0
 16 23  1  1
  1 24  1  6
 17 25  1  6
 21 26  1  1
 27 14  1  0
 28 15  1  0
 29 18  1  0
 30 19  1  0
 31 26  1  0
 32 30  2  0
 33 34  1  0
 34 27  2  0
 35 28  2  0
  7 36  1  6
  3  5  1  0
 18 10  1  0
  7 20  1  0
  8  9  1  0
 15 19  2  0
 33 29  2  0
 13 12  1  0
 32 35  1  0
 23 37  1  0
M  END

><pIC50 value against TTDC00077>
8.38721614328026

><pIC50 value against TTDC00178>
8.38721614328026

$$$$

          05140812122D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
   11.8871   -0.6699    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8697   -1.4972    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5744   -1.9240    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6047   -0.2711    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3147   -0.6938    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2990   -1.5252    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0850   -1.7970    0.0000 N   0  0  3  0  0  0           0  0  0
   14.5864   -1.1337    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5941    0.7508    0.0000 N   0  0  3  0  0  0           0  0  0
   13.2813    1.1611    0.0000 C   0  0  2  0  0  0           0  0  0
   11.8746    1.1544    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0017    0.7590    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2693    1.9860    0.0000 C   0  0  3  0  0  0           0  0  0
   13.9777    2.4088    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5490    2.3880    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0136   -0.0659    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7100    1.1818    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4304    0.7798    0.0000 C   0  0  2  0  0  0           0  0  0
   16.1387    1.2026    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8591    0.8005    0.0000 O   0  0  0  0  0  0           0  0  0
   15.4424   -0.0451    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1107   -0.4495    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4677   -2.5277    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2920   -2.5617    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7335   -1.8647    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5578   -1.8987    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9993   -1.2018    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8235   -1.2357    0.0000 C   0  0  0  0  0  0           0  0  0
 10 13  1  1     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 13 15  1  0     0  0
  6  7  1  0     0  0
 12 16  2  0     0  0
  7  8  1  0     0  0
 12 17  1  0     0  0
  8 22  2  0     0  0
 17 18  1  0     0  0
 22  5  1  0     0  0
 18 19  1  6     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  9  1  0     0  0
 18 21  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  9 10  1  0     0  0
  7 23  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
  9 11  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 10 12  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00077>
9.33724216831843

><pIC50 value against TTDC00178>
8.85387196432176

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
    5.6902  -16.6916    0.0000 C   0  0
    5.6891  -17.5190    0.0000 C   0  0
    6.4039  -17.9319    0.0000 N   0  0
    7.1203  -17.5185    0.0000 C   0  0
    7.1175  -16.6880    0.0000 C   0  0
    6.4021  -16.2789    0.0000 C   0  0
    7.8355  -17.9299    0.0000 C   0  0
    8.5493  -17.5163    0.0000 C   0  0
    9.2644  -17.9277    0.0000 C   0  0
    9.2610  -18.7511    0.0000 C   0  0
    9.9753  -19.1624    0.0000 N   0  0
   10.6901  -18.7487    0.0000 C   0  0
   10.6861  -17.9194    0.0000 C   0  0
    9.9713  -17.5119    0.0000 C   0  0
   11.3941  -17.5016    0.0000 C   0  0
   12.1065  -17.0855    0.0000 N   0  0
    9.9657  -16.6869    0.0000 N   0  0
   10.6774  -16.2696    0.0000 C   0  0
   11.3905  -16.6808    0.0000 C   0  0
   12.1017  -16.2642    0.0000 C   0  0
   10.6661  -15.4499    0.0000 C   0  0
    9.9466  -15.0461    0.0000 C   0  0
   11.5421  -14.2161    0.0000 C   0  0
   11.3743  -15.0309    0.0000 C   0  0
   12.0984  -15.4416    0.0000 C   0  0
   12.7120  -14.8786    0.0000 N   0  0
   12.3650  -14.1218    0.0000 C   0  0
    4.9757  -16.2793    0.0000 C   0  0
    4.9755  -15.4543    0.0000 N   0  0
    5.6935  -15.0372    0.0000 C   0  0
    5.6952  -14.2158    0.0000 C   0  0
    4.9825  -13.7996    0.0000 C   0  0
    4.2663  -14.2110    0.0000 C   0  0
    4.2629  -15.0386    0.0000 C   0  0
  7  8  2  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
 20 25  2  0
  9 10  2  0
 24 21  2  0
 21 18  1  0
  2  3  1  0
 21 22  1  0
 24 25  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
  1  2  2  0
  1 28  1  0
 13 14  2  0
 28 29  1  0
 29 30  1  0
 14  9  1  0
  4  7  1  0
  3  4  2  0
 15 16  3  0
 13 15  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END

><pIC50 value against TTDC00077>
7.11918640771921

><pIC50 value against TTDC00178>
7.85387196432176

$$$$

  Mrv0541 04051115152D          

 24 29  0  0  0  0            999 V2000
    0.7353   -1.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -2.0853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929   -0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324    1.2263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    0.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210   -0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    1.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -1.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    1.2263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503    0.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641    0.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9852   -0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    1.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 20 21  1  0  0  0  0
 24 23  2  0  0  0  0
 14 13  2  0  0  0  0
 14  2  1  0  0  0  0
 15 14  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 24 19  1  0  0  0  0
  1  2  1  0  0  0  0
 19 18  1  0  0  0  0
 16 15  2  0  0  0  0
  3 15  1  0  0  0  0
 16 17  1  0  0  0  0
  3  1  1  0  0  0  0
 17 18  1  0  0  0  0
  4  3  2  0  0  0  0
 17  5  2  0  0  0  0
  5  4  1  0  0  0  0
  8  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 12  7  2  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END

><pIC50 value against TTDC00077>
5.61083391563547

><pIC50 value against TTDC00178>
5.61083391563547

$$$$

          11280715202D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    4.8917   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -5.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7500   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -4.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1750   -4.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1750   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -7.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4625   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -5.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4625   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4542   -4.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -8.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -6.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -7.7667    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  8  1  0     0  0
  5  9  2  0     0  0
  6 10  1  0     0  0
  7  2  2  0     0  0
  8  6  2  0     0  0
  9  6  1  0     0  0
 10  1  1  0     0  0
 11  1  2  0     0  0
 12  7  1  0     0  0
 13 19  2  0     0  0
 14 16  2  0     0  0
 15  3  1  0     0  0
 16 11  1  0     0  0
 17  4  1  0     0  0
 18  5  1  0     0  0
 19 12  1  0     0  0
 20 12  2  0     0  0
 21 25  2  0     0  0
 22 15  1  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
 25 20  1  0     0  0
  7 14  1  0     0  0
  3  4  2  0     0  0
 21 13  1  0     0  0
M  END

><pIC50 value against TTDC00077>
5.85387196432176

><pIC50 value against TTDC00178>
5.85387196432176

$$$$

  Mrv0541 04051115152D          

 33 37  0  0  0  0            999 V2000
   -8.0717  -18.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5197  -19.3870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1139  -16.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3688  -17.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1575  -15.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9026  -14.3842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1180  -14.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3875  -13.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2080  -13.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5435  -12.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0586  -12.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2381  -12.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9026  -13.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1180  -13.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4505  -12.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4505  -11.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1180  -11.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6659  -11.7394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1810  -12.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3560  -12.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6659  -13.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4110  -13.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6263  -14.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9119  -13.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974  -14.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974  -14.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9119  -15.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6263  -14.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4110  -15.1938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8959  -14.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6659  -15.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8168  -17.9892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8787  -18.9454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  4  3  1  0  0  0  0
 31  3  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 14  7  2  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  2  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  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
 28 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
M  END

><pIC50 value against TTDC00077>
8

><pIC50 value against TTDC00178>
8

$$$$

  CDK    6/4/10,11:41

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.7807    2.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7795    1.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4944    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2107    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4926    3.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2090    2.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8247    3.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4886    3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6654    3.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0662    3.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0648    1.4523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0642    0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3494    0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3484   -0.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0630   -1.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7800   -0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7775    0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4941    0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2073    1.0499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6357    0.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9205    0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2068    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4917    0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    0.6361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7858    1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762    1.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551    0.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0692    0.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0809    2.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 30  1  6  0  0  0 
M  END

><pIC50 value against TTDC00077>
5.88605664769316

><pIC50 value against TTDC00178>
6.92081875395237

$$$$

          11280715362D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    4.7542   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -3.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4750   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.2208    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4792   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.7542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.0042   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5292   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -6.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7542   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0792    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  4  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  5  2  0     0  0
 12 13  1  0     0  0
 13  4  2  0     0  0
 14 10  1  0     0  0
 15 11  1  0     0  0
 16  6  2  0     0  0
 17 12  2  0     0  0
 18  3  1  0     0  0
 19 18  1  0     0  0
 20 23  1  0     0  0
 21  7  2  0     0  0
 22  9  2  0     0  0
 23 19  1  0     0  0
 24 14  1  0     0  0
 25 15  1  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 21  1  0     0  0
 29 22  1  0     0  0
 30 25  2  0     0  0
 31 24  2  0     0  0
  7  9  1  0     0  0
 14 15  2  0     0  0
 28 29  2  0     0  0
 12  8  1  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDC00077>
7

><pIC50 value against TTDC00178>
7

$$$$

  CDK    6/4/10,11:41

 31 34  0  0  0  0  0  0  0  0999 V2000
   21.2926  -22.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2914  -23.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0062  -23.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7226  -23.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0044  -21.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7209  -22.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3365  -21.7924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0005  -21.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1772  -21.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5781  -21.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5767  -23.5831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5761  -24.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8612  -24.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8602  -25.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5749  -26.0564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2919  -25.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2894  -24.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0059  -24.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7192  -23.9855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1476  -24.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4323  -24.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7187  -24.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0036  -24.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2899  -24.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5748  -24.8104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8618  -24.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1488  -24.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1430  -25.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8566  -26.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5758  -25.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4263  -26.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
 25 30  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
  3  4  2  0  0  0  0 
 28 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.20760831050175

><pIC50 value against TTDC00178>
7.95860731484177

$$$$

  CDK    6/4/10,11:41

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.7484  -10.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472  -10.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619  -11.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783  -10.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601   -9.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765  -10.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922   -9.5851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562   -8.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330   -8.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -9.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324  -11.3758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318  -12.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170  -12.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160  -13.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305  -13.8491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477  -13.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452  -12.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617  -12.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748  -11.7781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033  -12.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119  -12.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255  -12.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407  -12.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543  -12.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466  -11.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562  -10.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6738  -11.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773  -12.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633  -12.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858  -10.9404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812  -10.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933   -9.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645   -9.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  4  6  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.50863830616573

><pIC50 value against TTDC00178>
7.50863830616573

$$$$

  CDK    9/16/09,10:8

 34 38  0  0  0  0  0  0  0  0999 V2000
   -5.0697   -6.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567   -6.0579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455   -6.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345   -6.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345   -5.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -4.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567   -5.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -4.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -5.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -4.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826   -5.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826   -6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431   -6.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -6.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -5.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491   -4.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742   -6.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742   -7.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -7.6967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -7.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -6.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -6.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -6.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292   -5.6330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -5.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011   -4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011   -3.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337   -4.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2093   -5.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337   -3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078   -3.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657   -2.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1835   -2.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   -3.3907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  7  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  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 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  3  0  0  0  0 
 22 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 31  1  0  0  0  0 
 30 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 26  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 34 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.79588001734407

><pIC50 value against TTDC00178>
7.13667713987954

$$$$

          11280715262D 1   1.00000     0.00000     0

 47 55  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -7.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -8.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -8.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 12 19  1  1     0  0
 20 19  1  0     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 26  1  0     0  0
 25 20  1  0     0  0
 26 34  1  0     0  0
 27 20  2  0     0  0
 28 21  2  0     0  0
 29 24  2  0     0  0
 10 30  1  1     0  0
 31 25  2  0     0  0
 32 25  1  0     0  0
  1 33  1  6     0  0
 34 32  2  0     0  0
 35 31  1  0     0  0
 36 24  1  0     0  0
 37 15  1  0     0  0
 38 14  1  0     0  0
 39 17  1  0     0  0
 40 18  1  0     0  0
 41 19  1  0     0  0
 42 30  1  0     0  0
 43 44  1  0     0  0
 44 37  2  0     0  0
 45 38  2  0     0  0
 46 45  1  0     0  0
  6 47  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 46 39  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 35 26  2  0     0  0
 43 40  2  0     0  0
M  END

><pIC50 value against TTDC00077>
7.20760831050175

><pIC50 value against TTDC00178>
7.20760831050175

$$$$

          11280715372D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
    4.7500   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4667   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4750   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.0917    0.0000 S   0  0  0  0  0  0           0  0  0
    6.0042   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -6.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -6.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6875    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6875   -5.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5250   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -3.4167    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  4  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  5  2  0     0  0
 12 13  1  0     0  0
 13  4  2  0     0  0
 14 21  1  0     0  0
 15 14  2  0     0  0
 16 10  1  0     0  0
 17 11  1  0     0  0
 18 14  1  0     0  0
 19  6  2  0     0  0
 20 12  2  0     0  0
 21 30  1  0     0  0
 22  3  1  0     0  0
 23  7  2  0     0  0
 24  9  2  0     0  0
 25 22  1  0     0  0
 26 15  1  0     0  0
 27 18  1  0     0  0
 28 16  1  0     0  0
 29 17  1  0     0  0
 30 25  1  0     0  0
 31 23  1  0     0  0
 32 24  1  0     0  0
 33 29  2  0     0  0
 34 28  2  0     0  0
  7  9  1  0     0  0
 16 17  2  0     0  0
 31 32  2  0     0  0
 12  8  1  0     0  0
 34 33  1  0     0  0
 27 26  1  0     0  0
M  END

><pIC50 value against TTDC00077>
7.52287874528034

><pIC50 value against TTDC00178>
7.52287874528034

$$$$

  CDK    9/16/09,10:0

 33 37  0  0  0  0  0  0  0  0999 V2000
    0.7150  -20.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139  -21.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286  -22.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448  -21.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268  -20.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431  -20.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586  -20.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226  -19.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996  -19.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007  -20.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007  -22.0339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014  -22.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026  -24.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144  -24.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118  -23.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250  -22.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370  -22.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171  -24.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156  -23.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028  -23.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909  -23.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052  -24.3474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132  -23.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238  -22.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478  -22.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623  -23.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0466  -24.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240  -24.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4578  -25.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2825  -25.1057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6937  -25.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6962  -24.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094  -22.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 12  1  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  3  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  5  1  1  0  0  0  0 
  1 10  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  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 19  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 
 21 23  1  0  0  0  0 
 18 13  2  0  0  0  0 
 27 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  1  0  0  0  0 
 13 14  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 24 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.38721614328026

><pIC50 value against TTDC00178>
7

$$$$

  CDK    6/4/10,11:41

 35 38  0  0  0  0  0  0  0  0999 V2000
   14.5890  -11.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5879  -12.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3026  -12.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0190  -12.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3008  -11.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0173  -11.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6329  -11.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2969  -10.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4737  -10.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8745  -11.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8731  -12.8507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8724  -13.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1576  -14.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566  -14.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8712  -15.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5884  -14.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5858  -14.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3023  -13.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0156  -13.2530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4440  -13.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7288  -14.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0152  -13.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2999  -14.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5863  -13.6669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5940  -12.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8845  -12.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669  -12.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634  -13.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8775  -14.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4549  -12.4153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4595  -11.5903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536  -10.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2844  -11.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6345  -11.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4468  -14.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  4  6  1  0  0  0  0 
 31 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 31 34  2  0  0  0  0 
  6  7  1  0  0  0  0 
 28 35  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.60205999132796

><pIC50 value against TTDC00178>
7.24412514432751

$$$$

          11280715152D 1   1.00000     0.00000     0

 32 37  0     0  0            999 V2000
    4.4792   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -3.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5917   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -0.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0917   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -3.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1167   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4125   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8292   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -4.1500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3542   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -5.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2292   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0500   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -1.7250    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  2  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11  3  1  0     0  0
 12 10  1  0     0  0
 13 11  2  0     0  0
 14  4  1  0     0  0
 15 14  2  0     0  0
 16  6  1  0     0  0
 17  5  1  0     0  0
 18  8  2  0     0  0
 19  7  2  0     0  0
 20 23  1  0     0  0
 21 12  1  0     0  0
 22 11  1  0     0  0
 23 17  1  0     0  0
 24 13  1  0     0  0
 25 14  1  0     0  0
 26 28  1  0     0  0
 27 15  1  0     0  0
 28 23  1  0     0  0
 29 22  2  0     0  0
 30 29  1  0     0  0
 31 25  2  0     0  0
 32 31  1  0     0  0
  7  9  1  0     0  0
 13  6  1  0     0  0
 12 15  1  0     0  0
 30 24  2  0     0  0
 16 20  1  0     0  0
 27 32  2  0     0  0
M  END

><pIC50 value against TTDC00077>
8.31875876262441

><pIC50 value against TTDC00178>
7.92081875395237

$$$$

          11280715262D 1   1.00000     0.00000     0

 40 47  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -6.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167   -5.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12 20  1  0     0  0
 13 14  1  0     0  0
 14 11  2  0     0  0
 15  2  1  0     0  0
 16  3  1  0     0  0
 17  8  1  0     0  0
 18 16  2  0     0  0
 19 15  2  0     0  0
  8 20  1  1     0  0
 21 13  1  0     0  0
 22 23  1  0     0  0
 23 14  1  0     0  0
 24 12  2  0     0  0
 25 12  2  0     0  0
 26 21  2  0     0  0
  9 27  1  1     0  0
  1 28  1  6     0  0
 29 12  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 32 18  1  0     0  0
 33 19  1  0     0  0
 34 20  1  0     0  0
 35 27  1  0     0  0
 36 31  2  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
  6 40  1  6     0  0
  6 17  1  0     0  0
 19 11  1  0     0  0
  3  5  1  0     0  0
 10 18  1  0     0  0
 38 33  2  0     0  0
 10 13  2  0     0  0
 22 21  1  0     0  0
 39 32  2  0     0  0
M  END

><pIC50 value against TTDC00077>
7.09151498112135

><pIC50 value against TTDC00178>
7.09151498112135

$$$$

  CDK    9/16/09,10:7

 34 38  0  0  0  0  0  0  0  0999 V2000
    6.5118  -19.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5106  -20.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255  -20.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421  -20.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9392  -19.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2237  -19.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957  -20.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951  -21.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6537  -20.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6537  -21.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3680  -22.1816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0829  -21.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0789  -20.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3640  -20.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7870  -20.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4995  -20.1044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3604  -19.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0732  -19.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7881  -19.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5004  -19.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4972  -18.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0665  -18.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7778  -18.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6033  -17.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7841  -17.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525  -17.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0803  -22.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0796  -23.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618  -23.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592  -24.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716  -24.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7883  -24.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7926  -23.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679  -25.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  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 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 23  1  0  0  0  0 
 22 18  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
 12 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 22  1  0  0  0  0 
  1  2  2  0  0  0  0 
  8 27  1  0  0  0  0 
 13 14  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14  9  1  0  0  0  0 
  4  9  1  0  0  0  0 
  2  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  3  0  0  0  0 
 28 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 
 13 15  1  0  0  0  0 
 31 34  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.43179827593301

><pIC50 value against TTDC00178>
7.74472749489669

$$$$

  SciTegic01161211242D

 35 40  0  0  0  0            999 V2000
   15.8963  -12.7055    0.0000 C   0  0
   15.6284  -13.4882    0.0000 C   0  0
   16.1716  -14.1095    0.0000 C   0  0
   16.7032  -12.5445    0.0000 C   0  0
   18.0806  -13.1731    0.0000 O   0  0
   17.2483  -13.1625    0.0000 C   0  0
   16.9819  -13.9519    0.0000 C   0  0
   17.6513  -14.4480    0.0000 C   0  0
   18.3274  -13.9646    0.0000 C   0  0
   19.0476  -14.3686    0.0000 C   0  0
   19.0544  -15.1934    0.0000 C   0  0
   19.7723  -15.5981    0.0000 N   0  0
   20.4832  -15.1779    0.0000 C   0  0
   20.4717  -14.3489    0.0000 C   0  0
   19.7533  -13.9479    0.0000 C   0  0
   21.1773  -13.9294    0.0000 C   0  0
   21.8857  -13.5069    0.0000 N   0  0
   19.7415  -13.1231    0.0000 N   0  0
   20.4500  -12.7005    0.0000 C   0  0
   21.1666  -13.1068    0.0000 C   0  0
   21.8746  -12.6850    0.0000 C   0  0
   20.4330  -11.8815    0.0000 C   0  0
   19.7107  -11.4830    0.0000 C   0  0
   21.3014  -10.6444    0.0000 C   0  0
   21.1380  -11.4572    0.0000 C   0  0
   21.8617  -11.8633    0.0000 C   0  0
   22.4706  -11.2992    0.0000 N   0  0
   22.1211  -10.5465    0.0000 C   0  0
   14.8030  -13.4932    0.0000 C   0  0
   14.3868  -12.7810    0.0000 N   0  0
   14.7967  -12.0688    0.0000 C   0  0
   14.3840  -11.3588    0.0000 C   0  0
   13.5589  -11.3590    0.0000 O   0  0
   13.1482  -12.0753    0.0000 C   0  0
   13.5625  -12.7915    0.0000 C   0  0
 16 17  3  0
 14 16  1  0
  7  8  1  0
 15 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
 21 26  2  0
  6  7  1  0
 25 22  2  0
 22 19  1  0
 10 11  1  0
 22 23  1  0
 25 26  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  7  2  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 13 14  2  0
  2 29  1  0
  1  2  2  0
 29 30  1  0
 30 31  1  0
 14 15  1  0
 15 10  2  0
 10  9  1  0
  6  4  2  0
  5  6  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

><pIC50 value against TTDC00077>
6.91721462968355

><pIC50 value against TTDC00178>
7.88605664769316

$$$$

          11280715372D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    4.9042   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -2.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3667    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417    1.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -2.6875    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1667   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -6.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9292   -6.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -7.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417    1.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -4.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4667   -5.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -2.2125    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  2  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14 17  1  0     0  0
 15 14  1  0     0  0
 16  5  1  0     0  0
 17 25  1  0     0  0
 18 15  3  0     0  0
 19 12  1  0     0  0
 20 16  3  0     0  0
 21 13  1  0     0  0
 22  6  2  0     0  0
 23  9  2  0     0  0
 24  4  1  0     0  0
 25 32  1  0     0  0
 26 17  2  0     0  0
 27 10  2  0     0  0
 28 11  2  0     0  0
 29 24  1  0     0  0
 30 19  2  0     0  0
 31 21  2  0     0  0
 32 29  1  0     0  0
 33 27  1  0     0  0
 34 28  1  0     0  0
 35 30  1  0     0  0
 36 31  1  0     0  0
 10 11  1  0     0  0
 19 21  1  0     0  0
 33 34  2  0     0  0
  9  8  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDC00077>
7.48148606012211

><pIC50 value against TTDC00178>
7.48148606012211

$$$$

  SciTegic01161211242D

 33 37  0  0  0  0            999 V2000
   -1.3638   -8.2117    0.0000 C   0  0
   -1.3650   -9.0389    0.0000 C   0  0
   -0.6502   -9.4518    0.0000 N   0  0
    0.0662   -9.0385    0.0000 C   0  0
    0.0633   -8.2080    0.0000 C   0  0
   -0.6520   -7.7989    0.0000 C   0  0
   -0.6545   -6.9741    0.0000 N   0  0
    0.0694   -6.5786    0.0000 C   0  0
    0.7716   -7.0103    0.0000 C   0  0
    1.4951   -6.6155    0.0000 C   0  0
    0.0851   -5.7579    0.0000 C   0  0
    0.8034   -5.3611    0.0000 C   0  0
    1.5113   -5.7881    0.0000 C   0  0
    2.1362   -5.2469    0.0000 N   0  0
    1.8145   -4.4853    0.0000 C   0  0
    0.9909   -4.5559    0.0000 C   0  0
    0.7739   -7.7916    0.0000 C   0  0
    1.4868   -7.3766    0.0000 N   0  0
   -0.6214   -5.3320    0.0000 C   0  0
   -2.0783   -7.7993    0.0000 C   0  0
   -2.0751   -6.9735    0.0000 C   0  0
   -2.7887   -6.5613    0.0000 C   0  0
   -3.5040   -6.9740    0.0000 C   0  0
   -3.5012   -7.8031    0.0000 C   0  0
   -2.7869   -8.2116    0.0000 C   0  0
   -4.2191   -6.5627    0.0000 C   0  0
   -4.2204   -5.7377    0.0000 N   0  0
   -3.5078   -5.3219    0.0000 C   0  0
   -3.5071   -4.5007    0.0000 C   0  0
   -4.2203   -4.0854    0.0000 N   0  0
   -4.9358   -4.4978    0.0000 C   0  0
   -4.9382   -5.3253    0.0000 C   0  0
   -4.2185   -3.2605    0.0000 C   0  0
 15 16  2  0
 16 12  1  0
  7  8  1  0
 17 18  3  0
  5 17  1  0
  8  9  2  0
 11 19  1  0
  4  5  1  0
  1 20  1  0
  9 10  1  0
 20 21  2  0
 10 13  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 12 11  2  0
 23 24  1  0
 11  8  1  0
 24 25  2  0
 25 20  1  0
 12 13  1  0
 23 26  1  0
  5  6  2  0
 26 27  1  0
 27 28  1  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 13 14  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 14 15  1  0
 30 33  1  0
M  END

><pIC50 value against TTDC00077>
7.60205999132796

><pIC50 value against TTDC00178>
8.30102999566398

$$$$

          11280715262D 1   1.00000     0.00000     0

 40 47  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -6.8042    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -5.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 12 19  1  1     0  0
 20 11  1  0     0  0
 21 19  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 21  2  0     0  0
 25 20  2  0     0  0
 26 21  1  0     0  0
 10 27  1  1     0  0
  1 28  1  6     0  0
 29 15  1  0     0  0
 30 14  1  0     0  0
 31 17  1  0     0  0
 32 18  1  0     0  0
 33 19  1  0     0  0
 34 26  1  0     0  0
 35 27  1  0     0  0
 36 29  2  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
  6 40  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 38 31  2  0     0  0
  8 11  2  0     0  0
 22 20  1  0     0  0
 39 32  2  0     0  0
M  END

><pIC50 value against TTDC00077>
7.38721614328026

><pIC50 value against TTDC00178>
7.38721614328026

$$$$

  SciTegic01161211242D

 32 36  0  0  0  0            999 V2000
   -1.7764  -15.1291    0.0000 C   0  0
   -1.7776  -15.9565    0.0000 C   0  0
   -1.0628  -16.3694    0.0000 N   0  0
   -0.3463  -15.9560    0.0000 C   0  0
   -0.3492  -15.1255    0.0000 C   0  0
   -1.0646  -14.7164    0.0000 C   0  0
   -1.0671  -13.8915    0.0000 N   0  0
   -0.3431  -13.4960    0.0000 C   0  0
    0.3592  -13.9276    0.0000 C   0  0
    1.0827  -13.5328    0.0000 C   0  0
   -0.3274  -12.6752    0.0000 C   0  0
    0.3910  -12.2782    0.0000 C   0  0
    1.0989  -12.7053    0.0000 C   0  0
    1.7239  -12.1641    0.0000 N   0  0
    1.4022  -11.4024    0.0000 C   0  0
    0.5785  -11.4730    0.0000 C   0  0
    0.3615  -14.7091    0.0000 C   0  0
    1.0744  -14.2939    0.0000 N   0  0
   -1.0340  -12.2492    0.0000 C   0  0
   -2.4910  -14.7168    0.0000 C   0  0
   -2.4878  -13.8909    0.0000 C   0  0
   -3.2015  -13.4786    0.0000 C   0  0
   -3.9168  -13.8913    0.0000 C   0  0
   -3.9140  -14.7206    0.0000 C   0  0
   -3.1997  -15.1291    0.0000 C   0  0
   -4.6320  -13.4800    0.0000 C   0  0
   -4.6333  -12.6550    0.0000 N   0  0
   -3.9206  -12.2391    0.0000 C   0  0
   -3.9199  -11.4177    0.0000 C   0  0
   -4.6332  -11.0025    0.0000 O   0  0
   -5.3488  -11.4149    0.0000 C   0  0
   -5.3512  -12.2425    0.0000 C   0  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  7  8  1  0
 17 18  3  0
  5 17  1  0
  8  9  2  0
 11 19  1  0
  4  5  1  0
  1 20  1  0
  9 10  1  0
 20 21  2  0
 10 13  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 12 11  2  0
 23 24  1  0
 11  8  1  0
 24 25  2  0
 25 20  1  0
 12 13  1  0
 23 26  1  0
  5  6  2  0
 26 27  1  0
 27 28  1  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 13 14  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 TTDC00077>
7.15490195998574

><pIC50 value against TTDC00178>
8.04575749056067

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
   13.1430    1.7931    0.0000 N   0  0
   13.8776    1.4148    0.0000 C   0  0
   14.5704    1.8561    0.0000 C   0  0
   14.5368    2.6807    0.0000 C   0  0
   13.8042    3.0622    0.0000 C   0  0
   13.1052    2.6190    0.0000 C   0  0
   11.7141   -0.6815    0.0000 C   0  0
   12.4289   -1.0944    0.0000 C   0  0
   13.1453   -0.6810    0.0000 C   0  0
   13.1425    0.1495    0.0000 C   0  0
   12.4271    0.5586    0.0000 C   0  0
   13.8605   -1.0924    0.0000 C   0  0
   14.5743   -0.6788    0.0000 C   0  0
   15.2894   -1.0902    0.0000 C   0  0
   15.2860   -1.9136    0.0000 C   0  0
   16.0003   -2.3249    0.0000 N   0  0
   16.7151   -1.9112    0.0000 C   0  0
   16.7111   -1.0819    0.0000 C   0  0
   15.9963   -0.6744    0.0000 C   0  0
   17.4191   -0.6641    0.0000 C   0  0
   18.1315   -0.2480    0.0000 N   0  0
   15.9907    0.1506    0.0000 N   0  0
   16.7024    0.5679    0.0000 C   0  0
   17.4155    0.1567    0.0000 C   0  0
   18.1267    0.5733    0.0000 C   0  0
   16.6911    1.3876    0.0000 C   0  0
   15.9716    1.7914    0.0000 C   0  0
   17.5671    2.6214    0.0000 C   0  0
   17.3993    1.8066    0.0000 C   0  0
   18.1234    1.3959    0.0000 C   0  0
   18.7370    1.9589    0.0000 N   0  0
   18.3900    2.7157    0.0000 C   0  0
   11.7083    0.1542    0.0000 C   0  0
   12.4299    1.3836    0.0000 C   0  0
   15.2332    3.1230    0.0000 N   0  0
   15.9644    2.7410    0.0000 C   0  0
   15.1984    3.9473    0.0000 C   0  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  2  3  1  0
  9 10  1  0
 20 21  3  0
 18 20  1  0
  3  4  1  0
 19 22  1  0
 10 11  2  0
 22 23  1  0
  4  5  1  0
 23 24  2  0
  9 12  1  0
 24 25  1  0
 25 30  2  0
  5  6  1  0
 29 26  2  0
 26 23  1  0
 12 13  2  0
 26 27  1  0
 29 30  1  0
  1  2  1  0
 13 14  1  0
 33  7  2  0
 14 15  2  0
 28 29  1  0
 30 31  1  0
 31 32  1  0
 32 28  2  0
 15 16  1  0
 11 33  1  0
  7  8  1  0
 11 34  1  0
 34  1  1  0
 16 17  2  0
  4 35  1  0
  1  6  1  0
 35 36  1  0
 17 18  1  0
 35 37  1  0
M  END

><pIC50 value against TTDC00077>
7.46852108295774

><pIC50 value against TTDC00178>
8.82390874094432

$$$$

          11280715262D 1   1.00000     0.00000     0

 39 46  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -6.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 12 20  1  1     0  0
 21 22  1  0     0  0
 22 13  1  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 25 23  2  0     0  0
 10 26  1  1     0  0
  1 27  1  6     0  0
 28 14  1  0     0  0
 29 15  1  0     0  0
 30 18  1  0     0  0
 31 17  1  0     0  0
 32 20  1  0     0  0
 33 23  1  0     0  0
 34 26  1  0     0  0
 35 36  1  0     0  0
 36 29  2  0     0  0
 37 28  2  0     0  0
 38 37  1  0     0  0
  6 39  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 38 31  2  0     0  0
  8 11  2  0     0  0
 21 19  1  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDC00077>
7.1249387366083

><pIC50 value against TTDC00178>
7.1249387366083

$$$$

  SciTegic01161211232D

 35 39  0  0  0  0            999 V2000
    8.4848   -7.5183    0.0000 C   0  0
    8.4850   -8.3445    0.0000 C   0  0
    9.1971   -8.7575    0.0000 N   0  0
    9.9134   -8.3469    0.0000 C   0  0
    9.9167   -7.5179    0.0000 C   0  0
    9.1983   -7.1045    0.0000 C   0  0
    9.1998   -6.2758    0.0000 N   0  0
    9.9176   -5.8560    0.0000 C   0  0
   10.6347   -6.2658    0.0000 C   0  0
   11.3467   -5.8568    0.0000 C   0  0
    9.9136   -5.0252    0.0000 C   0  0
   10.6318   -4.6134    0.0000 C   0  0
   11.3462   -5.0273    0.0000 C   0  0
   11.9606   -4.4745    0.0000 N   0  0
   11.6216   -3.7272    0.0000 C   0  0
   10.8062   -3.8127    0.0000 C   0  0
    9.2002   -4.6150    0.0000 C   0  0
    7.7792   -7.1118    0.0000 C   0  0
    7.7797   -6.2868    0.0000 C   0  0
    7.0660   -5.8760    0.0000 C   0  0
    6.3513   -6.2888    0.0000 C   0  0
    6.3554   -7.1175    0.0000 C   0  0
    7.0650   -7.5239    0.0000 C   0  0
    5.6358   -5.8788    0.0000 O   0  0
    4.9229   -6.2927    0.0000 C   0  0
    4.2124   -5.8829    0.0000 C   0  0
    3.4945   -6.2966    0.0000 N   0  0
    2.7854   -5.8876    0.0000 C   0  0
    2.0702   -6.2974    0.0000 C   0  0
    2.0673   -7.1214    0.0000 N   0  0
    2.7873   -7.5339    0.0000 C   0  0
    3.5004   -7.1224    0.0000 C   0  0
    1.3574   -7.5320    0.0000 C   0  0
   10.6396   -7.0943    0.0000 C   0  0
   11.3661   -6.6733    0.0000 N   0  0
 11 17  1  0
  7  8  1  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 10 13  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 23 18  1  0
  1 18  1  0
 12 11  2  0
 21 24  1  0
 11  8  1  0
 24 25  1  0
 12 13  1  0
 25 26  1  0
  5  6  2  0
 26 27  1  0
 27 28  1  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
 13 14  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 14 15  1  0
 30 33  1  0
 15 16  2  0
 16 12  1  0
  5 34  1  0
  3  4  2  0
 34 35  3  0
M  END

><pIC50 value against TTDC00077>
7.29242982390206

><pIC50 value against TTDC00178>
8.13076828026902

$$$$

          11280715092D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    0.8917    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250    2.2458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5583    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    2.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.0083    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.1458    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500    1.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1375    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    2.6250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7458   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5333    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -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  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  5  2  0     0  0
 13  9  1  0     0  0
 14  8  2  0     0  0
 15 14  1  0     0  0
 16 10  1  0     0  0
 17 11  2  0     0  0
 18 17  1  0     0  0
 19 10  1  0     0  0
 20 17  1  0     0  0
 21 19  1  0     0  0
 22 20  1  0     0  0
  6  3  1  0     0  0
 15 13  2  0     0  0
 16 18  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.72124639904717

><pIC50 value against TTDC00178>
5.72124639904717

$$$$

          11280714502D 1   1.00000     0.00000     0

 22 24  0     1  0            999 V2000
    3.1542   -1.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5792   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2917   -1.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3167   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -4.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8667   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -1.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4417   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4417   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    0.0833    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  3  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9 10  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12  2  2  0     0  0
 13  7  1  0     0  0
 14  1  1  0     0  0
  6 15  1  1     0  0
 16  3  1  0     0  0
 17 20  1  0     0  0
 18 16  2  0     0  0
 19 18  1  0     0  0
 13 20  1  6     0  0
 21 15  1  0     0  0
 22 15  1  0     0  0
 13 11  1  0     0  0
 19 10  2  0     0  0
  9  8  1  0     0  0
M  END

><pIC50 value against TTDC00077>
8.08618614761628

><pIC50 value against TTDC00178>
8.06048074738138

$$$$

  SciTegic01161211242D

 67 73  0  0  0  0            999 V2000
    8.3163    0.2947    0.0000 C   0  0  2  0  0  0
    7.6018    0.7071    0.0000 O   0  0
    6.8873    0.2946    0.0000 C   0  0  1  0  0  0
    6.8873   -0.5304    0.0000 C   0  0  2  0  0  0
    7.6018   -0.9429    0.0000 C   0  0  1  0  0  0
    8.3163   -0.5303    0.0000 C   0  0  1  0  0  0
    6.1728    0.7071    0.0000 C   0  0
    6.1728    1.5321    0.0000 O   0  0
    9.0307    0.7072    0.0000 O   0  0
    9.7452    0.2947    0.0000 C   0  0
   10.4597    0.7072    0.0000 C   0  0
    9.7452   -0.5303    0.0000 O   0  0
   11.1742    0.2946    0.0000 C   0  0
   11.8886    0.7071    0.0000 C   0  0
   11.8886    1.5322    0.0000 C   0  0
   11.1741    1.9447    0.0000 C   0  0
   10.4597    1.5322    0.0000 C   0  0
   12.6031    1.9447    0.0000 O   0  0
   12.6031    0.2946    0.0000 O   0  0
   11.1741    2.7697    0.0000 O   0  0
    9.0307   -0.9429    0.0000 O   0  0
    7.6018   -1.7679    0.0000 O   0  0
    6.1728   -0.9429    0.0000 O   0  0
    8.4562    3.0938    0.0000 C   0  0
    8.0437    3.8082    0.0000 C   0  0
    9.2687    3.2372    0.0000 O   0  0
    5.2446    3.0938    0.0000 C   0  0
    5.6480    3.8134    0.0000 C   0  0
    4.4197    3.0833    0.0000 O   0  0
    6.0606    4.5279    0.0000 C   0  0
    5.6480    5.2423    0.0000 C   0  0
    4.8230    5.2423    0.0000 C   0  0
    4.4105    4.5279    0.0000 C   0  0
    4.8230    3.8134    0.0000 C   0  0
    9.2813    4.5227    0.0000 C   0  0
    8.8688    5.2372    0.0000 C   0  0
    8.0437    5.2372    0.0000 C   0  0
    7.6312    4.5227    0.0000 C   0  0
    8.8688    3.8082    0.0000 C   0  0
   10.1063    4.5227    0.0000 O   0  0
    7.6313    5.9516    0.0000 O   0  0
    9.2813    5.9516    0.0000 O   0  0
    6.0605    5.9568    0.0000 O   0  0
    4.4105    5.9568    0.0000 O   0  0
    3.5855    4.5279    0.0000 O   0  0
    6.1728   -1.7679    0.0000 C   0  0
    5.4583   -2.1804    0.0000 C   0  0
    6.8872   -2.1804    0.0000 O   0  0
    9.0306   -1.7679    0.0000 C   0  0
    9.7450   -2.1805    0.0000 C   0  0
    8.3161   -2.1803    0.0000 O   0  0
    9.7449   -3.0055    0.0000 C   0  0
   10.4593   -3.4181    0.0000 C   0  0
   11.1738   -3.0057    0.0000 C   0  0
   11.1740   -2.1807    0.0000 C   0  0
   10.4595   -1.7681    0.0000 C   0  0
    4.7438   -1.7678    0.0000 C   0  0
    4.0294   -2.1803    0.0000 C   0  0
    4.0294   -3.0054    0.0000 C   0  0
    4.7438   -3.4179    0.0000 C   0  0
    5.4583   -3.0054    0.0000 C   0  0
    3.3149   -1.7678    0.0000 O   0  0
    3.3149   -3.4178    0.0000 O   0  0
    4.7438   -4.2429    0.0000 O   0  0
   10.4592   -4.2431    0.0000 O   0  0
   11.8882   -3.4183    0.0000 O   0  0
   11.8885   -1.7683    0.0000 O   0  0
  1  2  1  0
  6  1  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  1
  7  8  1  0
  1  9  1  1
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 11 17  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 15 18  1  0
 14 19  1  0
 16 20  1  0
  6 21  1  6
  5 22  1  1
  4 23  1  6
 24 22  1  0
 24 25  1  0
 24 26  2  0
 27  8  1  0
 27 28  1  0
 27 29  2  0
 34 28  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 38 25  2  0
 25 39  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 39 35  2  0
 30 38  1  0
 35 40  1  0
 37 41  1  0
 36 42  1  0
 31 43  1  0
 32 44  1  0
 33 45  1  0
 23 46  1  0
 46 47  1  0
 46 48  2  0
 21 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 56  2  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 47 57  1  0
 47 61  2  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 58 62  1  0
 59 63  1  0
 60 64  1  0
 53 65  1  0
 54 66  1  0
 55 67  1  0
M  END

><pIC50 value against TTDC00077>
5.39794000867204

><pIC50 value against TTDC00178>
5.39794000867204

$$$$

          11280715332D 1   1.00000     0.00000     0

 24 29  0     0  0            999 V2000
    1.9917   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8792    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    0.6333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9875   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0167   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -1.9250    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  2  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10 15  1  0     0  0
 11  5  1  0     0  0
 12  7  1  0     0  0
 13  2  1  0     0  0
 14 13  1  0     0  0
 15  6  1  0     0  0
 16  8  2  0     0  0
 17  9  2  0     0  0
 18 11  1  0     0  0
 19 12  2  0     0  0
 20 14  1  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23 19  1  0     0  0
 24 20  2  0     0  0
  9 12  1  0     0  0
  5  4  1  0     0  0
 14 11  2  0     0  0
 21 23  2  0     0  0
  8 10  1  0     0  0
 24 22  1  0     0  0
M  END

><pIC50 value against TTDC00077>
5.92226882034761

><pIC50 value against TTDC00178>
5.92226882034761

$$$$

  SciTegic01161211242D

 33 38  0  0  0  0            999 V2000
   14.3215  -16.0293    0.0000 C   0  0
   14.3227  -16.8571    0.0000 C   0  0
   13.6075  -17.2701    0.0000 C   0  0
   13.6093  -15.6163    0.0000 C   0  0
   12.8935  -16.0257    0.0000 C   0  0
   12.8932  -16.8571    0.0000 C   0  0
   12.1024  -17.1138    0.0000 N   0  0
   11.6137  -16.4410    0.0000 C   0  0
   12.1028  -15.7685    0.0000 C   0  0
   11.6979  -15.0497    0.0000 C   0  0
   10.1645  -15.4538    0.0000 C   0  0
   10.8765  -15.0371    0.0000 C   0  0
   11.9684  -14.2689    0.0000 C   0  0
   11.3083  -13.7738    0.0000 N   0  0
   10.6336  -14.2486    0.0000 C   0  0
   12.6775  -13.8490    0.0000 O   0  0
    9.9135  -13.8323    0.0000 O   0  0
    9.4493  -15.0438    0.0000 C   0  0
    8.7376  -15.4598    0.0000 C   0  0
    8.7419  -16.2858    0.0000 C   0  0
   10.1726  -16.2757    0.0000 C   0  0
    9.4655  -16.6895    0.0000 C   0  0
    9.4712  -17.5070    0.0000 C   0  0
   10.1835  -17.9115    0.0000 C   0  0
   10.8913  -17.4926    0.0000 C   0  0
   10.8820  -16.6766    0.0000 C   0  0
    8.0247  -15.0523    0.0000 N   0  0
    8.0223  -14.2259    0.0000 C   0  0
    7.3095  -13.8170    0.0000 C   0  0
    6.5944  -14.2300    0.0000 N   0  0
    6.5968  -15.0565    0.0000 C   0  0
    7.3143  -15.4699    0.0000 C   0  0
    5.8789  -13.8184    0.0000 C   0  0
  5  4  2  0
 13 16  2  0
  6  7  1  0
 15 17  2  0
  7  8  1  0
 11 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 22  1  0
 21 11  1  0
  4  1  1  0
  9 10  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 12 10  2  0
 25 26  1  0
 26 21  2  0
 27 28  1  0
  2  3  1  0
  3  6  2  0
  1  2  2  0
 10 13  1  0
 13 14  1  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
 19 27  1  0
 15 12  1  0
 30 33  1  0
M  END

><pIC50 value against TTDC00077>
8.13667713987954

><pIC50 value against TTDC00178>
8.31875876262441

$$$$

  CDK    6/4/10,11:41

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.6569    1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706    0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3688    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0853    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7010    2.2308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416    2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410    0.4399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391   -2.0336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562   -1.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537   -0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836    0.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117   -0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325   -0.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462   -0.3763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385    0.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481    0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657    0.4588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -0.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4779    0.8753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947    0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    1.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9068    0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 30 32  2  0  0  0  0 
  4  6  1  0  0  0  0 
 30 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 31 34  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.56863623584101

><pIC50 value against TTDC00178>
7.92081875395237

$$$$

  CDK    9/16/09,9:48

 32 36  0  0  0  0  0  0  0  0999 V2000
   10.0836    0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0824    0.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7971   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5134    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7953    1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5116    0.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1271    1.5054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7912    2.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9681    2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    1.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3678   -0.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3672   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3680   -2.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0850   -2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0825   -1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6535   -2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6510   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3813   -1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689   -2.6053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7961   -1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5055   -0.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5565   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419   -1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171   -1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025   -0.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069   -1.9464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864   -2.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9173   -2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330   -3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441   -2.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218   -4.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
 15 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 15 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  3  0  0  0  0 
  5  6  2  0  0  0  0 
 19 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 17  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 16 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.34678748622466

><pIC50 value against TTDC00178>
7.38721614328026

$$$$

  CDK    9/16/09,9:48

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.8005    1.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994    0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   -0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289    0.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421    1.7579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    2.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842    2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -0.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857   -2.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -1.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162   -1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -2.3488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123   -0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211   -0.4370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   -0.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613   -0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755   -0.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711   -1.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 16 13  2  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  2  0  0  0  0 
 15 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 15 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  3  0  0  0  0 
  5  6  2  0  0  0  0 
 19 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 17  2  0  0  0  0 
 25 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.17392519729917

><pIC50 value against TTDC00178>
7.92081875395237

$$$$

          11280715372D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    0.9292   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -5.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -2.2500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -5.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -9.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0458   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8625   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7042   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -8.3667    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4208   -9.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0625   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -5.3042    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  4  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11 13  1  0     0  0
 12  5  2  0     0  0
 13  4  2  0     0  0
 14 21  1  0     0  0
 15 10  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18  6  2  0     0  0
 19 11  2  0     0  0
 20  3  1  0     0  0
 21 28  1  0     0  0
 22 14  1  0     0  0
 23  7  2  0     0  0
 24  9  2  0     0  0
 25 20  1  0     0  0
 26 15  1  0     0  0
 27 16  1  0     0  0
 28 25  1  0     0  0
 29 23  1  0     0  0
 30 24  1  0     0  0
 31 27  2  0     0  0
 32 26  2  0     0  0
  7  9  1  0     0  0
 15 16  2  0     0  0
 29 30  2  0     0  0
 11  8  1  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDC00077>
7.69897000433602

><pIC50 value against TTDC00178>
7.69897000433602

$$$$

          11280715362D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    5.1000   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -2.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5542   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250    0.7958    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4417    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -3.1792    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3500   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -0.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1375   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -0.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -5.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0375    1.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -5.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1000   -6.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1000   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -2.7042    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  2  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14  5  1  0     0  0
 15 23  1  0     0  0
 16 12  1  0     0  0
 17 14  3  0     0  0
 18 13  1  0     0  0
 19  6  2  0     0  0
 20 15  2  0     0  0
 21  9  2  0     0  0
 22  4  1  0     0  0
 23 30  1  0     0  0
 24 15  1  0     0  0
 25 10  2  0     0  0
 26 11  2  0     0  0
 27 22  1  0     0  0
 28 16  1  0     0  0
 29 18  1  0     0  0
 30 27  1  0     0  0
 31 25  1  0     0  0
 32 26  1  0     0  0
 33 28  2  0     0  0
 34 29  2  0     0  0
 10 11  1  0     0  0
 16 18  2  0     0  0
 31 32  2  0     0  0
  9  8  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00077>
7.69897000433602

><pIC50 value against TTDC00178>
7.69897000433602

$$$$

          11280715262D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00077>
7.19382002601611

><pIC50 value against TTDC00178>
7.19382002601611

$$$$

  SciTegic01161211242D

 32 36  0  0  0  0            999 V2000
   -0.2223  -12.2216    0.0000 C   0  0
   -0.2234  -13.0491    0.0000 C   0  0
    0.4914  -13.4619    0.0000 N   0  0
    1.2079  -13.0486    0.0000 C   0  0
    1.2051  -12.2180    0.0000 C   0  0
    0.4896  -11.8088    0.0000 C   0  0
    0.4870  -10.9838    0.0000 N   0  0
    1.2112  -10.5884    0.0000 C   0  0
    1.9135  -11.0200    0.0000 C   0  0
    2.6371  -10.6252    0.0000 C   0  0
    1.2268   -9.7675    0.0000 C   0  0
    1.9453   -9.3705    0.0000 C   0  0
    2.6533   -9.7977    0.0000 C   0  0
    3.2782   -9.2564    0.0000 N   0  0
    2.9566   -8.4947    0.0000 C   0  0
    2.1328   -8.5653    0.0000 C   0  0
    1.9157  -11.8016    0.0000 C   0  0
    2.6287  -11.3864    0.0000 N   0  0
    0.5202   -9.3415    0.0000 C   0  0
   -0.9369  -11.8093    0.0000 C   0  0
   -1.1887  -11.0242    0.0000 C   0  0
   -2.0137  -11.0256    0.0000 C   0  0
   -2.2675  -11.8108    0.0000 O   0  0
   -1.5991  -12.2945    0.0000 C   0  0
   -2.4296  -10.3130    0.0000 C   0  0
   -3.2545  -10.3163    0.0000 N   0  0
   -3.6701   -9.5971    0.0000 C   0  0
   -4.4916   -9.5984    0.0000 C   0  0
   -4.9677  -10.3439    0.0000 N   0  0
   -4.4911  -11.0274    0.0000 C   0  0
   -3.6633  -11.0278    0.0000 C   0  0
   -5.7925  -10.3607    0.0000 C   0  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  7  8  1  0
 17 18  3  0
  5 17  1  0
  8  9  2  0
 11 19  1  0
  4  5  1  0
  1 20  1  0
 20 21  1  0
  9 10  1  0
 10 13  2  0
  2  3  1  0
 12 11  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 11  8  1  0
 22 25  1  0
 12 13  1  0
 25 26  1  0
 26 27  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
M  END

><pIC50 value against TTDC00077>
7.44369749923271

><pIC50 value against TTDC00178>
7.92081875395237

$$$$

  SciTegic01161211242D

 28 32  0  0  0  0            999 V2000
    3.2109    0.5929    0.0000 C   0  0
    2.9429   -0.1899    0.0000 C   0  0
    3.4862   -0.8113    0.0000 C   0  0
    4.0179    0.7539    0.0000 C   0  0
    5.3954    0.1252    0.0000 S   0  0
    4.5630    0.1358    0.0000 C   0  0
    4.2966   -0.6537    0.0000 C   0  0
    4.9661   -1.1499    0.0000 C   0  0
    5.6423   -0.6664    0.0000 C   0  0
    6.3626   -1.0705    0.0000 C   0  0
    6.3694   -1.8954    0.0000 C   0  0
    7.0874   -2.3001    0.0000 N   0  0
    7.7984   -1.8799    0.0000 C   0  0
    7.7869   -1.0508    0.0000 C   0  0
    7.0684   -0.6497    0.0000 C   0  0
    8.4925   -0.6312    0.0000 C   0  0
    9.2010   -0.2086    0.0000 N   0  0
    7.0566    0.1752    0.0000 N   0  0
    7.7651    0.5979    0.0000 C   0  0
    8.4818    0.1915    0.0000 C   0  0
    9.1899    0.6134    0.0000 C   0  0
    7.7481    1.4170    0.0000 C   0  0
    7.0258    1.8155    0.0000 C   0  0
    8.6167    2.6542    0.0000 C   0  0
    8.4532    1.8413    0.0000 C   0  0
    9.1770    1.4352    0.0000 C   0  0
    9.7860    1.9993    0.0000 N   0  0
    9.4365    2.7521    0.0000 C   0  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
 15 10  2  0
 10  9  1  0
  6  4  2  0
  5  6  1  0
 16 17  3  0
 14 16  1  0
  7  8  1  0
 15 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
 21 26  2  0
  6  7  1  0
 25 22  2  0
 22 19  1  0
 10 11  1  0
 22 23  1  0
 25 26  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  7  2  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
M  END

><pIC50 value against TTDC00077>
6.81247927916354

><pIC50 value against TTDC00178>
7.63827216398241

$$$$

          11280715262D 1   1.00000     0.00000     0

 46 54  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -7.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 12 19  1  1     0  0
 20 19  1  0     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 21  2  0     0  0
 10 27  1  1     0  0
  1 28  1  6     0  0
 29 24  1  0     0  0
 30 24  2  0     0  0
 31 15  1  0     0  0
 32 14  1  0     0  0
 33 36  2  0     0  0
 34 18  1  0     0  0
 35 17  1  0     0  0
 36 30  1  0     0  0
 37 29  2  0     0  0
 38 19  1  0     0  0
 39 33  1  0     0  0
 40 27  1  0     0  0
 41 39  1  0     0  0
 42 45  1  0     0  0
 43 44  1  0     0  0
 44 31  2  0     0  0
 45 32  2  0     0  0
  6 46  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 42 35  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 37 33  1  0     0  0
 43 34  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6.56863623584101

><pIC50 value against TTDC00178>
6.56863623584101

$$$$

          11280715262D 1   1.00000     0.00000     0

 40 47  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -6.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 21  1  0     0  0
 21 12  1  0     0  0
 22 23  3  0     0  0
 23 28  1  0     0  0
 18 24  1  1     0  0
 25 19  2  0     0  0
 10 26  1  1     0  0
  1 27  1  6     0  0
 28 33  1  0     0  0
 29 14  1  0     0  0
 30 13  1  0     0  0
 31 15  1  0     0  0
 32 16  1  0     0  0
 33 24  1  0     0  0
 34 24  1  0     0  0
 35 26  1  0     0  0
 36 29  2  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
  6 40  1  6     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
  3  5  1  0     0  0
  8 16  1  0     0  0
 38 31  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 39 32  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6.72124639904717

><pIC50 value against TTDC00178>
6.72124639904717

$$$$

  CDK    10/7/09,10:42

 31 34  0  0  0  0  0  0  0  0999 V2000
   12.0621  -20.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8839  -20.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3014  -19.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1274  -19.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5358  -20.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9533  -19.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0981  -18.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7264  -19.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1183  -20.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2923  -20.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7756  -21.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9554  -21.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6251  -22.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2418  -22.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1646  -23.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9586  -22.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6948  -22.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4381  -22.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6272  -21.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0831  -22.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9522  -23.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9511  -23.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8203  -22.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4704  -20.9089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1309  -18.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4215  -18.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7047  -18.7187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4250  -17.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0413  -21.2398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3568  -20.3443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9437  -21.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  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 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 11 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  9 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 16 22  1  1  0  0  0 
 13 23  1  0  0  0  0 
 10 24  1  6  0  0  0 
  4 25  1  6  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 11 29  1  6  0  0  0 
  5 30  1  6  0  0  0 
  9 31  1  1  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.72124639904717

><pIC50 value against TTDC00178>
6.72124639904717

$$$$

  CDK    6/4/10,11:41

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.9359  -22.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347  -23.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494  -23.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3659  -23.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476  -21.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641  -22.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797  -21.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438  -21.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205  -21.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213  -21.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199  -23.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193  -24.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045  -24.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035  -25.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180  -26.1108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352  -25.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327  -24.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492  -24.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624  -24.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908  -24.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756  -24.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381  -24.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532  -24.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668  -24.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591  -23.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687  -23.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863  -23.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898  -24.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758  -24.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984  -23.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939  -22.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9051  -21.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228  -22.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6249  -23.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130  -23.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  4  6  1  0  0  0  0 
 32 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  6  7  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.11350927482752

><pIC50 value against TTDC00178>
7.72124639904717

$$$$

  CDK    9/16/09,9:48

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.5391  -23.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380  -24.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525  -24.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686  -24.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507  -22.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9669  -23.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823  -22.8383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463  -22.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235  -22.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249  -22.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235  -24.6284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228  -25.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237  -27.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405  -26.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380  -25.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093  -26.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068  -25.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207  -25.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626  -26.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248  -26.9482    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515  -25.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9608  -25.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873  -26.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018  -25.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264  -25.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409  -24.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365  -26.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612  -26.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513  -25.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347  -25.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7322  -26.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471  -26.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
 15 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 15 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  3  0  0  0  0 
  5  6  2  0  0  0  0 
 19 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 17  2  0  0  0  0 
 25 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 16 13  2  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 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.48148606012211

><pIC50 value against TTDC00178>
6.43179827593301

$$$$

  SciTegic01161211242D

 37 41  0  0  0  0            999 V2000
   13.8133  -21.2747    0.0000 C   0  0
   13.8110  -22.1053    0.0000 C   0  0
   14.5253  -22.5166    0.0000 N   0  0
   15.2401  -22.1029    0.0000 C   0  0
   15.2361  -21.2736    0.0000 C   0  0
   14.5213  -20.8660    0.0000 C   0  0
   14.5152  -20.0359    0.0000 N   0  0
   15.2213  -19.6128    0.0000 C   0  0
   15.9410  -20.0175    0.0000 C   0  0
   16.6482  -19.5941    0.0000 C   0  0
   15.2049  -18.7934    0.0000 C   0  0
   16.0679  -17.5523    0.0000 C   0  0
   15.9091  -18.3677    0.0000 C   0  0
   16.6367  -18.7701    0.0000 C   0  0
   17.2434  -18.2013    0.0000 N   0  0
   16.8887  -17.4493    0.0000 C   0  0
   15.9485  -20.8575    0.0000 C   0  0
   16.6565  -20.4397    0.0000 N   0  0
   13.0994  -20.8611    0.0000 C   0  0
   12.3843  -21.2726    0.0000 C   0  0
   11.6705  -20.8591    0.0000 C   0  0
   11.6741  -20.0337    0.0000 C   0  0
   10.9610  -19.6203    0.0000 C   0  0
   10.2450  -20.0318    0.0000 C   0  0
   10.2464  -20.8611    0.0000 C   0  0
   10.9601  -21.2708    0.0000 C   0  0
   14.4823  -18.3953    0.0000 C   0  0
   12.3898  -19.6235    0.0000 O   0  0
   12.3924  -18.7985    0.0000 C   0  0
   11.6792  -18.3837    0.0000 C   0  0
   11.6818  -17.5587    0.0000 N   0  0
   12.4004  -17.1524    0.0000 C   0  0
   12.4049  -16.3311    0.0000 C   0  0
   11.6936  -15.9125    0.0000 N   0  0
   10.9760  -16.3215    0.0000 C   0  0
   10.9698  -17.1491    0.0000 C   0  0
   11.6993  -15.0875    0.0000 C   0  0
 17 18  3  0
  8  9  2  0
  1 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
 10 14  2  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 13 11  2  0
 23 24  2  0
 11  8  1  0
 24 25  1  0
 13 14  1  0
 25 26  2  0
 26 21  1  0
  5  6  2  0
 11 27  1  0
  6  1  1  0
 22 28  1  0
  1  2  2  0
 28 29  1  0
  6  7  1  0
 29 30  1  0
  3  4  2  0
 30 31  1  0
 31 32  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
  7  8  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  5 17  1  0
 34 37  1  0
M  END

><pIC50 value against TTDC00077>
7.46852108295774

><pIC50 value against TTDC00178>
8.11918640771921

$$$$

  CDK    9/16/09,10:8
 
 29 32  0  0  0  0  0  0  0  0999 V2000
    1.8208    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175    0.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    1.8815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680    1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577    2.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    2.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645    0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866   -0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549   -1.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -1.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   -2.3079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515   -1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677    0.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930    0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118   -0.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9150   -0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    0.1662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -0.3033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    1.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  7  2  0  0  0  0 
  6  4  2  0  0  0  0 
  4  1  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 13 16  1  0  0  0  0 
 10 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 21 26  1  0  0  0  0 
 26  2  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  3  0  0  0  0 
  3 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.09151498112135

><pIC50 value against TTDC00178>
8.20065945054642

$$$$

  CDK    6/4/10,11:41

 30 33  0  0  0  0  0  0  0  0999 V2000
   19.5361   -0.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5349   -1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2497   -1.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9662   -1.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2479   -0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9644   -0.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5801   -0.1775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2441    0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4208    0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8215   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8201   -1.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8195   -2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1046   -3.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036   -4.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8182   -4.4419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5354   -4.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5329   -3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2495   -2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9627   -2.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3909   -2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6756   -3.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9619   -2.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2467   -3.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5330   -2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8177   -3.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1048   -2.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3917   -3.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3859   -4.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0994   -4.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8188   -4.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
 25 30  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.92081875395237

><pIC50 value against TTDC00178>
7.46852108295774

$$$$

  SciTegic01161211242D

 36 41  0  0  0  0            999 V2000
   16.2082   -7.3537    0.0000 C   0  0
   16.2054   -8.1815    0.0000 C   0  0
   16.9204   -8.5947    0.0000 C   0  0
   16.9205   -6.9417    0.0000 C   0  0
   18.4270   -7.0939    0.0000 S   0  0
   17.6354   -7.3516    0.0000 C   0  0
   17.6370   -8.1848    0.0000 C   0  0
   18.4306   -8.4394    0.0000 C   0  0
   18.9156   -7.7636    0.0000 C   0  0
   19.7415   -7.7673    0.0000 C   0  0
   20.1478   -8.4852    0.0000 C   0  0
   20.9720   -8.4906    0.0000 N   0  0
   21.3897   -7.7782    0.0000 C   0  0
   20.9772   -7.0588    0.0000 C   0  0
   20.1543   -7.0569    0.0000 C   0  0
   21.3905   -6.3495    0.0000 C   0  0
   21.8049   -5.6362    0.0000 N   0  0
   19.7437   -6.3413    0.0000 N   0  0
   20.1580   -5.6279    0.0000 C   0  0
   20.9819   -5.6354    0.0000 C   0  0
   21.3962   -4.9228    0.0000 C   0  0
   19.7457   -4.9200    0.0000 C   0  0
   18.9207   -4.9221    0.0000 C   0  0
   19.9046   -3.4166    0.0000 C   0  0
   20.1562   -4.2068    0.0000 C   0  0
   20.9861   -4.2106    0.0000 C   0  0
   21.2448   -3.4218    0.0000 N   0  0
   20.5739   -2.9332    0.0000 C   0  0
   15.4908   -8.5922    0.0000 C   0  0
   14.7771   -8.1784    0.0000 N   0  0
   14.7829   -7.3563    0.0000 C   0  0
   14.0733   -6.9426    0.0000 C   0  0
   13.3557   -7.3503    0.0000 N   0  0
   13.3522   -8.1762    0.0000 C   0  0
   14.0663   -8.5945    0.0000 C   0  0
   12.6435   -6.9338    0.0000 C   0  0
 14 16  1  0
  7  8  1  0
 15 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
 21 26  2  0
  6  7  1  0
 25 22  2  0
 22 19  1  0
 10 11  1  0
 22 23  1  0
 25 26  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  7  2  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 13 14  2  0
  2 29  1  0
  1  2  2  0
 29 30  1  0
 30 31  1  0
 14 15  1  0
 15 10  2  0
 10  9  1  0
  6  4  2  0
  5  6  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 16 17  3  0
 33 36  1  0
M  END

><pIC50 value against TTDC00077>
8.00436480540245

><pIC50 value against TTDC00178>
9.17392519729917

$$$$

  CDK    6/4/10,11:41

 30 33  0  0  0  0  0  0  0  0999 V2000
   19.0027  -12.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0016  -12.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7164  -13.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4328  -12.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7146  -11.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4311  -12.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0468  -11.5109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7107  -10.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8875  -10.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2882  -11.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2868  -13.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2861  -14.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5712  -14.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5702  -15.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2849  -15.7753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0021  -15.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9995  -14.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7161  -14.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4294  -13.7041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8575  -14.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1423  -14.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4286  -14.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7133  -14.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9996  -14.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2844  -14.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5714  -14.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8583  -14.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8525  -15.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5661  -15.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2854  -15.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
 25 30  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.56863623584101

><pIC50 value against TTDC00178>
8.55284196865778

$$$$

  CDK    6/4/10,11:41

 29 32  0  0  0  0  0  0  0  0999 V2000
    8.3263    2.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3252    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0399    1.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7562    2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0381    3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7545    2.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3701    3.5385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0341    4.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2110    4.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    3.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6105    1.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6098    0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8941   -0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6086   -0.7252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3257   -0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3231    0.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0396    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7528    1.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815    0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376    0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    0.9318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318    1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    1.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013    0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.58502665202918

><pIC50 value against TTDC00178>
7.45593195564972

$$$$

  SciTegic01161211243D

 43 44  0  0  0  0            999 V2000
   14.0009   -2.3981    0.0000 C   0  0
   13.9997   -3.2276    0.0000 C   0  0
   14.7169   -3.6393    0.0000 C   0  0
   15.4315   -3.2271    0.0000 C   0  0
   15.4287   -2.3945    0.0000 C   0  0
   14.7151   -1.9822    0.0000 C   0  0
   13.2825   -3.6385    0.0000 O   0  0
   13.2839   -1.9826    0.0000 O   0  0
   13.2837   -1.1556    0.0000 C   0  0
   16.1440   -1.9761    0.0000 C   0  0
   16.8623   -2.3891    0.0000 C   0  0
   17.5776   -1.9708    0.0000 C   0  0
   18.2960   -2.3837    0.0000 C   0  0
   17.5745   -1.1437    0.0000 O   0  0
   19.0113   -1.9655    0.0000 C   0  0
   19.7297   -2.3783    0.0000 C   0  0
   19.0082   -1.1383    0.0000 O   0  0
   20.4450   -1.9601    0.0000 C   0  0
   21.1592   -2.3730    0.0000 C   0  0
   21.1596   -3.1973    0.0000 C   0  0
   21.8772   -3.6059    0.0000 C   0  0
   22.5934   -3.1917    0.0000 C   0  0
   22.5877   -2.3604    0.0000 C   0  0
   21.8695   -1.9513    0.0000 C   0  0
   23.3015   -1.9395    0.0000 O   0  0
   24.0213   -2.3500    0.0000 C   0  0
   23.3124   -3.5995    0.0000 O   0  0
   24.0271   -3.1878    0.0000 C   0  0
   24.7420   -3.5952    0.0000 C   0  0
   25.4568   -3.1837    0.0000 C   0  0
   26.1717   -3.5910    0.0000 C   0  0
   26.8824   -3.1795    0.0000 C   0  0
   27.5973   -3.5868    0.0000 C   0  0
   28.3121   -3.1753    0.0000 C   0  0
   29.0270   -3.5827    0.0000 C   0  0
   29.7419   -3.1712    0.0000 C   0  0
   30.4567   -3.5785    0.0000 C   0  0
   31.1716   -3.1670    0.0000 C   0  0
   31.8823   -3.5743    0.0000 C   0  0
   32.5972   -3.1628    0.0000 C   0  0
   33.3120   -3.5702    0.0000 C   0  0
   34.0269   -3.1588    0.0000 C   0  0
   34.7418   -3.5660    0.0000 C   0  0
  2  3  1  0
 21 22  2  0
 10 11  2  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 24 19  1  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 22 27  1  0
  1  2  2  0
 27 28  1  0
 12 14  2  0
 28 29  1  0
  2  7  1  0
 29 30  1  0
 13 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  1  0
 15 16  1  0
 32 33  1  0
  1  8  1  0
 33 34  1  0
 15 17  1  0
 34 35  1  0
 35 36  1  0
 16 18  2  0
 36 37  1  0
  8  9  1  0
 37 38  1  0
 18 19  1  0
 38 39  1  0
  4  5  1  0
 39 40  1  0
 19 20  2  0
 40 41  1  0
  5 10  1  0
 41 42  1  0
 20 21  1  0
 42 43  1  0
M  END

><pIC50 value against TTDC00077>
5.0467236633327

><pIC50 value against TTDC00178>
5.22548303427145

$$$$

          11280715262D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00077>
6.62893213772826

><pIC50 value against TTDC00178>
6.62893213772826

$$$$

  CDK    9/16/09,10:0

 34 38  0  0  0  0  0  0  0  0999 V2000
    8.0214  -14.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0202  -14.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349  -15.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4511  -14.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331  -13.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4493  -14.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0649  -13.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7289  -12.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9059  -12.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3071  -13.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3057  -15.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051  -16.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038  -17.7372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0207  -17.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0182  -16.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7313  -16.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4432  -15.6666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893  -17.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907  -16.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036  -16.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155  -16.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013  -17.5778    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932  -16.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827  -16.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586  -16.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442  -16.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598  -17.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825  -17.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970  -15.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217  -15.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487  -18.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239  -18.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129  -19.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103  -17.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  3  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  5  1  1  0  0  0  0 
  1 10  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  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 19  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 
 21 23  1  0  0  0  0 
 18 13  2  0  0  0  0 
 24 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 12  1  0  0  0  0 
 32 34  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.61978875828839

><pIC50 value against TTDC00178>
8.06048074738138

$$$$

  SciTegic01161211252D

 37 40  0  0  0  0            999 V2000
   12.2603  -22.2565    0.0000 C   0  0
   12.2603  -23.0815    0.0000 C   0  0
   12.9749  -23.4895    0.0000 C   0  0
   13.6847  -23.0815    0.0000 C   0  0
   13.6847  -22.2565    0.0000 C   0  0
   12.9749  -21.8395    0.0000 C   0  0
   14.4012  -23.4952    0.0000 C   0  0
   15.1145  -23.0838    0.0000 C   0  0
   15.8309  -23.4974    0.0000 C   0  0
   15.8264  -24.3202    0.0000 C   0  0
   16.5374  -24.7338    0.0000 N   0  0
   17.2517  -24.3223    0.0000 C   0  0
   17.2547  -23.4927    0.0000 C   0  0
   16.5384  -23.0833    0.0000 C   0  0
   16.5353  -22.2583    0.0000 N   0  0
   17.2510  -21.8430    0.0000 C   0  0
   17.9618  -22.2538    0.0000 C   0  0
   18.6769  -21.8393    0.0000 C   0  0
   17.2427  -21.0208    0.0000 C   0  0
   17.9500  -20.6038    0.0000 C   0  0
   18.6719  -21.0134    0.0000 C   0  0
   19.2808  -20.4559    0.0000 N   0  0
   18.9430  -19.6997    0.0000 C   0  0
   18.1209  -19.7904    0.0000 C   0  0
   16.5219  -20.6148    0.0000 C   0  0
   11.5464  -21.8463    0.0000 S   0  0
   10.8352  -22.2611    0.0000 N   0  0
   11.9533  -21.1245    0.0000 O   0  0
   11.1283  -21.1245    0.0000 O   0  0
   10.1168  -21.8509    0.0000 C   0  0
   10.8378  -23.0861    0.0000 C   0  0
    9.4055  -22.2611    0.0000 C   0  0
   10.1220  -23.5009    0.0000 C   0  0
   10.1140  -21.0260    0.0000 C   0  0
   11.5518  -23.4963    0.0000 C   0  0
   17.9663  -23.0785    0.0000 C   0  0
   18.6850  -23.4901    0.0000 N   0  0
  1  6  2  0
 17 18  1  0
 18 21  2  0
  8  9  1  0
 20 19  2  0
 19 16  1  0
 20 21  1  0
  2  3  2  0
  9 10  2  0
  3  4  1  0
 10 11  1  0
  4  5  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  2  0
 19 25  1  0
  5  6  1  0
  1 26  1  0
 12 13  1  0
 26 27  1  0
 26 28  2  0
 13 14  2  0
 26 29  2  0
 14  9  1  0
 27 30  1  0
 27 31  1  0
  4  7  1  0
 30 32  1  0
 14 15  1  0
 31 33  1  0
  1  2  1  0
 30 34  1  0
 15 16  1  0
 31 35  1  0
  7  8  2  0
 16 17  2  0
 13 36  1  0
 36 37  3  0
M  END

><pIC50 value against TTDC00077>
5.0268721464003

><pIC50 value against TTDC00178>
6.38721614328026

$$$$

          11280715262D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00077>
7.01772876696043

><pIC50 value against TTDC00178>
7.01772876696043

$$$$

  SciTegic12111210002D

 28 31  0  0  0  0            999 V2000
   -2.4750   -1.2670    0.0000 C   0  0
   -3.1894   -0.8545    0.0000 C   0  0
   -3.9040   -1.2670    0.0000 C   0  0
   -3.9040   -2.0920    0.0000 C   0  0
   -3.1894   -2.5045    0.0000 C   0  0
   -2.4750   -2.0920    0.0000 C   0  0
   -1.7605   -2.5045    0.0000 C   0  0
   -1.0460   -2.0920    0.0000 C   0  0
   -1.0460   -1.2670    0.0000 C   0  0
   -1.7605   -0.8545    0.0000 O   0  0
   -4.6185   -0.8545    0.0000 O   0  0
   -3.1894   -3.3295    0.0000 O   0  0
   -1.7605   -3.3295    0.0000 O   0  0
   -0.3316   -0.0295    0.0000 C   0  0
   -1.0460    0.3830    0.0000 Cl  0  0
   -0.3316   -0.8545    0.0000 C   0  0
    0.3829   -1.2670    0.0000 C   0  0
    1.0974   -0.8545    0.0000 C   0  0
    1.0974   -0.0295    0.0000 C   0  0
    0.3829    0.3830    0.0000 C   0  0
   -3.1894   -0.0295    0.0000 C   0  0  1  0  0  0
   -4.0145    1.3995    0.0000 N   0  0
   -4.4270    0.6850    0.0000 C   0  0
   -4.0144   -0.0295    0.0000 C   0  0
   -2.7770    0.6850    0.0000 C   0  0  1  0  0  0
   -3.1895    1.3995    0.0000 C   0  0
   -2.1936    0.1016    0.0000 O   0  0
   -4.5978    1.9829    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  1 10  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  3 11  1  0
  5 12  1  0
  7 13  2  0
  9 16  1  0
  9 10  1  0
 14 15  1  0
 14 16  2  0
 14 20  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 21  2  1  1
 24 21  1  0
 21 25  1  0
 22 23  1  0
 22 26  1  0
 23 24  1  0
 25 26  1  0
 25 27  1  1
 22 28  1  0
M  END

><pIC50 value against TTDC00077>
6.05060999335509

><pIC50 value against TTDC00178>
5

$$$$

  CDK    9/16/09,9:48

 33 37  0  0  0  0  0  0  0  0999 V2000
   11.0656  -20.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0645  -21.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7786  -21.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4942  -21.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7768  -19.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4925  -20.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1075  -19.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7718  -19.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9495  -19.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3519  -19.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3505  -21.5908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3498  -22.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3507  -24.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0670  -23.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0645  -22.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6368  -23.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6343  -22.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8487  -22.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3657  -23.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8527  -23.9090    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7776  -22.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4864  -21.9968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5416  -23.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1273  -22.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032  -22.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890  -21.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934  -23.2506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694  -23.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596  -23.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0705  -24.6772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955  -24.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3098  -23.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6579  -25.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 15 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  3  0  0  0  0 
  5  6  2  0  0  0  0 
 19 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 17  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 16 13  2  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 
 27 32  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 30 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.13667713987954

><pIC50 value against TTDC00178>
7.36653154442041

$$$$

  SciTegic01161211242D

 35 39  0  0  0  0            999 V2000
   -2.1242   -1.6288    0.0000 C   0  0
   -2.1265   -2.4594    0.0000 C   0  0
   -1.4122   -2.8707    0.0000 N   0  0
   -0.6974   -2.4570    0.0000 C   0  0
   -0.7014   -1.6278    0.0000 C   0  0
   -1.4162   -1.2202    0.0000 C   0  0
   -1.4223   -0.3900    0.0000 N   0  0
   -0.7162    0.0330    0.0000 C   0  0
    0.0035   -0.3716    0.0000 C   0  0
    0.7107    0.0517    0.0000 C   0  0
   -0.7326    0.8524    0.0000 C   0  0
    0.1304    2.0936    0.0000 C   0  0
   -0.0284    1.2781    0.0000 C   0  0
    0.6992    0.8757    0.0000 C   0  0
    1.3059    1.4446    0.0000 N   0  0
    0.9512    2.1966    0.0000 C   0  0
    0.0110   -1.2116    0.0000 C   0  0
    0.7190   -0.7938    0.0000 N   0  0
   -2.8381   -1.2153    0.0000 C   0  0
   -3.5532   -1.6268    0.0000 C   0  0
   -4.2670   -1.2132    0.0000 C   0  0
   -4.2634   -0.3879    0.0000 C   0  0
   -4.9765    0.0255    0.0000 C   0  0
   -5.6925   -0.3860    0.0000 C   0  0
   -5.6911   -1.2152    0.0000 C   0  0
   -4.9774   -1.6250    0.0000 C   0  0
   -1.4552    1.2505    0.0000 C   0  0
   -3.5477    0.0224    0.0000 O   0  0
   -3.5451    0.8474    0.0000 C   0  0
   -4.2583    1.2621    0.0000 C   0  0
   -4.2557    2.0871    0.0000 N   0  0
   -3.5830    2.5675    0.0000 C   0  0
   -3.8355    3.3530    0.0000 C   0  0
   -4.6606    3.3555    0.0000 C   0  0
   -4.9178    2.5717    0.0000 C   0  0
  7  8  1  0
  5 17  1  0
 17 18  3  0
  8  9  2  0
  1 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
 10 14  2  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 13 11  2  0
 23 24  2  0
 11  8  1  0
 24 25  1  0
 13 14  1  0
 25 26  2  0
 26 21  1  0
  5  6  2  0
 11 27  1  0
  6  1  1  0
 22 28  1  0
  1  2  2  0
 28 29  1  0
  6  7  1  0
 29 30  1  0
  3  4  2  0
 30 31  1  0
 31 32  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
M  END

><pIC50 value against TTDC00077>
6.85387196432176

><pIC50 value against TTDC00178>
7.88605664769316

$$$$

  CDK    6/4/10,11:41

 31 34  0  0  0  0  0  0  0  0999 V2000
   13.8611  -15.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8599  -16.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5747  -16.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2912  -16.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5729  -15.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2894  -15.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9051  -14.9775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5691  -14.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7458  -14.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1465  -15.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1451  -16.7684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1445  -17.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4296  -18.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4286  -18.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1432  -19.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8604  -18.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8579  -18.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5745  -17.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2877  -17.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7159  -17.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0006  -18.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2869  -17.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5717  -17.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8580  -17.5847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8657  -16.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1561  -16.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4384  -16.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4349  -17.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1490  -17.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7263  -16.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309  -15.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.85387196432176

><pIC50 value against TTDC00178>
7.4089353929735

$$$$

  SciTegic01161211242D

 37 42  0  0  0  0            999 V2000
    1.8108   -2.3408    0.0000 C   0  0
    1.5421   -3.1234    0.0000 C   0  0
    2.0859   -3.7443    0.0000 C   0  0
    2.6173   -2.1798    0.0000 C   0  0
    3.9943   -2.8083    0.0000 O   0  0
    3.1622   -2.7977    0.0000 C   0  0
    2.8959   -3.5867    0.0000 C   0  0
    3.5651   -4.0827    0.0000 C   0  0
    4.2409   -3.5995    0.0000 C   0  0
    4.9609   -4.0034    0.0000 C   0  0
    4.9677   -4.8278    0.0000 C   0  0
    5.6853   -5.2323    0.0000 N   0  0
    6.3960   -4.8124    0.0000 C   0  0
    6.3845   -3.9836    0.0000 C   0  0
    5.6663   -3.5828    0.0000 C   0  0
    7.0898   -3.5643    0.0000 C   0  0
    7.7979   -3.1419    0.0000 N   0  0
    5.6545   -2.7583    0.0000 N   0  0
    6.3627   -2.3358    0.0000 C   0  0
    7.0792   -2.7420    0.0000 C   0  0
    7.7868   -2.3202    0.0000 C   0  0
    6.3458   -1.5171    0.0000 C   0  0
    5.6237   -1.1188    0.0000 C   0  0
    7.2138   -0.2804    0.0000 C   0  0
    7.0505   -1.0930    0.0000 C   0  0
    7.7739   -1.4989    0.0000 C   0  0
    8.3827   -0.9351    0.0000 N   0  0
    8.0333   -0.1827    0.0000 C   0  0
    0.7177   -3.1552    0.0000 C   0  0
    0.2783   -2.4575    0.0000 N   0  0
    0.6643   -1.7262    0.0000 C   0  0
    0.2284   -1.0304    0.0000 C   0  0
   -0.5961   -1.0579    0.0000 N   0  3
   -0.9828   -1.7872    0.0000 C   0  0
   -0.5451   -2.4892    0.0000 C   0  0
   -0.6040   -0.2291    0.0000 O   0  5
   -1.3164   -0.6415    0.0000 C   0  0
 15 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
 21 26  2  0
  6  7  1  0
 25 22  2  0
 22 19  1  0
 10 11  1  0
 22 23  1  0
 25 26  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  7  2  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 13 14  2  0
  2 29  1  0
  1  2  2  0
 29 30  1  0
 30 31  1  0
 14 15  1  0
 15 10  2  0
 10  9  1  0
  6  4  2  0
  5  6  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 16 17  3  0
 14 16  1  0
 33 36  1  0
  7  8  1  0
 33 37  1  0
M  CHG  2  33   1  36  -1
M  END

><pIC50 value against TTDC00077>
6.95860731484177

><pIC50 value against TTDC00178>
8.21467016498923

$$$$

  SciTegic01161211242D

 29 33  0  0  0  0            999 V2000
    3.6612  -16.6188    0.0000 C   0  0
    3.6623  -17.4465    0.0000 C   0  0
    2.9472  -17.8595    0.0000 C   0  0
    2.9490  -16.2059    0.0000 C   0  0
    2.2334  -16.6151    0.0000 C   0  0
    2.2332  -17.4466    0.0000 C   0  0
    1.4424  -17.7033    0.0000 N   0  0
    0.9539  -17.0305    0.0000 C   0  0
    1.4428  -16.3580    0.0000 C   0  0
    1.0379  -15.6393    0.0000 C   0  0
   -0.1882  -16.3455    0.0000 C   0  0
    0.2168  -15.6268    0.0000 C   0  0
    1.3084  -14.8587    0.0000 C   0  0
    0.6483  -14.3637    0.0000 N   0  0
   -0.0262  -14.8385    0.0000 C   0  0
    2.0175  -14.4388    0.0000 O   0  0
   -0.7461  -14.4222    0.0000 O   0  0
   -1.0123  -16.3521    0.0000 C   0  0
   -1.4171  -17.0701    0.0000 C   0  0
   -0.9970  -17.7811    0.0000 C   0  0
   -0.1679  -17.7696    0.0000 C   0  0
    0.2332  -17.0511    0.0000 C   0  0
   -2.2457  -17.0817    0.0000 N   0  0
   -2.6643  -16.3694    0.0000 C   0  0
   -3.4859  -16.3757    0.0000 C   0  0
   -3.8953  -17.0928    0.0000 N   0  0
   -3.4766  -17.8051    0.0000 C   0  0
   -2.6486  -17.8004    0.0000 C   0  0
   -4.7205  -17.0980    0.0000 C   0  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 12  1  0
  5  4  2  0
 13 16  2  0
  6  7  1  0
 15 17  2  0
  7  8  1  0
 11 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
 22 11  1  0
 23 24  1  0
  5  6  1  0
 11 12  1  0
 12 10  2  0
  2  3  1  0
  3  6  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 19 23  1  0
  1  2  2  0
 26 29  1  0
M  END

><pIC50 value against TTDC00077>
7.01322826573375

><pIC50 value against TTDC00178>
7.11918640771921

$$$$

          11280714502D 1   1.00000     0.00000     0

 35 42  0     1  0            999 V2000
    2.6417   -3.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2375   -2.5875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1875   -2.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8917   -4.1917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8042   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -3.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6375   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0750   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    0.6833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1750   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542    0.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -5.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9250   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -4.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7417   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  1     0  0
  6  3  1  1     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  5  2  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11 13  1  0     0  0
 12  4  1  0     0  0
 13 10  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 14  2  0     0  0
 17 15  2  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
  4 20  1  6     0  0
 21 13  1  0     0  0
  4 22  1  1     0  0
 23 18  2  0     0  0
 24 20  2  0     0  0
  1 25  1  6     0  0
 26 20  1  0     0  0
 27 14  1  0     0  0
 28 15  1  0     0  0
 29 17  1  0     0  0
 30 16  1  0     0  0
 31 26  1  0     0  0
 32 35  1  0     0  0
 33 34  1  0     0  0
 34 27  2  0     0  0
 35 28  2  0     0  0
 12  6  1  0     0  0
 10 16  1  0     0  0
  7  3  1  0     0  0
  9 17  1  0     0  0
 30 33  2  0     0  0
  9 11  2  0     0  0
 18 19  1  0     0  0
 32 29  2  0     0  0
M  END

><pIC50 value against TTDC00077>
7.48148606012211

><pIC50 value against TTDC00178>
7.48148606012211

$$$$

          11280714542D 1   1.00000     0.00000     0

 68 76  0     1  0            999 V2000
    5.4667   -1.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5000    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -0.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2167    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6375   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6375    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5542   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4792   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5500   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750    0.3625    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5542   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -4.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1167   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3375   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -5.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5917   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -3.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3875   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6125   -7.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917    2.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6375    2.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3500    1.7833    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7792   -0.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7625   -3.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167    3.0083    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7667    0.9583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5750   -3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7667   -4.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5958   -7.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8292   -8.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3375   -5.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8417   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792    1.3958    0.0000 H   0  0  0  0  0  0           0  0  0
  2 21  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 13  1  0     0  0
  6  8  1  0     0  0
  7  5  2  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10 15  2  0     0  0
 11 10  1  0     0  0
 12 17  1  0     0  0
 13 18  1  0     0  0
 14  1  1  0     0  0
 15 23  1  0     0  0
 16 27  1  0     0  0
 17  3  1  0     0  0
 18  1  1  0     0  0
 19 38  1  0     0  0
 20  2  2  0     0  0
 21  3  1  0     0  0
 22 14  1  0     0  0
 23 22  1  0     0  0
 24  6  1  0     0  0
 25  8  2  0     0  0
 26  7  1  0     0  0
 27 33  1  0     0  0
 28 20  1  0     0  0
 29 25  1  0     0  0
 30 11  2  0     0  0
 31 10  1  0     0  0
 32  9  2  0     0  0
 33 34  1  0     0  0
 34 14  1  0     0  0
 35 30  1  0     0  0
 36 44  1  0     0  0
 37 32  1  0     0  0
 38 45  1  0     0  0
 39 16  2  0     0  0
 40 15  1  0     0  0
 41 19  2  0     0  0
 42 39  1  0     0  0
 43 41  1  0     0  0
 44 40  2  0     0  0
 45 46  1  0     0  0
 46 34  1  0     0  0
 47 13  2  0     0  0
 48 12  2  0     0  0
 49 23  2  0     0  0
 50 27  2  0     0  0
 51 38  2  0     0  0
 52 20  1  0     0  0
 53 24  1  0     0  0
 54 25  1  0     0  0
 55 26  1  0     0  0
 56 31  1  0     0  0
 57 30  1  0     0  0
 58 32  1  0     0  0
 59 28  1  0     0  0
 60 29  1  0     0  0
 21 61  1  6     0  0
 62 36  1  0     0  0
 63 37  1  0     0  0
 64 35  1  0     0  0
 65 43  1  0     0  0
 66 42  1  0     0  0
 67 44  1  0     0  0
 21 68  1  1     0  0
  4 12  1  0     0  0
  4  6  2  0     0  0
 16  9  1  0     0  0
 24 28  2  0     0  0
 26 29  2  0     0  0
 11 19  1  0     0  0
 37 42  2  0     0  0
 31 36  2  0     0  0
 43 35  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.09691001300806

><pIC50 value against TTDC00178>
5.09691001300806

$$$$

  CDK    9/16/09,10:0

 34 38  0  0  0  0  0  0  0  0999 V2000
    8.4203  -21.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4192  -22.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1337  -22.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8499  -22.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1319  -20.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8481  -21.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4636  -20.8237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1277  -20.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3047  -20.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060  -20.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7046  -22.6139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7040  -23.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7027  -25.0864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4196  -24.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4172  -23.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301  -23.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8420  -23.0161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9884  -24.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9898  -23.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027  -23.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148  -24.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2004  -24.9271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8925  -24.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821  -23.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581  -23.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437  -24.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593  -24.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819  -24.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963  -22.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7210  -22.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473  -22.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613  -22.1091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504  -21.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860  -22.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  3  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  5  1  1  0  0  0  0 
  1 10  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  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 19  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 
 21 23  1  0  0  0  0 
 18 13  2  0  0  0  0 
 24 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  1  0  0  0  0 
 13 14  1  0  0  0  0 
 25 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 12  1  0  0  0  0 
 32 34  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.56863623584101

><pIC50 value against TTDC00178>
7.92081875395237

$$$$

  CDK    6/4/10,11:41

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.3444   -1.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -2.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580   -3.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -2.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727   -1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   -1.3941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -1.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716   -3.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -4.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870   -4.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880   -5.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -5.6581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -5.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -4.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -3.5872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006   -4.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -4.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295   -4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447   -4.4147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6614   -4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663   -4.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771   -5.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668   -5.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475   -5.2407    0.0000 C   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 
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 23 28  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.17392519729917

><pIC50 value against TTDC00178>
7.29242982390206

$$$$

          11280715292D 1   1.00000     0.00000     0

 36 43  0     1  0            999 V2000
    5.9667   -5.5750    0.0000 C   0  0  2  0  0  0           0  0  0
    6.0667   -4.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1792   -4.8625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4917   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -5.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2292   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -6.4000    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6917   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1917   -6.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6667   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -7.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5792   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -6.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.8667    0.0000 H   0  0  0  0  0  0           0  0  0
    5.9042   -7.1042    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9  4  2  0     0  0
 10 11  2  0     0  0
 11  9  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  1  1  0     0  0
 15 12  2  0     0  0
 16 13  2  0     0  0
 17 20  1  0     0  0
 18 10  1  0     0  0
 19 21  1  0     0  0
 20 14  1  0     0  0
 21 11  1  0     0  0
 22 18  2  0     0  0
  1 23  1  6     0  0
 14 24  1  1     0  0
 20 25  1  1     0  0
 26 12  1  0     0  0
 27 13  1  0     0  0
 28 16  1  0     0  0
 29 15  1  0     0  0
 30 24  1  0     0  0
 31 26  2  0     0  0
 32 31  1  0     0  0
 33 34  1  0     0  0
 34 27  2  0     0  0
  7 35  1  6     0  0
 20 36  1  6     0  0
 17  7  1  0     0  0
  9 15  1  0     0  0
  3  5  1  0     0  0
 16  8  1  0     0  0
 29 32  2  0     0  0
  8 10  1  0     0  0
 18 19  1  0     0  0
 33 28  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.52287874528034

><pIC50 value against TTDC00178>
5.52287874528034

$$$$

  SciTegic01161211262D

 38 42  0  0  0  0            999 V2000
   -1.3572    1.5792    0.0000 S   0  0
   -2.0680    1.9925    0.0000 N   0  0
   -2.0635    2.8121    0.0000 C   0  0
   -2.7793    3.2284    0.0000 C   0  0
   -3.4908    2.8129    0.0000 N   0  0
   -3.4909    1.9965    0.0000 C   0  0
   -2.7761    1.5831    0.0000 C   0  0
   -4.2027    3.2258    0.0000 C   0  0
   -0.6472    0.3418    0.0000 C   0  0
   -0.6472   -0.4832    0.0000 C   0  0
    0.0724   -0.8934    0.0000 C   0  0
    0.7783   -0.4832    0.0000 C   0  0
    0.7783    0.3418    0.0000 C   0  0
    0.0724    0.7520    0.0000 C   0  0
    1.4862   -0.8945    0.0000 C   0  0
    1.4845   -1.7206    0.0000 C   0  0
    2.1970   -2.1410    0.0000 C   0  0
    2.1970   -2.9637    0.0000 C   0  0
    2.9041   -3.3750    0.0000 N   0  0
    3.6190   -2.9658    0.0000 C   0  0
    3.6220   -2.1408    0.0000 C   0  0
    2.9052   -1.7291    0.0000 C   0  0
    2.9020   -0.9041    0.0000 N   0  0
    3.6228   -0.4867    0.0000 C   0  0
    4.3343   -0.8951    0.0000 C   0  0
    5.0454   -0.4875    0.0000 C   0  0
    3.6193    0.3401    0.0000 C   0  0
    4.3316    0.7503    0.0000 C   0  0
    5.0449    0.3383    0.0000 C   0  0
    5.6551    0.8973    0.0000 N   0  0
    5.3146    1.6357    0.0000 C   0  0
    4.5062    1.5499    0.0000 C   0  0
    2.9024    0.7576    0.0000 C   0  0
   -1.3617    0.7588    0.0000 C   0  0
   -0.9525    2.2925    0.0000 O   0  0
   -0.6517    1.1713    0.0000 O   0  0
    4.3387   -1.7199    0.0000 C   0  0
    5.0550   -2.1264    0.0000 N   0  0
 18 19  1  0
  1  2  1  0
 19 20  2  0
  2  7  1  0
 20 21  1  0
  3  4  1  0
 21 22  2  0
 22 17  1  0
  4  5  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
  9 14  2  0
 24 25  2  0
 10 11  2  0
 25 26  1  0
 26 29  2  0
 11 12  1  0
 28 27  2  0
 27 24  1  0
 28 29  1  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
 12 15  1  0
  2  3  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 28  1  0
 15 16  2  0
 27 33  1  0
  5  8  1  0
  9 34  1  0
 34  1  1  0
 16 17  1  0
  1 35  2  0
  9 10  1  0
  1 36  2  0
 17 18  2  0
 21 37  1  0
 37 38  3  0
M  END

><pIC50 value against TTDC00077>
6.49485002168009

><pIC50 value against TTDC00178>
8.10237290870956

$$$$

  CDK    9/16/09,10:8

 34 38  0  0  0  0  0  0  0  0999 V2000
    6.2007   -7.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1995   -8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9144   -8.7802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6308   -8.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -7.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126   -7.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882   -7.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894   -6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757   -5.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -6.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631   -7.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775   -7.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9101   -6.3022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6233   -5.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3369   -6.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0496   -5.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6171   -5.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991   -3.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269   -4.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0448   -5.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6589   -4.5074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3184   -3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8997   -4.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3409   -7.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0560   -6.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -5.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -5.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288   -4.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -3.8294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415   -3.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -2.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -2.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132   -2.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -3.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  3  0  0  0  0 
 10 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 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 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12  7  1  0  0  0  0 
  1  7  1  0  0  0  0 
  6 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 20  2  0  0  0  0 
 19 17  2  0  0  0  0 
 17 14  1  0  0  0  0 
 19 20  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 18  2  0  0  0  0 
 17 23  1  0  0  0  0 
  5 24  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.82390874094432

><pIC50 value against TTDC00178>
7.69897000433602

$$$$

          11280715262D 1   1.00000     0.00000     0

 47 55  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -6.8292    0.0000 N   0  3  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -6.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    4.4792   -7.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 26  1  0     0  0
 12 20  1  1     0  0
 21 20  1  0     0  0
 22 11  1  0     0  0
 23 25  1  0     0  0
 24 21  1  0     0  0
 25 13  1  0     0  0
 26 27  2  0     0  0
 27 24  1  0     0  0
 28 19  1  0     0  0
 29 19  2  0     0  0
 30 21  2  0     0  0
 31 22  2  0     0  0
 10 32  1  1     0  0
  1 33  1  6     0  0
 34 14  1  0     0  0
 35 15  1  0     0  0
 36 18  1  0     0  0
 37 17  1  0     0  0
 38 20  1  0     0  0
 39 24  2  0     0  0
 40 41  2  0     0  0
 41 39  1  0     0  0
 42 32  1  0     0  0
 43 44  1  0     0  0
 44 35  2  0     0  0
 45 34  2  0     0  0
 46 45  1  0     0  0
  6 47  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 46 37  2  0     0  0
  8 11  2  0     0  0
 23 22  1  0     0  0
 43 36  2  0     0  0
 26 40  1  0     0  0
M  CHG  2  19   1  28  -1
M  END

><pIC50 value against TTDC00077>
7.20065945054642

><pIC50 value against TTDC00178>
7.20065945054642

$$$$

  CDK    6/4/10,11:41

 29 32  0  0  0  0  0  0  0  0999 V2000
    8.9853  -13.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9841  -14.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989  -14.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4153  -14.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971  -12.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4135  -13.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0292  -12.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6932  -11.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8700  -11.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2708  -12.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2694  -14.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2688  -15.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540  -15.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530  -16.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2675  -16.8947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846  -16.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821  -15.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987  -15.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4118  -14.8238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403  -15.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251  -15.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114  -15.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963  -15.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827  -15.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904  -14.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808  -13.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632  -14.4025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597  -15.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737  -15.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.79588001734407

><pIC50 value against TTDC00178>
8.39794000867204

$$$$

  CDK    9/16/09,10:8

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.7920   -0.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908   -1.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5063   -1.8817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2232   -1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2203   -0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5045   -0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659    1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499    0.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   -0.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677   -0.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    0.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2157    1.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9299    0.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6432    1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2095    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0922    3.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199    2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6384    1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2529    2.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9122    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4916    2.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339   -0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496    0.1931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    1.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12  7  1  0  0  0  0 
  1  7  1  0  0  0  0 
  6 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 20  2  0  0  0  0 
 19 17  2  0  0  0  0 
 17 14  1  0  0  0  0 
 19 20  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 18  2  0  0  0  0 
 17 23  1  0  0  0  0 
  5 24  1  0  0  0  0 
 24 25  3  0  0  0  0 
 10 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.07058107428571

><pIC50 value against TTDC00178>
8.2518119729938

$$$$

          11280716002D 1   1.00000     0.00000     0

 96 97  0     1  0            999 V2000
   -2.0833   -7.0000    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.4750   -7.0000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0750   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -7.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -7.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -6.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5167   -6.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -6.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -7.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -6.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -6.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6292   -7.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1500   -6.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0792   -6.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1792   -6.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4500   -6.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2792   -6.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -7.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8292   -7.0000    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0292   -7.0750    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6417   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9167   -9.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958   -7.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1042   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6875   -7.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0833   -6.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6000   -7.0000    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8000   -7.0000    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7000   -7.0000    0.0000 C   0  0  1  0  0  0           0  0  0
    9.9667   -7.0292    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2500   -6.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    8.3500   -6.7000    0.0000 C   0  0  1  0  0  0           0  0  0
   11.5667   -6.7667    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2500   -9.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4417   -9.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8000   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9000   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3500   -9.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1792   -3.9667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4375   -7.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6667   -7.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3167   -6.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5542   -6.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167   -6.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2167   -6.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8667   -7.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667   -7.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1042   -7.7000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6333   -8.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -8.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3792   -4.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2792   -4.9125    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9542   -8.9417    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6417   -4.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8292   -8.7917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5958   -8.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3667   -9.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8667   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167   -9.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1042   -3.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3167   -9.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6250   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1500   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -7.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208   -8.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -5.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1208   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -8.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6375   -7.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -7.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -7.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -7.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5667   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -7.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -8.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292   -8.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1042   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1042   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542   -7.9875    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 12  1  0     0  0
  5 14  1  0     0  0
  6 32  1  0     0  0
  7 37  1  0     0  0
  8 35  1  0     0  0
  9 34  1  0     0  0
 10 36  1  0     0  0
 11 33  1  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14 13  1  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17  7  1  0     0  0
 18 10  1  0     0  0
 19  9  1  0     0  0
 20 11  1  0     0  0
 21  8  1  0     0  0
 22 59  2  0     0  0
 23 60  2  0     0  0
 24 58  2  0     0  0
 25 57  2  0     0  0
 26 56  2  0     0  0
 27 55  2  0     0  0
 28  3  1  0     0  0
 29 38  1  0     0  0
 30  1  2  0     0  0
 31  1  2  0     0  0
 32 15  1  0     0  0
 33 18  1  0     0  0
 34 16  1  0     0  0
 35 17  1  0     0  0
 36 19  1  0     0  0
 37 20  1  0     0  0
 38 21  1  0     0  0
 39 27  1  0     0  0
 40 24  1  0     0  0
 41 25  1  0     0  0
 42 26  1  0     0  0
 43 23  1  0     0  0
 44 22  1  0     0  0
 45  4  2  0     0  0
 46  5  2  0     0  0
 47 11  2  0     0  0
 48  8  2  0     0  0
 49  6  2  0     0  0
 50  9  2  0     0  0
 51  7  2  0     0  0
 52 10  2  0     0  0
 53 29  2  0     0  0
 54 76  2  0     0  0
 55 87  1  0     0  0
 56 88  1  0     0  0
 57 89  1  0     0  0
 58 86  1  0     0  0
 59 90  1  0     0  0
 60 85  1  0     0  0
 61 28  1  0     0  0
 62 25  1  0     0  0
 63 24  1  0     0  0
 64 26  1  0     0  0
 65 27  1  0     0  0
 66 22  1  0     0  0
 67 23  1  0     0  0
 68 29  1  0     0  0
 14 69  1  1     0  0
 70  3  2  0     0  0
 12 71  1  1     0  0
 72 61  2  0     0  0
 73 69  1  0     0  0
 74 28  2  0     0  0
 75 70  1  0     0  0
 76 74  1  0     0  0
 36 77  1  1     0  0
 35 78  1  6     0  0
 37 79  1  1     0  0
 34 80  1  6     0  0
 33 81  1  6     0  0
 38 82  1  1     0  0
 32 83  1  6     0  0
 84 75  2  0     0  0
 85 95  1  0     0  0
 86 96  1  0     0  0
 87 94  1  0     0  0
 88 93  1  0     0  0
 89 91  1  0     0  0
 90 92  1  0     0  0
 91 77  1  0     0  0
 92 82  1  0     0  0
 93 79  1  0     0  0
 94 80  1  0     0  0
 95 81  1  0     0  0
 96 78  1  0     0  0
 84 61  1  0     0  0
 54 72  1  0     0  0
M  END

><pIC50 value against TTDC00077>
5.15490195998574

><pIC50 value against TTDC00178>
5.15490195998574

$$$$

  CDK    6/4/10,11:41

 39 43  0  0  0  0  0  0  0  0999 V2000
   14.9486   -4.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9474   -5.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6622   -5.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3787   -5.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6604   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3769   -4.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9926   -3.7692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6566   -3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8333   -3.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2340   -3.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2326   -5.5601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2320   -6.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5171   -6.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5161   -7.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2307   -8.0336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9479   -7.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9454   -6.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6620   -6.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3752   -5.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8034   -6.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0881   -6.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3744   -6.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6592   -6.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455   -6.3763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9532   -5.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2436   -5.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5259   -5.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -6.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365   -6.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138   -5.1247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8184   -4.2997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6434   -4.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9935   -4.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8132   -3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240   -3.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157   -2.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973   -1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0858   -2.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0976   -3.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 34  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  2  0  0  0  0 
  4  6  1  0  0  0  0 
 31 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 34 35  2  0  0  0  0 
 16 17  2  0  0  0  0 
 35 36  1  0  0  0  0 
 17 12  1  0  0  0  0 
 36 37  2  0  0  0  0 
  7  8  1  0  0  0  0 
 37 38  1  0  0  0  0 
  8  9  2  0  0  0  0 
 38 39  2  0  0  0  0 
 39 34  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.69897000433602

><pIC50 value against TTDC00178>
7.63827216398241

$$$$

          11280714512D 1   1.00000     0.00000     0

 32 30  0     0  0            999 V2000
   -0.0125   -5.2417    0.0000 N   0  3  3  0  0  0           0  0  0
    2.5250   -4.1792    0.0000 I   0  5  0  0  0  0           0  0  0
   -0.8375   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -4.5167    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0083   -3.8125    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8125   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4625   -6.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4042   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5750   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9917   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3750   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 12  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9 13  1  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14  5  1  0     0  0
 15  8  1  0     0  0
 16 14  1  0     0  0
 17 18  1  0     0  0
 18 29  1  0     0  0
 19 31  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 30 16  1  0     0  0
 31 30  1  0     0  0
 32 17  1  0     0  0
M  CHG  2   1   1   2  -1
M  END

><pIC50 value against TTDC00077>
5.30102999566398

><pIC50 value against TTDC00178>
5.30102999566398

$$$$

  SciTegic01161211262D

 35 39  0  0  0  0            999 V2000
   14.8591   -1.1455    0.0000 C   0  0
   14.8569   -1.9761    0.0000 C   0  0
   15.5711   -2.3874    0.0000 N   0  0
   16.2859   -1.9737    0.0000 C   0  0
   16.2820   -1.1444    0.0000 C   0  0
   15.5671   -0.7369    0.0000 C   0  0
   15.5610    0.0933    0.0000 N   0  0
   16.2671    0.5164    0.0000 C   0  0
   16.9868    0.1117    0.0000 C   0  0
   17.6940    0.5351    0.0000 C   0  0
   16.2507    1.3358    0.0000 C   0  0
   17.1138    2.5769    0.0000 C   0  0
   16.9549    1.7614    0.0000 C   0  0
   17.6825    1.3590    0.0000 C   0  0
   18.2892    1.9279    0.0000 N   0  0
   17.9345    2.6799    0.0000 C   0  0
   16.9943   -0.7283    0.0000 C   0  0
   17.7023   -0.3105    0.0000 N   0  0
   14.1452   -0.7320    0.0000 C   0  0
   13.4302   -1.1434    0.0000 C   0  0
   12.7163   -0.7299    0.0000 C   0  0
   12.7199    0.0954    0.0000 C   0  0
   12.0069    0.5089    0.0000 C   0  0
   11.2908    0.0974    0.0000 C   0  0
   11.2923   -0.7319    0.0000 C   0  0
   12.0059   -1.1416    0.0000 C   0  0
   15.5281    1.7338    0.0000 C   0  0
   10.5764    0.5099    0.0000 O   0  0
   10.5765    1.3349    0.0000 C   0  0
   11.2910    1.7474    0.0000 C   0  0
   11.2911    2.5724    0.0000 N   0  0
   11.9574    3.0599    0.0000 C   0  0
   11.7025    3.8446    0.0000 C   0  0
   10.8774    3.8446    0.0000 C   0  0
   10.6225    3.0600    0.0000 C   0  0
  7  8  1  0
  5 17  1  0
 17 18  3  0
  8  9  2  0
  1 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
 10 14  2  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 13 11  2  0
 23 24  2  0
 11  8  1  0
 24 25  1  0
 13 14  1  0
 25 26  2  0
 26 21  1  0
  5  6  2  0
 11 27  1  0
  6  1  1  0
 24 28  1  0
  1  2  2  0
 28 29  1  0
  6  7  1  0
 29 30  1  0
  3  4  2  0
 30 31  1  0
 31 32  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
M  END

><pIC50 value against TTDC00077>
7.09151498112135

><pIC50 value against TTDC00178>
8.04095860767891

$$$$

          11280715082D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    1.2375    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    2.2708    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    2.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2083    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    0.0333    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.7958    1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1917   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    2.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4083    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    3.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958    0.8250    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  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
 10  6  2  0     0  0
 11  4  2  0     0  0
 12  9  1  0     0  0
 13  8  2  0     0  0
 14 13  1  0     0  0
 15 10  1  0     0  0
 16  6  1  0     0  0
 17 10  1  0     0  0
 18 15  1  0     0  0
 19 16  2  0     0  0
 20 19  1  0     0  0
  5  3  1  0     0  0
 14 12  2  0     0  0
 17 20  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.92081875395237

><pIC50 value against TTDC00178>
5.92081875395237

$$$$

  SciTegic01161211242D

 36 41  0  0  0  0            999 V2000
   13.1486   -8.1916    0.0000 C   0  0
   13.1474   -9.0190    0.0000 C   0  0
   13.8622   -9.4319    0.0000 N   0  0
   14.5787   -9.0185    0.0000 C   0  0
   14.5758   -8.1880    0.0000 C   0  0
   13.8604   -7.7789    0.0000 C   0  0
   13.8579   -6.9540    0.0000 N   0  0
   14.5819   -6.5585    0.0000 C   0  0
   15.2842   -6.9901    0.0000 C   0  0
   16.0077   -6.5953    0.0000 C   0  0
   14.5976   -5.7377    0.0000 C   0  0
   15.3160   -5.3407    0.0000 C   0  0
   16.0239   -5.7678    0.0000 C   0  0
   16.6489   -5.2266    0.0000 N   0  0
   16.3272   -4.4649    0.0000 C   0  0
   15.5035   -4.5355    0.0000 C   0  0
   15.2865   -7.7716    0.0000 C   0  0
   15.9994   -7.3564    0.0000 N   0  0
   13.8910   -5.3117    0.0000 C   0  0
   12.4340   -7.7793    0.0000 C   0  0
   12.1822   -6.9943    0.0000 C   0  0
   11.3572   -6.9957    0.0000 C   0  0
   11.1036   -7.7808    0.0000 O   0  0
   11.7719   -8.2645    0.0000 C   0  0
   10.9415   -6.2832    0.0000 C   0  0
   10.1165   -6.2864    0.0000 N   0  0
    9.7009   -5.5673    0.0000 C   0  0
    8.8795   -5.5686    0.0000 C   0  0
    8.4660   -6.2829    0.0000 N   0  0
    8.8801   -6.9975    0.0000 C   0  0
    9.7077   -6.9979    0.0000 C   0  0
    7.6410   -6.2830    0.0000 C   0  0
    7.1548   -5.6212    0.0000 C   0  0
    6.3702   -5.8763    0.0000 C   0  0
    6.3704   -6.7014    0.0000 C   0  0
    7.1550   -6.9560    0.0000 C   0  0
 17 18  3  0
  5 17  1  0
  8  9  2  0
 11 19  1  0
  4  5  1  0
  1 20  1  0
 20 21  1  0
  9 10  1  0
 10 13  2  0
  2  3  1  0
 12 11  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 11  8  1  0
 22 25  1  0
 12 13  1  0
 25 26  1  0
 26 27  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 13 14  1  0
 29 32  1  0
 32 33  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  7  8  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 32  1  0
M  END

><pIC50 value against TTDC00077>
7.74472749489669

><pIC50 value against TTDC00178>
8.45593195564972

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
   -4.3264  -16.3875    0.0000 C   0  0
   -4.3276  -17.2148    0.0000 C   0  0
   -3.6128  -17.6277    0.0000 N   0  0
   -2.8963  -17.2144    0.0000 C   0  0
   -2.8992  -16.3838    0.0000 C   0  0
   -3.6146  -15.9747    0.0000 C   0  0
   -2.1812  -17.6257    0.0000 C   0  0
   -1.4674  -17.2121    0.0000 C   0  0
   -0.7523  -17.6235    0.0000 C   0  0
   -0.7557  -18.4469    0.0000 C   0  0
   -0.0414  -18.8582    0.0000 N   0  0
    0.6734  -18.4445    0.0000 C   0  0
    0.6695  -17.6153    0.0000 C   0  0
   -0.0454  -17.2077    0.0000 C   0  0
    1.3775  -17.1975    0.0000 C   0  0
    2.0898  -16.7813    0.0000 N   0  0
   -0.0509  -16.3827    0.0000 N   0  0
    0.6607  -15.9654    0.0000 C   0  0
    1.3738  -16.3767    0.0000 C   0  0
    2.0850  -15.9601    0.0000 C   0  0
    0.6494  -15.1457    0.0000 C   0  0
   -0.0701  -14.7420    0.0000 C   0  0
    1.5254  -13.9120    0.0000 C   0  0
    1.3576  -14.7267    0.0000 C   0  0
    2.0818  -15.1375    0.0000 C   0  0
    2.6953  -14.5744    0.0000 N   0  0
    2.3483  -13.8176    0.0000 C   0  0
   -5.0410  -15.9751    0.0000 C   0  0
   -5.0412  -15.1501    0.0000 N   0  0
   -4.3232  -14.7330    0.0000 C   0  0
   -4.3214  -13.9116    0.0000 C   0  0
   -5.0342  -13.4954    0.0000 O   0  0
   -5.7503  -13.9068    0.0000 C   0  0
   -5.7538  -14.7345    0.0000 C   0  0
  7  8  2  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
 20 25  2  0
  9 10  2  0
 24 21  2  0
 21 18  1  0
  2  3  1  0
 21 22  1  0
 24 25  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
  1  2  2  0
  1 28  1  0
 13 14  2  0
 28 29  1  0
 29 30  1  0
 14  9  1  0
  4  7  1  0
  3  4  2  0
 15 16  3  0
 13 15  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END

><pIC50 value against TTDC00077>
6.11350927482752

><pIC50 value against TTDC00178>
7.2518119729938

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
    5.5486  -24.3000    0.0000 C   0  0
    5.5474  -25.1273    0.0000 C   0  0
    6.2622  -25.5402    0.0000 C   0  0
    6.9787  -25.1269    0.0000 C   0  0
    6.9758  -24.2963    0.0000 C   0  0
    6.2604  -23.8872    0.0000 C   0  0
    7.6938  -25.5382    0.0000 C   0  0
    8.4076  -25.1246    0.0000 C   0  0
    9.1227  -25.5360    0.0000 C   0  0
    9.1193  -26.3594    0.0000 C   0  0
    9.8336  -26.7707    0.0000 N   0  0
   10.5484  -26.3570    0.0000 C   0  0
   10.5445  -25.5278    0.0000 C   0  0
    9.8296  -25.1202    0.0000 C   0  0
   11.2525  -25.1100    0.0000 C   0  0
   11.9648  -24.6938    0.0000 N   0  0
    9.8241  -24.2952    0.0000 N   0  0
   10.5357  -23.8779    0.0000 C   0  0
   11.2488  -24.2892    0.0000 C   0  0
   11.9600  -23.8726    0.0000 C   0  0
   10.5244  -23.0582    0.0000 C   0  0
    9.8049  -22.6545    0.0000 C   0  0
   11.4004  -21.8245    0.0000 C   0  0
   11.2326  -22.6392    0.0000 C   0  0
   11.9568  -23.0500    0.0000 C   0  0
   12.5703  -22.4869    0.0000 N   0  0
   12.2233  -21.7301    0.0000 C   0  0
    4.8340  -23.8876    0.0000 C   0  0
    4.8338  -23.0626    0.0000 N   0  0
    5.5518  -22.6455    0.0000 C   0  0
    5.5536  -21.8241    0.0000 C   0  0
    4.8408  -21.4079    0.0000 N   0  0
    4.1247  -21.8193    0.0000 C   0  0
    4.1212  -22.6470    0.0000 C   0  0
    4.8438  -20.5829    0.0000 C   0  0
    5.5597  -20.1729    0.0000 C   0  0
    5.5626  -19.3479    0.0000 O   0  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
 20 25  2  0
  9 10  2  0
 24 21  2  0
 21 18  1  0
  2  3  1  0
 21 22  1  0
 24 25  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
  1  2  2  0
  1 28  1  0
 13 14  2  0
 28 29  1  0
 29 30  1  0
 14  9  1  0
  4  7  1  0
  3  4  2  0
 15 16  3  0
 13 15  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7  8  2  0
 32 35  1  0
 14 17  1  0
 35 36  1  0
 36 37  1  0
M  END

><pIC50 value against TTDC00077>
7.1249387366083

><pIC50 value against TTDC00178>
8.32790214206428

$$$$

  SciTegic01161211242D

 32 37  0  0  0  0            999 V2000
    2.7028  -22.1159    0.0000 C   0  0
    2.7040  -22.9438    0.0000 C   0  0
    1.9889  -23.3569    0.0000 C   0  0
    1.9907  -21.7030    0.0000 C   0  0
    1.2749  -22.1123    0.0000 C   0  0
    1.2746  -22.9438    0.0000 C   0  0
    0.4838  -23.2005    0.0000 N   0  0
   -0.0049  -22.5277    0.0000 C   0  0
    0.4842  -21.8552    0.0000 C   0  0
    0.0792  -21.1363    0.0000 C   0  0
   -1.4542  -21.5405    0.0000 C   0  0
   -0.7421  -21.1238    0.0000 C   0  0
    0.3498  -20.3556    0.0000 C   0  0
   -0.3104  -19.8605    0.0000 N   0  0
   -0.9850  -20.3354    0.0000 C   0  0
    1.0589  -19.9357    0.0000 O   0  0
   -1.7051  -19.9190    0.0000 O   0  0
   -2.1694  -21.1305    0.0000 N   0  0
   -2.8810  -21.5465    0.0000 C   0  0
   -2.8767  -22.3725    0.0000 N   0  0
   -1.4461  -22.3624    0.0000 C   0  0
   -2.1532  -22.7762    0.0000 C   0  0
   -2.1475  -23.5936    0.0000 C   0  0
   -1.4352  -23.9983    0.0000 C   0  0
   -0.7274  -23.5794    0.0000 C   0  0
   -0.7367  -22.7633    0.0000 C   0  0
   -3.5939  -21.1390    0.0000 N   0  0
   -3.5963  -20.3126    0.0000 C   0  0
   -4.3092  -19.9038    0.0000 C   0  0
   -5.0243  -20.3167    0.0000 O   0  0
   -5.0219  -21.1431    0.0000 C   0  0
   -4.3044  -21.5565    0.0000 C   0  0
 15 12  1  0
  5  4  2  0
 13 16  2  0
  6  7  1  0
 15 17  2  0
  7  8  1  0
 11 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 22  1  0
 21 11  1  0
  4  1  1  0
  9 10  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 12 10  2  0
 25 26  1  0
 26 21  2  0
 27 28  1  0
  2  3  1  0
  3  6  2  0
  1  2  2  0
 10 13  1  0
 13 14  1  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
 19 27  1  0
M  END

><pIC50 value against TTDC00077>
6.1001794975729

><pIC50 value against TTDC00178>
5.85949195696182

$$$$

          11280715262D 1   1.00000     0.00000     0

 42 50  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 12 21  1  1     0  0
 22 13  1  0     0  0
 23 19  2  0     0  0
 24 21  1  0     0  0
 10 25  1  1     0  0
  1 26  1  6     0  0
 27 15  1  0     0  0
 28 14  1  0     0  0
 29 17  1  0     0  0
 30 18  1  0     0  0
 31 21  1  0     0  0
 32 24  2  0     0  0
 33 24  1  0     0  0
 34 25  1  0     0  0
 35 36  1  0     0  0
 36 27  2  0     0  0
 37 28  2  0     0  0
 38 37  1  0     0  0
 39 33  2  0     0  0
 40 32  1  0     0  0
 41 39  1  0     0  0
  6 42  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 38 29  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 40 41  2  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6.20065945054642

><pIC50 value against TTDC00178>
6.20065945054642

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
    5.4527  -24.5458    0.0000 C   0  0
    5.4516  -25.3732    0.0000 C   0  0
    6.1664  -25.7860    0.0000 N   0  0
    6.8828  -25.3727    0.0000 C   0  0
    6.8800  -24.5422    0.0000 C   0  0
    6.1646  -24.1330    0.0000 C   0  0
    7.5980  -25.7841    0.0000 C   0  0
    8.3118  -25.3704    0.0000 C   0  0
    9.0269  -25.7818    0.0000 C   0  0
    9.0235  -26.6053    0.0000 C   0  0
    9.7378  -27.0166    0.0000 N   0  0
   10.4526  -26.6029    0.0000 C   0  0
   10.4486  -25.7736    0.0000 C   0  0
    9.7338  -25.3660    0.0000 C   0  0
   11.1566  -25.3558    0.0000 C   0  0
   11.8690  -24.9397    0.0000 N   0  0
    9.7282  -24.5411    0.0000 N   0  0
   10.4399  -24.1238    0.0000 C   0  0
   11.1530  -24.5350    0.0000 C   0  0
   11.8642  -24.1184    0.0000 C   0  0
   10.4286  -23.3040    0.0000 C   0  0
    9.7091  -22.9003    0.0000 C   0  0
   11.3046  -22.0703    0.0000 C   0  0
   11.1368  -22.8851    0.0000 C   0  0
   11.8609  -23.2958    0.0000 C   0  0
   12.4745  -22.7328    0.0000 N   0  0
   12.1275  -21.9760    0.0000 C   0  0
    4.7382  -24.1335    0.0000 C   0  0
    4.7380  -23.3085    0.0000 N   0  0
    5.4560  -22.8913    0.0000 C   0  0
    5.4577  -22.0699    0.0000 C   0  0
    4.7450  -21.6537    0.0000 N   0  0
    4.0288  -22.0652    0.0000 C   0  0
    4.0254  -22.8928    0.0000 C   0  0
    4.7479  -20.8287    0.0000 C   0  0
    5.4639  -20.4188    0.0000 C   0  0
    5.4668  -19.5938    0.0000 O   0  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
 20 25  2  0
  9 10  2  0
 24 21  2  0
 21 18  1  0
  2  3  1  0
 21 22  1  0
 24 25  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
  1  2  2  0
  1 28  1  0
 13 14  2  0
 28 29  1  0
 29 30  1  0
 14  9  1  0
  4  7  1  0
  3  4  2  0
 15 16  3  0
 13 15  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7  8  2  0
 32 35  1  0
 14 17  1  0
 35 36  1  0
 36 37  1  0
M  END

><pIC50 value against TTDC00077>
6.88605664769316

><pIC50 value against TTDC00178>
8.20760831050175

$$$$

  SciTegic01161211232D

 34 37  0  0  0  0            999 V2000
    4.1542   -1.1042    0.0000 C   0  0
    4.6417   -1.7792    0.0000 C   0  0
    4.1625   -2.4542    0.0000 N   0  0
    4.7042   -0.4000    0.0000 C   0  0
    4.4542    0.3875    0.0000 C   0  0
    3.3667   -1.3667    0.0000 C   0  0
    5.1167    0.8750    0.0000 N   0  0
    3.3667   -2.2000    0.0000 C   0  0
    5.3792   -1.7500    0.0000 C   0  0
    5.7875    0.3875    0.0000 C   0  0
    5.5292   -0.4000    0.0000 C   0  0
    3.8417   -6.0292    0.0000 C   0  0
    4.6500   -6.2000    0.0000 N   0  0
    5.8292   -1.0667    0.0000 C   0  0
    3.6667    0.6458    0.0000 O   0  0
    6.6417   -1.1125    0.0000 C   0  0
    5.7542   -2.4792    0.0000 C   0  0
    6.5750    0.6458    0.0000 O   0  0
    6.3542   -6.3292    0.0000 Br  0  0
    4.4167   -3.2375    0.0000 C   0  0
    3.5792   -5.2500    0.0000 S   0  0
    6.5667   -2.5167    0.0000 C   0  0
    7.0042   -1.8417    0.0000 C   0  0
    3.2917   -6.6500    0.0000 N   0  0
    2.6500   -0.9542    0.0000 C   0  0
    2.6500   -2.6125    0.0000 C   0  0
    3.8750   -3.8500    0.0000 C   0  0
    4.1292   -4.6292    0.0000 C   0  0
    7.0917   -0.4167    0.0000 C   0  0
    7.8375   -1.8792    0.0000 C   0  0
    1.9375   -1.3667    0.0000 C   0  0
    1.9375   -2.2000    0.0000 C   0  0
    7.9125   -0.4542    0.0000 C   0  0
    8.2792   -1.1875    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  1  1  0
  5  4  1  0
  6  1  1  0
  7  5  1  0
  8  6  1  0
  9  2  1  0
 10 11  1  0
 11  4  2  0
 12 21  1  0
 13 12  2  0
 14  9  1  0
 15  5  2  0
 16 14  2  0
 17  9  2  0
 18 10  2  0
 20  3  1  0
 21 28  1  0
 22 17  1  0
 23 22  2  0
 24 12  1  0
 25  6  2  0
 26  8  2  0
 27 20  1  0
 28 27  1  0
 29 16  1  0
 30 23  1  0
 31 25  1  0
 32 31  2  0
 33 29  2  0
 34 30  2  0
  3  8  1  0
  7 10  1  0
 26 32  1  0
 16 23  1  0
 33 34  1  0
M  END

><pIC50 value against TTDC00077>
8

><pIC50 value against TTDC00178>
8

$$$$

  SciTegic01161211242D

 29 32  0  0  0  0            999 V2000
   14.0299  -14.0622    0.0000 C   0  0
   14.0277  -14.8928    0.0000 C   0  0
   14.7420  -15.3041    0.0000 N   0  0
   15.4568  -14.8904    0.0000 C   0  0
   15.4528  -14.0611    0.0000 C   0  0
   14.7380  -13.6535    0.0000 C   0  0
   14.7318  -12.8234    0.0000 N   0  0
   15.4380  -12.4003    0.0000 C   0  0
   16.1576  -12.8050    0.0000 C   0  0
   16.8648  -12.3816    0.0000 C   0  0
   15.4215  -11.5809    0.0000 C   0  0
   16.2846  -10.3398    0.0000 C   0  0
   16.1258  -11.1552    0.0000 C   0  0
   16.8533  -11.5576    0.0000 C   0  0
   17.4600  -10.9888    0.0000 N   0  0
   17.1053  -10.2368    0.0000 C   0  0
   16.1652  -13.6450    0.0000 C   0  0
   16.8732  -13.2272    0.0000 N   0  0
   13.3161  -13.6486    0.0000 C   0  0
   12.6010  -14.0601    0.0000 C   0  0
   11.8871  -13.6466    0.0000 C   0  0
   11.8907  -12.8212    0.0000 C   0  0
   11.1777  -12.4078    0.0000 C   0  0
   10.4616  -12.8193    0.0000 C   0  0
   10.4631  -13.6486    0.0000 C   0  0
   11.1767  -14.0583    0.0000 C   0  0
   14.6989  -11.1828    0.0000 C   0  0
   12.6065  -12.4110    0.0000 O   0  0
   13.3197  -12.8257    0.0000 C   0  0
  6  7  1  0
  3  4  2  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
  7  8  1  0
  5 17  1  0
 17 18  3  0
  8  9  2  0
  1 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
 10 14  2  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 13 11  2  0
 23 24  2  0
 11  8  1  0
 24 25  1  0
 13 14  1  0
 25 26  2  0
 26 21  1  0
  5  6  2  0
 11 27  1  0
  6  1  1  0
 22 28  1  0
  1  2  2  0
 28 29  1  0
M  END

><pIC50 value against TTDC00077>
6.95860731484177

><pIC50 value against TTDC00178>
8.08618614761628

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
    5.9194  -16.2625    0.0000 C   0  0
    5.9182  -17.0898    0.0000 C   0  0
    6.6331  -17.5027    0.0000 C   0  0
    7.3495  -17.0894    0.0000 C   0  0
    7.3466  -16.2588    0.0000 C   0  0
    6.6313  -15.8497    0.0000 C   0  0
    8.0646  -17.5007    0.0000 C   0  0
    8.7784  -17.0871    0.0000 C   0  0
    9.4936  -17.4985    0.0000 C   0  0
    9.4902  -18.3219    0.0000 C   0  0
   10.2045  -18.7332    0.0000 N   0  0
   10.9193  -18.3195    0.0000 C   0  0
   10.9153  -17.4903    0.0000 C   0  0
   10.2005  -17.0827    0.0000 C   0  0
   11.6233  -17.0725    0.0000 C   0  0
   12.3357  -16.6563    0.0000 N   0  0
   10.1949  -16.2577    0.0000 N   0  0
   10.9066  -15.8404    0.0000 C   0  0
   11.6196  -16.2517    0.0000 C   0  0
   12.3308  -15.8351    0.0000 C   0  0
   10.8952  -15.0207    0.0000 C   0  0
   10.1758  -14.6170    0.0000 C   0  0
   11.7713  -13.7870    0.0000 C   0  0
   11.6034  -14.6017    0.0000 C   0  0
   12.3276  -15.0125    0.0000 C   0  0
   12.9412  -14.4494    0.0000 N   0  0
   12.5941  -13.6926    0.0000 C   0  0
    5.2048  -15.8501    0.0000 C   0  0
    5.2046  -15.0251    0.0000 N   0  0
    5.9226  -14.6080    0.0000 C   0  0
    5.9244  -13.7866    0.0000 C   0  0
    5.2117  -13.3704    0.0000 C   0  0
    4.4955  -13.7818    0.0000 C   0  0
    4.4920  -14.6095    0.0000 C   0  0
  7  8  2  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
 20 25  2  0
  9 10  2  0
 24 21  2  0
 21 18  1  0
  2  3  1  0
 21 22  1  0
 24 25  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
  1  2  2  0
  1 28  1  0
 13 14  2  0
 28 29  1  0
 29 30  1  0
 14  9  1  0
  4  7  1  0
  3  4  2  0
 15 16  3  0
 13 15  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END

><pIC50 value against TTDC00077>
7.29242982390206

><pIC50 value against TTDC00178>
8.38721614328026

$$$$

  CDK    9/16/09,9:48

 30 34  0  0  0  0  0  0  0  0999 V2000
    1.0308   -5.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380   -6.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565   -7.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683   -6.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -5.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679   -5.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244   -4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125   -5.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278   -7.0609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355   -7.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -9.5364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -9.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546   -8.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -9.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763   -8.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -8.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -8.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -9.3953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -7.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687   -7.4457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656   -8.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872   -8.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116   -8.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144   -8.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333   -8.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0912   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3746  -10.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694   -9.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 15 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  3  0  0  0  0 
  5  6  2  0  0  0  0 
 19 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 17  2  0  0  0  0 
  2  3  1  0  0  0  0 
 16 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 26  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7

><pIC50 value against TTDC00178>
7.65757731917779

$$$$

  CDK    6/4/10,11:41

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.3027   -7.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -8.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -8.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -8.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -7.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311   -7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468   -6.9567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107   -6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875   -6.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -7.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -8.7476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -9.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288   -9.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298  -10.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151  -11.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021  -10.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995   -9.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -9.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294   -9.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -9.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577   -9.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -9.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867   -9.9776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7035   -9.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   -9.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193  -10.7969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088  -11.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895  -10.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1377  -11.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 23 28  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.36653154442041

><pIC50 value against TTDC00178>
7.50863830616573

$$$$

          11280715092D 1   1.00000     0.00000     0

 66 73  0     1  0            999 V2000
    5.0417   -1.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5042   -2.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0625   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5000   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -1.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8542   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2250   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -6.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8667   -2.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0375   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0375   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792    0.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0500   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0250   -4.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417    0.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6500   -1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1042   -7.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2792   -7.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4542   -0.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0542    1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0417   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6292   -7.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -7.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1417   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4750    1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5667   -5.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8500   -3.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7917   -5.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5667   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1750   -0.3125    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  8  1  0     0  0
  5  3  1  0     0  0
  6 12  2  0     0  0
  7  2  1  0     0  0
  8 18  1  0     0  0
  9 15  1  0     0  0
 10 16  1  0     0  0
 11  1  1  0     0  0
 12 29  1  0     0  0
 13  1  1  0     0  0
 14  2  1  0     0  0
 15 14  1  0     0  0
 16 13  1  0     0  0
 17  7  1  0     0  0
 18 17  1  0     0  0
 19  6  1  0     0  0
 20  3  2  0     0  0
 21  5  1  0     0  0
 22  4  2  0     0  0
 23 24  1  0     0  0
 24 11  1  0     0  0
 25 40  1  0     0  0
 26 21  2  0     0  0
 27 41  2  0     0  0
 28 39  2  0     0  0
 29 36  1  0     0  0
 11 30  1  6     0  0
 31 30  1  0     0  0
 32  9  1  0     0  0
 33 10  2  0     0  0
 34  8  2  0     0  0
 35 12  1  0     0  0
 36 23  1  0     0  0
 37 31  1  0     0  0
 38 44  2  0     0  0
 39 33  1  0     0  0
 40 35  2  0     0  0
 41 34  1  0     0  0
 42 32  2  0     0  0
 43 45  2  0     0  0
 44 46  1  0     0  0
 45 37  1  0     0  0
 46 37  2  0     0  0
 47 16  2  0     0  0
 48 15  2  0     0  0
 49 18  2  0     0  0
 50 29  2  0     0  0
 51 31  2  0     0  0
 52 21  1  0     0  0
 53 22  1  0     0  0
 54 19  1  0     0  0
 55 20  1  0     0  0
 56 28  1  0     0  0
 57 26  1  0     0  0
 58 25  1  0     0  0
 59 27  1  0     0  0
 60 38  1  0     0  0
 61 39  1  0     0  0
 62 41  1  0     0  0
 63 42  1  0     0  0
 64 40  1  0     0  0
 65 43  1  0     0  0
 66 44  1  0     0  0
 23  7  1  0     0  0
  9  5  2  0     0  0
 28 20  1  0     0  0
 38 43  1  0     0  0
 26 42  1  0     0  0
  6  4  1  0     0  0
 27 22  1  0     0  0
 19 25  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.52287874528034

><pIC50 value against TTDC00178>
5.52287874528034

$$$$

          11290713132D 1   1.00000     0.00000     0

 26 31  0     0  0            999 V2000
    8.7493   -6.0899    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6124   -6.0899    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9035   -5.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5028   -5.2843    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6454   -7.4344    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2544   -6.7538    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0169   -8.0629    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4419   -7.8966    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3934   -7.0425    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6082   -6.6722    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8840   -7.1666    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9455   -8.0427    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7339   -8.4121    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7039   -5.0740    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6844   -5.0011    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0215   -6.7237    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6130   -7.4344    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0220   -8.1395    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8411   -8.1401    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8389   -6.7182    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2463   -7.4285    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0632   -7.4298    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4737   -6.7217    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0614   -6.0107    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2458   -6.0127    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2106   -4.8604    0.0000 N   0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  3 14  2  0     0  0
  1  6  2  0     0  0
  4 15  2  0     0  0
 16 17  1  0     0  0
  5 17  2  0     0  0
 16  2  2  0     0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
 16 20  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 21  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  2  0     0  0
  6  9  1  0     0  0
 23 24  1  0     0  0
  8  7  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  7  5  1  0     0  0
  3 26  1  0     0  0
 26  4  1  0     0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  26
M  SBL   1  2  30  31
M  SMT   1 N
M  END

><pIC50 value against TTDC00077>
7.08092190762393

><pIC50 value against TTDC00178>
7.08092190762393

$$$$

  CDK    6/4/10,11:41

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.9944  -22.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9932  -23.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7081  -23.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4245  -23.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7063  -21.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4228  -22.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0385  -21.8192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7024  -21.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8791  -21.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2798  -21.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2785  -23.6101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2778  -24.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5629  -24.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5619  -25.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2766  -26.0836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9937  -25.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9912  -24.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7078  -24.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4211  -24.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8492  -24.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1339  -24.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4202  -24.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7050  -24.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9913  -24.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9056  -23.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0989  -23.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6851  -24.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2360  -24.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7648  -22.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 29  1  6  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.92081875395237

><pIC50 value against TTDC00178>
7.61978875828839

$$$$

          11280715092D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    0.4875    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    3.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1625    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    3.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4542    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    1.4750    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.9583    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    2.6083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458    3.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3375    2.0458    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5375    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  4  2  0     0  0
 11  8  1  0     0  0
 12  7  2  0     0  0
 13 12  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 17  1  0     0  0
 17 15  2  0     0  0
 18 14  1  0     0  0
 19 16  1  0     0  0
 20 19  1  0     0  0
  5  2  1  0     0  0
 13 11  2  0     0  0
 18 16  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6.15490195998574

><pIC50 value against TTDC00178>
6.15490195998574

$$$$

          08180812492D 1   1.00000     0.00000     0

 25 28  0     1  0            999 V2000
    8.7894   -1.8860    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0725   -2.2943    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4228   -3.0315    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2679   -3.0599    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5659   -2.1372    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0765    0.1583    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7887    0.5751    0.0000 C   0  0  2  0  0  0           0  0  0
    9.5008    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5561   -0.8176    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9190   -0.8146    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9267    0.1523    0.0000 C   0  0  2  0  0  0           0  0  0
   10.2132    0.5702    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0794   -0.6655    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3720   -1.0748    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3727   -1.8938    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7887   -1.0752    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0413   -1.4743    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6442    0.5598    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7887    1.4003    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5033    1.8128    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0740    1.8128    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3600    0.5676    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3558    0.1421    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9100   -0.4251    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9703   -3.7214    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 16 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
 15  2  1  0     0  0
 16  1  1  0     0  0
  8  7  1  0     0  0
  2  3  1  0     0  0
  5 17  1  0     0  0
 17  9  2  0     0  0
  9 16  1  0     0  0
  3  4  2  0     0  0
 11 18  1  6     0  0
  4  5  1  0     0  0
  7 19  1  1     0  0
  5  1  1  0     0  0
 19 20  1  0     0  0
  6 13  1  0     0  0
 19 21  1  0     0  0
  8 12  1  0     0  0
  6 22  1  0     0  0
  9 10  1  0     0  0
 18 23  1  0     0  0
 10 11  1  0     0  0
  8 24  2  0     0  0
 11 12  1  0     0  0
  3 25  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.89279003035213

><pIC50 value against TTDC00178>
6.82681373158773

$$$$

  SciTegic01161211222D

 34 37  0  0  0  0            999 V2000
    4.6167   -0.4000    0.0000 C   0  0
    5.4417   -0.4000    0.0000 C   0  0
    4.0625   -1.1042    0.0000 C   0  0
    4.3625    0.3875    0.0000 C   0  0
    5.6917    0.3875    0.0000 C   0  0
    5.0292    0.8750    0.0000 N   0  0
    4.5542   -1.7792    0.0000 C   0  0
    4.0667   -2.4542    0.0000 N   0  0
    5.9250   -1.0667    0.0000 C   0  0
    3.2750   -1.3667    0.0000 C   0  0
    3.2792   -2.2000    0.0000 C   0  0
    3.7542   -6.0292    0.0000 C   0  0
    4.5542   -6.2000    0.0000 N   0  0
    6.7375   -1.1125    0.0000 C   0  0
    6.4792    0.6458    0.0000 O   0  0
    3.5792    0.6458    0.0000 O   0  0
    7.6375   -6.6750    0.0000 Br  0  0
    3.4917   -5.2500    0.0000 S   0  0
    7.1042   -1.8417    0.0000 C   0  0
    3.2042   -6.6500    0.0000 N   0  0
    4.3292   -3.2375    0.0000 C   0  0
    5.4750   -1.7500    0.0000 C   0  0
    2.5542   -0.9542    0.0000 C   0  0
    3.7792   -3.8500    0.0000 C   0  0
    2.5542   -2.6125    0.0000 C   0  0
    7.1875   -0.4167    0.0000 C   0  0
    5.8500   -2.4792    0.0000 C   0  0
    4.0417   -4.6292    0.0000 C   0  0
    6.6625   -2.5167    0.0000 C   0  0
    7.9292   -1.8792    0.0000 C   0  0
    1.8417   -1.3667    0.0000 C   0  0
    1.8417   -2.2000    0.0000 C   0  0
    8.0042   -0.4542    0.0000 C   0  0
    8.3792   -1.1875    0.0000 C   0  0
  2  1  2  0
  3  1  1  0
  4  1  1  0
  5  2  1  0
  6  4  1  0
  7  3  2  0
  8  7  1  0
  9  2  1  0
 10  3  1  0
 11 10  1  0
 12 18  1  0
 13 12  2  0
 14  9  2  0
 15  5  2  0
 16  4  2  0
 18 28  1  0
 19 14  1  0
 20 12  1  0
 21  8  1  0
 22  9  1  0
 23 10  2  0
 24 21  1  0
 25 11  2  0
 26 14  1  0
 27 22  2  0
 28 24  1  0
 29 27  1  0
 30 19  1  0
 31 23  1  0
 32 31  2  0
 33 26  2  0
 34 33  1  0
  6  5  1  0
  8 11  1  0
 32 25  1  0
 19 29  2  0
 34 30  2  0
M  END

><pIC50 value against TTDC00077>
8

><pIC50 value against TTDC00178>
8

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
   -4.7889   -2.0268    0.0000 N   0  0
   -5.5080   -2.4265    0.0000 C   0  0
   -5.5239   -3.2478    0.0000 C   0  0
   -4.8184   -3.6762    0.0000 O   0  0
   -4.0952   -3.2771    0.0000 C   0  0
   -4.0778   -2.4500    0.0000 C   0  0
   -4.0723    0.0375    0.0000 C   0  0
   -4.0734   -0.7898    0.0000 C   0  0
   -3.3586   -1.2027    0.0000 N   0  0
   -2.6422   -0.7894    0.0000 C   0  0
   -2.6450    0.0412    0.0000 C   0  0
   -3.3604    0.4503    0.0000 C   0  0
   -1.9270   -1.2007    0.0000 C   0  0
   -1.2132   -0.7871    0.0000 C   0  0
   -0.4981   -1.1985    0.0000 C   0  0
   -0.5015   -2.0219    0.0000 C   0  0
    0.2128   -2.4332    0.0000 N   0  0
    0.9276   -2.0195    0.0000 C   0  0
    0.9236   -1.1903    0.0000 C   0  0
    0.2088   -0.7827    0.0000 C   0  0
    1.6316   -0.7725    0.0000 C   0  0
    2.3440   -0.3563    0.0000 N   0  0
    0.2032    0.0423    0.0000 N   0  0
    0.9149    0.4596    0.0000 C   0  0
    1.6280    0.0483    0.0000 C   0  0
    2.3392    0.4649    0.0000 C   0  0
    0.9036    1.2793    0.0000 C   0  0
    0.1841    1.6830    0.0000 C   0  0
    1.7796    2.5130    0.0000 C   0  0
    1.6118    1.6983    0.0000 C   0  0
    2.3359    1.2875    0.0000 C   0  0
    2.9495    1.8506    0.0000 N   0  0
    2.6025    2.6074    0.0000 C   0  0
   -4.7882   -1.2018    0.0000 C   0  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
  2  3  1  0
 18 19  1  0
  9 10  2  0
 19 20  2  0
 20 15  1  0
  3  4  1  0
 10 11  1  0
 21 22  3  0
 19 21  1  0
  4  5  1  0
 20 23  1  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
 26 31  2  0
 10 13  1  0
 30 27  2  0
 27 24  1  0
  1  2  1  0
 27 28  1  0
 30 31  1  0
 13 14  2  0
 14 15  1  0
  7  8  2  0
 15 16  2  0
 29 30  1  0
 31 32  1  0
 32 33  1  0
 33 29  2  0
  1  6  1  0
  8 34  1  0
 34  1  1  0
M  END

><pIC50 value against TTDC00077>
7.21467016498923

><pIC50 value against TTDC00178>
8.82390874094432

$$$$

  SciTegic01161211242D

 27 30  0  0  0  0            999 V2000
    9.5034  -12.1382    0.0000 C   0  0
    9.5033  -12.9645    0.0000 C   0  0
   10.2177  -13.3758    0.0000 N   0  0
   10.9325  -12.9621    0.0000 C   0  0
   10.9285  -12.1327    0.0000 C   0  0
   10.2137  -11.7251    0.0000 C   0  0
   10.2101  -10.9001    0.0000 N   0  0
   10.9241  -10.4868    0.0000 C   0  0
   11.6377  -10.9022    0.0000 C   0  0
   12.3512  -10.4896    0.0000 C   0  0
   10.9201   -9.6671    0.0000 C   0  0
   11.8019   -8.4392    0.0000 C   0  0
   11.6308   -9.2521    0.0000 C   0  0
   12.3522   -9.6655    0.0000 C   0  0
   12.9675   -9.1058    0.0000 N   0  0
   12.6241   -8.3484    0.0000 C   0  0
   10.2036   -9.2582    0.0000 C   0  0
   11.6410  -11.7166    0.0000 C   0  0
   12.3490  -11.2987    0.0000 N   0  0
    8.7883  -11.7269    0.0000 C   0  0
    8.0718  -12.1346    0.0000 C   0  0
    8.0646  -12.9630    0.0000 C   0  0
    7.3505  -13.3715    0.0000 C   0  0
    7.3499  -14.1956    0.0000 C   0  0
    8.0648  -14.6092    0.0000 C   0  0
    8.7818  -14.1924    0.0000 C   0  0
    8.7788  -13.3695    0.0000 C   0  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
  7  8  1  0
 11 17  1  0
  5 18  1  0
  8  9  2  0
 18 19  3  0
  4  5  1  0
  1 20  1  0
  9 10  1  0
 20 21  2  0
 10 14  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 13 11  2  0
 23 24  1  0
 11  8  1  0
 24 25  2  0
 13 14  1  0
 25 26  1  0
  5  6  2  0
 26 27  2  0
 27 22  1  0
M  END

><pIC50 value against TTDC00077>
6.45593195564972

><pIC50 value against TTDC00178>
7.10237290870956

$$$$

          08180812472D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    5.3124  -26.9497    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0294  -26.5361    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0265  -25.7048    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3106  -25.2954    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5970  -26.5365    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5983  -25.7115    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8140  -25.4554    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3280  -26.1221    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8120  -26.7902    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5056  -26.1233    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0945  -25.4060    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2696  -25.4044    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8549  -26.1195    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2711  -26.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0947  -26.8355    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7401  -25.2893    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4519  -24.8703    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3068  -24.4697    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5898  -24.0601    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5874  -23.2364    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1637  -24.0731    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8804  -24.4788    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1572  -23.2431    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8700  -22.8278    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6952  -22.0217    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8744  -21.9386    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5421  -22.6935    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8582  -24.6887    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0325  -24.6871    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3745  -23.9678    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1966  -23.9642    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6146  -24.6767    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2044  -25.3943    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3761  -25.3995    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4403  -24.6719    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 16 17  3  0     0  0
  7  8  2  0     0  0
  4 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
 20 24  1  0     0  0
  4  6  1  0     0  0
 23 21  1  0     0  0
  5  6  2  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
 23 24  2  0     0  0
 10 11  2  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
  5  1  1  0     0  0
 12 13  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
  2  3  1  0     0  0
 12 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  8 10  1  0     0  0
  3  4  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  3 16  1  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDC00077>
7.03151705144607

><pIC50 value against TTDC00178>
7

$$$$

  SciTegic01161211252D

 38 42  0  0  0  0            999 V2000
   11.9652   -5.5758    0.0000 C   0  0
   11.9652   -6.4031    0.0000 C   0  0
   12.6777   -6.8098    0.0000 C   0  0
   13.3901   -6.4031    0.0000 C   0  0
   13.3901   -5.5758    0.0000 C   0  0
   12.6777   -5.1600    0.0000 C   0  0
   14.1092   -6.8155    0.0000 C   0  0
   14.8250   -6.4054    0.0000 C   0  0
   15.5394   -6.8178    0.0000 C   0  0
   15.5349   -7.6428    0.0000 C   0  0
   16.2484   -8.0598    0.0000 N   0  0
   16.9653   -7.6450    0.0000 C   0  0
   16.9683   -6.8130    0.0000 C   0  0
   16.2495   -6.4047    0.0000 C   0  0
   16.2464   -5.5776    0.0000 N   0  0
   16.9646   -5.1635    0.0000 C   0  0
   17.6780   -5.5731    0.0000 C   0  0
   18.3911   -5.1598    0.0000 C   0  0
   16.9565   -4.3390    0.0000 C   0  0
   17.6662   -3.9185    0.0000 C   0  0
   18.3860   -4.3317    0.0000 C   0  0
   19.0025   -3.7712    0.0000 N   0  0
   18.6564   -3.0171    0.0000 C   0  0
   17.8366   -3.1076    0.0000 C   0  0
   16.2376   -3.9295    0.0000 C   0  0
   11.2508   -6.8155    0.0000 S   0  0
   10.5303   -6.4054    0.0000 N   0  0
   10.8272   -7.5320    0.0000 O   0  0
   11.8327   -7.3994    0.0000 O   0  0
   10.5315   -5.5746    0.0000 C   0  0
    9.8202   -5.1645    0.0000 C   0  0
    9.1031   -5.5731    0.0000 N   0  0
    9.1022   -6.4013    0.0000 C   0  0
    9.8185   -6.8165    0.0000 C   0  0
    8.3890   -5.1599    0.0000 C   0  0
   14.8182   -8.0560    0.0000 C   0  0
   17.6825   -6.4001    0.0000 C   0  0
   18.4014   -6.8146    0.0000 N   0  0
 17 18  1  0
 18 21  2  0
  8  9  1  0
 20 19  2  0
 19 16  1  0
 20 21  1  0
  2  3  2  0
  9 10  2  0
  3  4  1  0
 10 11  1  0
  4  5  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  2  0
 19 25  1  0
  5  6  1  0
  2 26  1  0
 12 13  1  0
 26 27  1  0
 26 28  2  0
 13 14  2  0
 26 29  2  0
 27 30  1  0
 14  9  1  0
  4  7  1  0
 14 15  1  0
  1  2  1  0
 27 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 15 16  1  0
 32 35  1  0
  7  8  2  0
 10 36  1  0
 16 17  2  0
  1  6  2  0
 13 37  1  0
 37 38  3  0
M  END

><pIC50 value against TTDC00077>
7.18708664335714

><pIC50 value against TTDC00178>
9.35654732351381

$$$$

  SciTegic01161211242D

 29 32  0  0  0  0            999 V2000
    5.7486    0.1792    0.0000 C   0  0
    5.7474   -0.6482    0.0000 C   0  0
    6.4622   -1.0610    0.0000 N   0  0
    7.1787   -0.6477    0.0000 C   0  0
    7.1758    0.1828    0.0000 C   0  0
    6.4604    0.5920    0.0000 C   0  0
    6.4579    1.4169    0.0000 N   0  0
    7.1819    1.8123    0.0000 C   0  0
    7.8842    1.3807    0.0000 C   0  0
    8.6077    1.7755    0.0000 C   0  0
    7.1976    2.6332    0.0000 C   0  0
    7.9160    3.0301    0.0000 C   0  0
    8.6239    2.6030    0.0000 C   0  0
    9.2489    3.1442    0.0000 N   0  0
    8.9272    3.9059    0.0000 C   0  0
    8.1035    3.8353    0.0000 C   0  0
    7.8865    0.5992    0.0000 C   0  0
    8.5994    1.0144    0.0000 N   0  0
    6.4910    3.0591    0.0000 C   0  0
    5.0340    0.5915    0.0000 C   0  0
    5.0372    1.4175    0.0000 C   0  0
    4.3235    1.8297    0.0000 C   0  0
    3.6082    1.4170    0.0000 C   0  0
    3.6110    0.5877    0.0000 C   0  0
    4.3253    0.1792    0.0000 C   0  0
    2.8981    0.1725    0.0000 C   0  0
    2.9012   -0.6524    0.0000 N   0  0
    2.1883   -1.0676    0.0000 C   0  0
    3.6172   -1.0623    0.0000 C   0  0
  6  7  1  0
  3  4  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  7  8  1  0
 17 18  3  0
  5 17  1  0
  8  9  2  0
 11 19  1  0
  4  5  1  0
  1 20  1  0
  9 10  1  0
 20 21  2  0
 10 13  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 12 11  2  0
 23 24  1  0
 11  8  1  0
 24 25  2  0
 25 20  1  0
 12 13  1  0
 24 26  1  0
  5  6  2  0
 26 27  1  0
  6  1  1  0
 27 28  1  0
  1  2  2  0
 27 29  1  0
M  END

><pIC50 value against TTDC00077>
7.60205999132796

><pIC50 value against TTDC00178>
8.16115090926274

$$$$

  CDK    6/4/10,11:41

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.9317   -9.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305  -10.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454  -10.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617  -10.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436   -8.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600   -9.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757   -8.7185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -7.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -8.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172   -8.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158  -10.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152  -11.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004  -11.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994  -12.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140  -12.9825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310  -12.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285  -11.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451  -11.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583  -10.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133  -11.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285  -11.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422  -11.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573  -11.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709  -11.3253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632  -10.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728  -10.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903  -10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939  -11.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798  -11.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025  -10.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978   -9.2489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.48148606012211

><pIC50 value against TTDC00178>
8.24412514432751

$$$$

  SciTegic01161211242D

 28 32  0  0  0  0            999 V2000
   -4.6678    0.8594    0.0000 C   0  0
   -4.9359    0.0768    0.0000 C   0  0
   -4.3926   -0.5447    0.0000 C   0  0
   -3.8610    1.0204    0.0000 C   0  0
   -2.4835    0.3919    0.0000 O   0  0
   -3.3159    0.4024    0.0000 C   0  0
   -3.5823   -0.3870    0.0000 C   0  0
   -2.9128   -0.8832    0.0000 C   0  0
   -2.2367   -0.3998    0.0000 C   0  0
   -1.5165   -0.8038    0.0000 C   0  0
   -1.5097   -1.6286    0.0000 C   0  0
   -0.7917   -2.0333    0.0000 N   0  0
   -0.0808   -1.6132    0.0000 C   0  0
   -0.0923   -0.7840    0.0000 C   0  0
   -0.8107   -0.3831    0.0000 C   0  0
    0.6132   -0.3646    0.0000 C   0  0
    1.3217    0.0580    0.0000 N   0  0
   -0.8225    0.4419    0.0000 N   0  0
   -0.1141    0.8644    0.0000 C   0  0
    0.6026    0.4581    0.0000 C   0  0
    1.3106    0.8800    0.0000 C   0  0
   -0.1310    1.6835    0.0000 C   0  0
   -0.8533    2.0820    0.0000 C   0  0
    0.7374    2.9206    0.0000 C   0  0
    0.5739    2.1077    0.0000 C   0  0
    1.2977    1.7017    0.0000 C   0  0
    1.9067    2.2658    0.0000 N   0  0
    1.5573    3.0185    0.0000 C   0  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
 15 10  2  0
 10  9  1  0
  6  4  2  0
  5  6  1  0
 16 17  3  0
 14 16  1  0
  7  8  1  0
 15 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
 21 26  2  0
  6  7  1  0
 25 22  2  0
 22 19  1  0
 10 11  1  0
 22 23  1  0
 25 26  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  7  2  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
M  END

><pIC50 value against TTDC00077>
7.24412514432751

><pIC50 value against TTDC00178>
8.76955107862173

$$$$

          11280715572D 1   1.00000     0.00000     0

268299  0     0  0            999 V2000
   -6.1417  -14.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -6.3667    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6125  -14.7417    0.0000 C   0  0  3  0  0  0           0  0  0
   13.9875   -0.7667    0.0000 C   0  0  3  0  0  0           0  0  0
  -10.6667  -20.3500    0.0000 C   0  0  3  0  0  0           0  0  0
  -11.1542  -21.1667    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.0875  -15.5667    0.0000 C   0  0  3  0  0  0           0  0  0
   13.5250   -1.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4417   -7.1917    0.0000 C   0  0  3  0  0  0           0  0  0
   -6.8542  -14.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3500  -14.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2667   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -7.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1417  -15.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.8542  -13.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5125   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1750   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  -14.9042  -20.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875  -17.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250  -17.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  -10.1542  -23.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.5042  -22.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -9.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  -14.9042  -19.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7625   -1.3125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6917   -6.9167    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.8458  -15.2792    0.0000 C   0  0  3  0  0  0           0  0  0
  -11.9000  -20.8792    0.0000 C   0  0  3  0  0  0           0  0  0
   15.1250   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -8.9500    0.0000 C   0  0  0  0  0  0           0  0  0
  -10.8917  -22.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875  -16.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  -14.2125  -20.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7750   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8250  -17.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.5542  -22.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  -10.0542  -20.1167    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.9875  -14.5250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5417   -6.1542    0.0000 C   0  0  3  0  0  0           0  0  0
   14.6000   -0.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8875   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6583  -15.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9542   -1.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -7.1667    0.0000 O   0  0  0  0  0  0           0  0  0
  -10.6667  -21.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6125  -15.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9792   -1.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6833  -16.1250    0.0000 O   0  0  0  0  0  0           0  0  0
  -11.7375  -21.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625   -7.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9417   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4417    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1417  -13.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  -14.2125  -18.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7250   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4000   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -7.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  -10.2792  -21.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958  -16.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083  -16.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  -10.9542  -22.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  -12.7292  -20.8792    0.0000 O   0  0  0  0  0  0           0  0  0
  -13.4042  -20.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.5167  -14.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.8542  -16.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.5167  -15.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208  -18.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5667   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  -15.6000  -18.9167    0.0000 C   0  0  0  0  0  0           0  0  0
  -15.6000  -20.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9000   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000  -17.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.7667  -23.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125  -10.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.5167  -13.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  -10.0917  -24.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -9.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7625  -14.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8375   -0.2792    0.0000 O   0  0  0  0  0  0           0  0  0
  -10.8292  -19.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1042   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4917  -19.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667  -13.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -6.6667    0.0000 C   0  0  3  0  0  0           0  0  0
   13.4042   -1.0625    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.1958  -15.0375    0.0000 C   0  0  3  0  0  0           0  0  0
  -11.2667  -20.6292    0.0000 C   0  0  3  0  0  0           0  0  0
  -15.6000  -21.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -8.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5625   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  -15.6000  -18.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.5167  -12.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.0917  -22.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500  -10.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  -10.7542  -24.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9042   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458  -17.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6958  -18.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667  -13.1167    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.1042  -18.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5042   -4.7292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1958  -14.5125    0.0000 O   0  0  0  0  0  0           0  0  0
   15.4042   -0.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3375   -6.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -9.2542  -20.1167    0.0000 O   0  0  0  0  0  0           0  0  0
  -13.5167  -19.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1500    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4583  -13.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583  -14.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.5292  -20.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1500   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7792   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208  -15.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1167   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.8917  -21.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4875  -17.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  -14.2125  -21.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  -11.5417  -23.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -9.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667  -14.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1042  -20.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  -14.2125  -18.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1417  -12.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417  -14.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.7167  -20.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8750   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9542   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5667   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083  -16.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.1667  -21.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -7.9667    0.0000 C   0  0  0  0  0  0           0  0  0
  -11.4875  -24.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125  -10.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5042   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  -14.9042  -17.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.8542  -12.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208  -18.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
  -14.9042  -21.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1792   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  -12.9667  -19.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6542   -5.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8958  -14.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7250   -0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5542  -15.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5167  -20.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1792    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1625   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542  -13.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.3125  -19.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3000   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3542    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.3167  -20.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375  -15.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3500   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0708  -14.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  -12.1625  -19.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5292   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3500  -15.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1917   -7.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8417   -7.1167    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9250   -1.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6875  -15.5000    0.0000 O   0  0  0  0  0  0           0  0  0
  -13.4167  -21.2792    0.0000 O   0  0  0  0  0  0           0  0  0
  -11.6167  -22.5750    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5583  -16.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9792   -8.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   -9.7542  -21.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0542   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6917   -5.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   15.7500    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8458  -13.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -8.9167  -19.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7583  -13.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7750   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
  -12.8292  -18.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8542    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2917   -6.1250    0.0000 O   0  0  0  0  0  0           0  0  0
   -8.2167  -14.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3750   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3083  -18.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2792   -5.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3625    0.2583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6458  -18.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -9.3625  -24.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -8.6917  -23.9500    0.0000 O   0  0  0  0  0  0           0  0  0
  -16.3167  -20.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2250  -10.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8792   -9.9875    0.0000 O   0  0  0  0  0  0           0  0  0
  -16.3167  -19.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   -8.2375  -13.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3042   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9542   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7625   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2125   -7.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917   -8.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2917   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -8.3167  -15.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.8417  -16.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167  -11.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -7.3792  -23.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2292   -9.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2917   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -8.2167  -12.1417    0.0000 O   0  0  0  0  0  0           0  0  0
  -16.3167  -17.7292    0.0000 O   0  0  0  0  0  0           0  0  0
  -10.6792  -25.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6208  -19.6875    0.0000 O   0  0  0  0  0  0           0  0  0
  -16.3917  -21.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9792   -5.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3750    1.8458    0.0000 O   0  0  0  0  0  0           0  0  0
   17.2875   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6875  -17.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3083  -20.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7667  -14.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3000   -6.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   19.3792   -0.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5750  -15.8917    0.0000 O   0  0  0  0  0  0           0  0  0
  -14.9042  -16.9500    0.0000 O   0  0  0  0  0  0           0  0  0
   -7.4917  -21.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917   -2.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417  -10.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7542    2.6208    0.0000 O   0  0  0  0  0  0           0  0  0
  -12.1625  -24.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5292   -5.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0833  -19.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1042   -7.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   17.1792   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.8542  -11.3417    0.0000 O   0  0  0  0  0  0           0  0  0
  -14.9042  -22.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.1292  -21.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9417  -15.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   18.5750    0.8708    0.0000 O   0  0  0  0  0  0           0  0  0
   18.5542   -1.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4750   -7.4917    0.0000 O   0  0  0  0  0  0           0  0  0
  2 19  2  0     0  0
  3 18  2  0     0  0
  4 11  1  0     0  0
  5  9  1  0     0  0
  6 10  1  0     0  0
  7 47  1  0     0  0
  8  7  1  0     0  0
  9 36  1  0     0  0
 10 34  1  0     0  0
 11 35  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  2  1  0     0  0
 15  1  1  0     0  0
 16  2  1  0     0  0
 17  3  1  0     0  0
 18124  1  0     0  0
 19122  1  0     0  0
 20  1  2  0     0  0
 21 14  1  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 44  1  0     0  0
 25 24  1  0     0  0
 26 43  1  0     0  0
 27 45  1  0     0  0
 28 27  1  0     0  0
 29 30  1  0     0  0
 30 46  1  0     0  0
 31 39  1  0     0  0
 32 31  1  0     0  0
 33 65  2  0     0  0
 34 53  1  0     0  0
 35 51  1  0     0  0
 36 52  1  0     0  0
 37108  1  0     0  0
 38 68  1  0     0  0
 39 66  1  0     0  0
 40 73  1  0     0  0
 41 72  1  0     0  0
 42 69  1  0     0  0
 43 75  1  0     0  0
 44 67  1  0     0  0
 45 71  1  0     0  0
 46 70  1  0     0  0
 47128  1  0     0  0
 48 99  1  0     0  0
 49 98  1  0     0  0
 50100  1  0     0  0
 51 16  1  0     0  0
 52 15  1  0     0  0
 53 17  1  0     0  0
 54  4  1  0     0  0
 55  7  1  0     0  0
 56  5  1  0     0  0
 57  6  1  0     0  0
 58  9  1  0     0  0
 59  8  1  0     0  0
 60 11  1  0     0  0
 61 10  1  0     0  0
 62 22  2  0     0  0
 63 23  2  0     0  0
 64 21  2  0     0  0
 65129  1  0     0  0
 66 60  1  0     0  0
 67 61  1  0     0  0
 68 57  1  0     0  0
 69 54  1  0     0  0
 70 55  1  0     0  0
 71 58  1  0     0  0
 72 56  1  0     0  0
 73 59  1  0     0  0
 74 37  1  0     0  0
 75 74  1  0     0  0
 76 84  1  0     0  0
 77 12  2  0     0  0
 78 83  1  0     0  0
 79 20  1  0     0  0
 80 19  1  0     0  0
 81 18  1  0     0  0
 82 79  2  0     0  0
 83 81  2  0     0  0
 84 80  2  0     0  0
 85 22  1  0     0  0
 86 27  2  0     0  0
 87 24  2  0     0  0
 88 33  1  0     0  0
 89 26  2  0     0  0
 90 25  2  0     0  0
 91 28  2  0     0  0
 92 30  2  0     0  0
 93 31  2  0     0  0
 94 23  1  0     0  0
 95 21  1  0     0  0
 96 29  2  0     0  0
 97 32  2  0     0  0
 98105  1  0     0  0
 99107  1  0     0  0
100106  1  0     0  0
101 47  1  0     0  0
102182  1  0     0  0
103123  1  0     0  0
104180  1  0     0  0
105 35  1  0     0  0
106 34  1  0     0  0
107 36  1  0     0  0
108101  1  0     0  0
109169  2  0     0  0
110 97  1  0     0  0
111 90  1  0     0  0
112 95  2  0     0  0
113165  1  0     0  0
114 94  2  0     0  0
115160  2  0     0  0
116163  2  0     0  0
117 96  1  0     0  0
118170  2  0     0  0
119 91  1  0     0  0
120167  2  0     0  0
121 85  2  0     0  0
122104  1  0     0  0
123 20  1  0     0  0
124102  1  0     0  0
125 48  1  0     0  0
126 50  1  0     0  0
127 49  1  0     0  0
128135  1  0     0  0
129171  1  0     0  0
130 64  1  0     0  0
131 62  1  0     0  0
132 63  1  0     0  0
133125  1  0     0  0
134127  1  0     0  0
135154  1  0     0  0
136126  1  0     0  0
137 38  2  0     0  0
138 41  2  0     0  0
139 44  2  0     0  0
140 46  2  0     0  0
141 45  2  0     0  0
142 43  2  0     0  0
143 40  2  0     0  0
144 39  2  0     0  0
145 42  2  0     0  0
146175  1  0     0  0
147103  2  0     0  0
148176  1  0     0  0
149 65  1  0     0  0
150 63  1  0     0  0
151 62  1  0     0  0
152 64  1  0     0  0
153133  1  0     0  0
154181  2  0     0  0
155134  1  0     0  0
156136  1  0     0  0
157179  1  0     0  0
158112  1  0     0  0
159138  1  0     0  0
160140  1  0     0  0
161145  1  0     0  0
162143  1  0     0  0
163144  1  0     0  0
164137  1  0     0  0
165149  2  0     0  0
166114  1  0     0  0
167141  1  0     0  0
168121  1  0     0  0
169142  1  0     0  0
170139  1  0     0  0
171190  1  0     0  0
172130  1  0     0  0
173132  1  0     0  0
174131  1  0     0  0
175185  2  0     0  0
176186  2  0     0  0
177147  1  0     0  0
178183  1  0     0  0
179187  2  0     0  0
180153  2  0     0  0
181103  1  0     0  0
182155  2  0     0  0
183156  2  0     0  0
184154  1  0     0  0
185153  1  0     0  0
186155  1  0     0  0
187156  1  0     0  0
188105  1  0     0  0
189107  1  0     0  0
190108  1  0     0  0
191106  1  0     0  0
192 17  2  0     0  0
193 15  2  0     0  0
194 16  2  0     0  0
195 69  2  0     0  0
196 68  2  0     0  0
197 72  2  0     0  0
198 75  2  0     0  0
199 73  2  0     0  0
200 71  2  0     0  0
201 66  2  0     0  0
202 70  2  0     0  0
203 67  2  0     0  0
204134  2  0     0  0
205136  2  0     0  0
206133  2  0     0  0
207135  2  0     0  0
208132  2  0     0  0
209130  2  0     0  0
210129  2  0     0  0
211131  2  0     0  0
212 76  1  0     0  0
213 77  1  0     0  0
214 78  1  0     0  0
215 86  1  0     0  0
216 95  1  0     0  0
217 85  1  0     0  0
218 91  1  0     0  0
219 96  1  0     0  0
220 92  1  0     0  0
221 89  1  0     0  0
222 93  1  0     0  0
223 97  1  0     0  0
224 88  1  0     0  0
225 94  1  0     0  0
226 87  1  0     0  0
227 90  1  0     0  0
228 81  1  0     0  0
229 84  1  0     0  0
230 80  1  0     0  0
231 83  1  0     0  0
232 82  1  0     0  0
233 79  1  0     0  0
234116  1  0     0  0
235115  1  0     0  0
236110  1  0     0  0
237112  1  0     0  0
238114  1  0     0  0
239113  1  0     0  0
240117  1  0     0  0
241120  1  0     0  0
242109  1  0     0  0
243118  1  0     0  0
244121  1  0     0  0
245111  1  0     0  0
246119  1  0     0  0
247147  1  0     0  0
248146  1  0     0  0
249148  1  0     0  0
250157  1  0     0  0
251159  1  0     0  0
252165  1  0     0  0
253160  1  0     0  0
254158  1  0     0  0
255163  1  0     0  0
256168  1  0     0  0
257162  1  0     0  0
258170  1  0     0  0
259167  1  0     0  0
260161  1  0     0  0
261164  1  0     0  0
262166  1  0     0  0
263169  1  0     0  0
264177  1  0     0  0
265175  1  0     0  0
266178  1  0     0  0
267179  1  0     0  0
268176  1  0     0  0
 82 77  1  0     0  0
189173  1  0     0  0
166150  2  0     0  0
184177  2  0     0  0
 48  5  1  0     0  0
 28 41  1  0     0  0
120 86  1  0     0  0
159119  2  0     0  0
  8 37  1  0     0  0
146104  2  0     0  0
 40 29  1  0     0  0
 26 33  1  0     0  0
115 92  1  0     0  0
117162  2  0     0  0
 76 14  2  0     0  0
 88113  2  0     0  0
109 89  1  0     0  0
188172  1  0     0  0
158152  2  0     0  0
 49  4  1  0     0  0
 32 42  1  0     0  0
116 93  1  0     0  0
161110  2  0     0  0
148102  2  0     0  0
 78 13  2  0     0  0
191174  1  0     0  0
168151  2  0     0  0
 50  6  1  0     0  0
 25 38  1  0     0  0
118 87  1  0     0  0
164111  2  0     0  0
157178  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5

><pIC50 value against TTDC00178>
5

$$$$

  SciTegic01161211242D

 34 38  0  0  0  0            999 V2000
    0.7194   -8.0916    0.0000 C   0  0
    0.7182   -8.9190    0.0000 C   0  0
    1.4331   -9.3319    0.0000 N   0  0
    2.1495   -8.9185    0.0000 C   0  0
    2.1466   -8.0880    0.0000 C   0  0
    1.4313   -7.6789    0.0000 C   0  0
    1.4287   -6.8540    0.0000 N   0  0
    2.1527   -6.4585    0.0000 C   0  0
    2.8550   -6.8901    0.0000 C   0  0
    3.5786   -6.4953    0.0000 C   0  0
    2.1684   -5.6377    0.0000 C   0  0
    2.8868   -5.2407    0.0000 C   0  0
    3.5947   -5.6678    0.0000 C   0  0
    4.2197   -5.1266    0.0000 N   0  0
    3.8981   -4.3649    0.0000 C   0  0
    3.0743   -4.4355    0.0000 C   0  0
    2.8573   -7.6716    0.0000 C   0  0
    3.5702   -7.2564    0.0000 N   0  0
    1.4619   -5.2117    0.0000 C   0  0
    0.0048   -7.6793    0.0000 C   0  0
   -0.2469   -6.8943    0.0000 C   0  0
   -1.0720   -6.8957    0.0000 C   0  0
   -1.3256   -7.6808    0.0000 O   0  0
   -0.6573   -8.1645    0.0000 C   0  0
   -1.4877   -6.1832    0.0000 C   0  0
   -2.3127   -6.1864    0.0000 N   0  0
   -2.7282   -5.4673    0.0000 C   0  0
   -3.5496   -5.4686    0.0000 C   0  0
   -3.9632   -6.1829    0.0000 N   0  0
   -3.5491   -6.8975    0.0000 C   0  0
   -2.7215   -6.8979    0.0000 C   0  0
   -4.7882   -6.1830    0.0000 C   0  0
   -5.2008   -5.4686    0.0000 C   0  0
   -5.2006   -6.8975    0.0000 C   0  0
 16 12  1  0
  7  8  1  0
 17 18  3  0
  5 17  1  0
  8  9  2  0
 11 19  1  0
  4  5  1  0
  1 20  1  0
 20 21  1  0
  9 10  1  0
 10 13  2  0
  2  3  1  0
 12 11  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 11  8  1  0
 22 25  1  0
 12 13  1  0
 25 26  1  0
 26 27  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 13 14  1  0
 29 32  1  0
 14 15  1  0
 32 33  1  0
 15 16  2  0
 32 34  1  0
M  END

><pIC50 value against TTDC00077>
7.85387196432176

><pIC50 value against TTDC00178>
8.61978875828839

$$$$

          11280715362D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    2.7167    0.1125    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8000   -0.7125    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5125   -0.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3750   -0.8500    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1292   -1.1875    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6250   -1.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9667    0.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2917   -0.0250    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4792   -2.0292    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0833   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292    0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917    1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3667   -1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8292    2.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4667    1.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0625    2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -2.8250    0.0000 H   0  0  0  0  0  0           0  0  0
    2.8417   -1.6000    0.0000 H   0  0  0  0  0  0           0  0  0
    3.5125   -1.1250    0.0000 H   0  0  0  0  0  0           0  0  0
    0.6167   -0.4167    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  8  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10  6  1  0     0  0
 11  9  1  0     0  0
 12 10  2  0     0  0
 13  5  1  0     0  0
  1 14  1  6     0  0
  7 15  1  1     0  0
 16 13  2  0     0  0
 17 16  1  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 11  2  0     0  0
  4 21  1  6     0  0
 22 18  2  0     0  0
 23 19  2  0     0  0
  3 24  1  0     0  0
  3 25  1  0     0  0
  8 26  1  6     0  0
 27 12  1  0     0  0
 28 16  1  0     0  0
 29 28  1  0     0  0
 30 19  1  0     0  0
 31 18  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 34 32  1  0     0  0
 35 33  1  0     0  0
  9 36  1  1     0  0
  5 37  1  1     0  0
  2 38  1  6     0  0
  6 39  1  6     0  0
  2  3  1  0     0  0
  4  5  1  0     0  0
 17  9  1  0     0  0
 12 11  1  0     0  0
M  END

><pIC50 value against TTDC00077>
9.25963731050576

><pIC50 value against TTDC00178>
9.13667713987954

$$$$

          11280714572D 1   1.00000     0.00000     0

 53 55  0     1  0            999 V2000
    4.7917   -1.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5000   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5042   -0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -0.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3542    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -1.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2167   -1.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0792    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -2.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9375   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042    2.5000    0.0000 C   0  0  1  0  0  0           0  0  0
    6.2167   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    1.2708    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7917    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167    2.9208    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0792    2.5083    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5042    1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0750    0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7917   -0.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7792   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6292   -2.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.9292    0.0333    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3667    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167    3.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -3.6500    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  1  1  0     0  0
  6  7  1  0     0  0
  9  7  1  1     0  0
  8  2  2  0     0  0
  9 13  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
  3 12  1  6     0  0
 13 10  1  0     0  0
 14 19  1  0     0  0
 15  6  1  0     0  0
 16 20  1  0     0  0
 17 10  1  0     0  0
 18  8  1  0     0  0
 19 21  1  1     0  0
 20 24  1  0     0  0
 21 11  2  0     0  0
 22 12  1  0     0  0
 23 16  1  0     0  0
 24 14  1  1     0  0
 16 25  1  1     0  0
 26 19  1  0     0  0
 27  6  2  0     0  0
  1 28  1  1     0  0
 29 18  2  0     0  0
 30 22  2  0     0  0
 31  9  1  0     0  0
 32 15  1  0     0  0
 33 34  1  0     0  0
 34 26  1  0     0  0
 35 25  1  0     0  0
 36 18  1  0     0  0
 37 32  1  0     0  0
 31 38  1  6     0  0
 32 39  1  6     0  0
 40  5  1  0     0  0
 41  5  1  0     0  0
 42 22  1  0     0  0
 43 23  1  0     0  0
 44 23  1  0     0  0
 45 23  1  0     0  0
 46 31  1  0     0  0
 47 36  1  0     0  0
 48 42  1  0     0  0
 49 50  1  0     0  0
 50 52  1  0     0  0
 51 48  1  0     0  0
 52 51  1  0     0  0
 53 49  1  0     0  0
 17  2  1  0     0  0
 33 24  1  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDC00077>
8.20065945054642

><pIC50 value against TTDC00178>
7.61798295742513

$$$$

          11280715372D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    2.1292   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -1.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5917    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4792    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -1.7167    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3875   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    0.5208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1750   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667    2.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3625   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -1.2500    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  2  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14  5  1  0     0  0
 15 12  1  0     0  0
 16 14  3  0     0  0
 17 13  1  0     0  0
 18  6  2  0     0  0
 19  9  2  0     0  0
 20  4  1  0     0  0
 21 10  2  0     0  0
 22 11  2  0     0  0
 23 27  1  0     0  0
 24 20  1  0     0  0
 25 15  1  0     0  0
 26 17  1  0     0  0
 27 24  1  0     0  0
 28 21  1  0     0  0
 29 22  1  0     0  0
 30 25  2  0     0  0
 31 26  2  0     0  0
 10 11  1  0     0  0
 15 17  2  0     0  0
 28 29  2  0     0  0
  9  8  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00077>
8

><pIC50 value against TTDC00178>
8

$$$$

          11280715092D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    0.2292    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    2.8208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9125    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875    2.7958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2208    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625    2.3375    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8292    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875    1.7208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5500    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3250    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10  6  2  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14  9  2  0     0  0
 15 14  1  0     0  0
 16 15  2  0     0  0
 17 15  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
  5  3  1  0     0  0
 12 13  2  0     0  0
 19 20  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6

><pIC50 value against TTDC00178>
6

$$$$

  SciTegic01161211242D

 28 31  0  0  0  0            999 V2000
   10.7722   -8.7699    0.0000 C   0  0
   10.7734   -9.5977    0.0000 C   0  0
   10.0582  -10.0107    0.0000 C   0  0
   10.0600   -8.3571    0.0000 C   0  0
    9.3445   -8.7663    0.0000 C   0  0
    9.3442   -9.5977    0.0000 C   0  0
    8.5534   -9.8544    0.0000 N   0  0
    8.0649   -9.1816    0.0000 C   0  0
    8.5539   -8.5092    0.0000 C   0  0
    8.1489   -7.7905    0.0000 C   0  0
    6.9229   -8.4967    0.0000 C   0  0
    7.3278   -7.7780    0.0000 C   0  0
    8.4195   -7.0099    0.0000 C   0  0
    7.7595   -6.5149    0.0000 N   0  0
    7.0848   -6.9897    0.0000 C   0  0
    9.1285   -6.5900    0.0000 O   0  0
    6.3649   -6.5733    0.0000 O   0  0
    6.0987   -8.5032    0.0000 C   0  0
    5.6939   -9.2212    0.0000 C   0  0
    6.1140   -9.9323    0.0000 C   0  0
    6.9433   -9.9208    0.0000 C   0  0
    7.3443   -9.2023    0.0000 C   0  0
    4.8687   -9.2296    0.0000 O   0  0
    4.4632   -9.9485    0.0000 C   0  0
    3.6380   -9.9569    0.0000 C   0  0
    3.2326  -10.6758    0.0000 N   0  0
    2.4073  -10.6841    0.0000 C   0  0
    3.6525  -11.3862    0.0000 C   0  0
  1  2  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 12  1  0
  5  4  2  0
 13 16  2  0
  6  7  1  0
 15 17  2  0
  7  8  1  0
 11 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
 22 11  1  0
  5  6  1  0
 19 23  1  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
 12 10  2  0
 25 26  1  0
  2  3  1  0
 26 27  1  0
  3  6  2  0
 26 28  1  0
M  END

><pIC50 value against TTDC00077>
7.32790214206428

><pIC50 value against TTDC00178>
7.2839966563652

$$$$

  CDK    9/16/09,9:48

 29 32  0  0  0  0  0  0  0  0999 V2000
   10.4859   -5.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4847   -6.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1990   -6.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9149   -6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -5.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9132   -5.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5284   -5.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1925   -4.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3699   -4.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7719   -5.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7705   -6.9795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7699   -7.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7707   -9.4546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4873   -9.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4848   -8.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0567   -9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0541   -8.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2683   -7.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7851   -8.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2724   -9.2984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1980   -7.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9071   -7.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9608   -8.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5464   -7.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221   -7.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3077   -7.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -8.6399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4879   -8.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734   -7.9298    0.0000 C   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 
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 15 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  3  0  0  0  0 
  5  6  2  0  0  0  0 
 19 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 17  2  0  0  0  0 
 25 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 27 28  1  0  0  0  0 
 16 13  2  0  0  0  0 
 28 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.30102999566398

><pIC50 value against TTDC00178>
7.82390874094432

$$$$

  CDK    6/4/10,11:41

 35 38  0  0  0  0  0  0  0  0999 V2000
   14.5807    2.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5795    1.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2943    0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0107    1.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2925    2.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0090    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6246    2.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2885    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4653    3.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8661    2.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8647    0.9023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8641    0.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1493   -0.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1483   -1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8629   -1.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5800   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5775   -0.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2940    0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0073    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4357    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7204   -0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0068    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2916   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5780    0.0862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5857    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762    1.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1586    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1550    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8692   -0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4465    1.3377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512    2.1626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4452    2.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2761    2.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262    2.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1566    3.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  4  6  1  0  0  0  0 
 31 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 31 34  2  0  0  0  0 
  6  7  1  0  0  0  0 
 32 35  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.61978875828839

><pIC50 value against TTDC00178>
7.65757731917779

$$$$

  CDK    6/4/10,11:41

 31 34  0  0  0  0  0  0  0  0999 V2000
   20.6260  -16.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6249  -17.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3396  -17.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0559  -17.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3378  -16.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0542  -16.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6699  -15.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3338  -15.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5107  -15.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9115  -16.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9101  -17.7003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9094  -18.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1946  -18.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1936  -19.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9082  -20.1736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6254  -19.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6228  -18.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393  -18.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0525  -18.1026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4809  -18.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7658  -18.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0522  -18.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3369  -18.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6233  -18.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9081  -18.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1952  -18.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4822  -18.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4764  -19.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1899  -20.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9091  -19.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7597  -20.1519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
 25 30  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
  3  4  2  0  0  0  0 
 28 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.74472749489669

><pIC50 value against TTDC00178>
8.2839966563652

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
   12.3572  -10.6533    0.0000 C   0  0
   12.3572  -11.4801    0.0000 C   0  0
   13.0694  -11.8867    0.0000 C   0  0
   13.7860  -11.4801    0.0000 C   0  0
   13.7860  -10.6533    0.0000 C   0  0
   13.0694  -10.2375    0.0000 C   0  0
   14.5002  -11.8924    0.0000 C   0  0
   15.2157  -11.4824    0.0000 C   0  0
   15.9298  -11.8946    0.0000 C   0  0
   15.9253  -12.7193    0.0000 C   0  0
   16.6385  -13.1361    0.0000 N   0  0
   17.3596  -12.7214    0.0000 C   0  0
   17.3580  -11.8899    0.0000 C   0  0
   16.6396  -11.4818    0.0000 C   0  0
   16.6365  -10.6549    0.0000 N   0  0
   17.3543  -10.2410    0.0000 C   0  0
   18.0674  -10.6504    0.0000 C   0  0
   18.7802  -10.2373    0.0000 C   0  0
   17.3462   -9.4170    0.0000 C   0  0
   18.0557   -8.9968    0.0000 C   0  0
   18.7751   -9.4097    0.0000 C   0  0
   19.3913   -8.8494    0.0000 N   0  0
   19.0500   -8.0956    0.0000 C   0  0
   18.2259   -8.1861    0.0000 C   0  0
   16.6276   -9.0077    0.0000 C   0  0
   11.6431  -11.8924    0.0000 S   0  0
   10.9276  -11.4824    0.0000 N   0  0
   11.2197  -12.6085    0.0000 O   0  0
   12.2247  -12.4760    0.0000 O   0  0
   10.9287  -10.6520    0.0000 C   0  0
   10.2132  -10.2420    0.0000 C   0  0
    9.4964  -10.6504    0.0000 C   0  0
    9.4955  -11.4784    0.0000 C   0  0
   10.2114  -11.8933    0.0000 C   0  0
   15.2089  -13.1323    0.0000 C   0  0
   18.0719  -11.4771    0.0000 C   0  0
   18.7905  -11.8913    0.0000 N   0  0
  1  6  2  0
 17 18  1  0
 18 21  2  0
  8  9  1  0
 20 19  2  0
 19 16  1  0
 20 21  1  0
  2  3  2  0
  9 10  2  0
  3  4  1  0
 10 11  1  0
  4  5  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  2  0
 19 25  1  0
  5  6  1  0
  2 26  1  0
 12 13  1  0
 26 27  1  0
 26 28  2  0
 13 14  2  0
 26 29  2  0
 27 30  1  0
 14  9  1  0
  4  7  1  0
 14 15  1  0
  1  2  1  0
 27 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 15 16  1  0
 10 35  1  0
  7  8  2  0
 16 17  2  0
 13 36  1  0
 36 37  3  0
M  END

><pIC50 value against TTDC00077>
5.69897000433602

><pIC50 value against TTDC00178>
8.31875876262441

$$$$

  SciTegic01161211242D

 33 37  0  0  0  0            999 V2000
   -0.9181  -22.5875    0.0000 C   0  0
   -0.9193  -23.4148    0.0000 C   0  0
   -0.2044  -23.8277    0.0000 N   0  0
    0.5120  -23.4144    0.0000 C   0  0
    0.5091  -22.5838    0.0000 C   0  0
   -0.2062  -22.1747    0.0000 C   0  0
   -0.2088  -21.3498    0.0000 N   0  0
    0.5152  -20.9543    0.0000 C   0  0
    1.2175  -21.3860    0.0000 C   0  0
    1.9411  -20.9912    0.0000 C   0  0
    0.5309  -20.1335    0.0000 C   0  0
    1.2493  -19.7366    0.0000 C   0  0
    1.9572  -20.1637    0.0000 C   0  0
    2.5822  -19.6224    0.0000 N   0  0
    2.2606  -18.8607    0.0000 C   0  0
    1.4368  -18.9314    0.0000 C   0  0
    1.2198  -22.1674    0.0000 C   0  0
    1.9327  -21.7523    0.0000 N   0  0
   -0.1756  -19.7075    0.0000 C   0  0
   -1.6327  -22.1751    0.0000 C   0  0
   -1.6294  -21.3492    0.0000 C   0  0
   -2.3431  -20.9369    0.0000 N   0  0
   -3.0585  -21.3497    0.0000 C   0  0
   -3.0557  -22.1789    0.0000 C   0  0
   -2.3413  -22.5874    0.0000 C   0  0
   -3.7736  -20.9383    0.0000 C   0  0
   -3.7749  -20.1133    0.0000 N   0  0
   -3.0623  -19.6974    0.0000 C   0  0
   -3.0616  -18.8761    0.0000 C   0  0
   -3.7749  -18.4608    0.0000 N   0  0
   -4.4905  -18.8732    0.0000 C   0  0
   -4.4929  -19.7008    0.0000 C   0  0
   -3.7730  -17.6358    0.0000 C   0  0
 15 16  2  0
 16 12  1  0
  7  8  1  0
 17 18  3  0
  5 17  1  0
  8  9  2  0
 11 19  1  0
  4  5  1  0
  1 20  1  0
  9 10  1  0
 20 21  2  0
 10 13  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 12 11  2  0
 23 24  1  0
 11  8  1  0
 24 25  2  0
 25 20  1  0
 12 13  1  0
 23 26  1  0
  5  6  2  0
 26 27  1  0
 27 28  1  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 13 14  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 14 15  1  0
 30 33  1  0
M  END

><pIC50 value against TTDC00077>
6.60205999132796

><pIC50 value against TTDC00178>
7.42021640338319

$$$$

          11280715082D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   -0.4083    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583    2.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708    3.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2792    2.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    3.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4375    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    3.1958    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.1333    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    2.5708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1917    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667    1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6792   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -0.0125    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  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9  7  2  0     0  0
 10  4  2  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 11  1  0     0  0
 15 14  2  0     0  0
 16 15  1  0     0  0
 17 18  1  0     0  0
 18 11  2  0     0  0
 19 17  2  0     0  0
  5  3  1  0     0  0
 12 13  2  0     0  0
 15 19  1  0     0  0
M  END

><pIC50 value against TTDC00077>
5.00436480540245

><pIC50 value against TTDC00178>
5.00436480540245

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
   14.3927   -1.2924    0.0000 N   0  0
   13.6793   -1.7031    0.0000 C   0  0
   13.6755   -2.5245    0.0000 C   0  0
   14.3872   -2.9425    0.0000 C   0  0
   15.1044   -2.5328    0.0000 C   0  0
   15.1099   -1.7052    0.0000 C   0  0
   14.3945   -0.4674    0.0000 C   0  0
   14.3822   -3.7674    0.0000 N   0  0
   13.6653   -4.1756    0.0000 C   0  0
   15.0942   -4.1842    0.0000 C   0  0
   15.1099   -0.0565    0.0000 C   0  0
   15.1111    0.7709    0.0000 C   0  0
   15.8247   -0.4694    0.0000 N   0  0
   16.5412   -0.0560    0.0000 C   0  0
   16.5383    0.7745    0.0000 C   0  0
   15.8229    1.1836    0.0000 C   0  0
   17.2563   -0.4674    0.0000 C   0  0
   17.9701   -0.0538    0.0000 C   0  0
   18.6852   -0.4652    0.0000 C   0  0
   18.6818   -1.2886    0.0000 C   0  0
   19.3961   -1.6999    0.0000 N   0  0
   20.1109   -1.2862    0.0000 C   0  0
   20.1070   -0.4569    0.0000 C   0  0
   19.3921   -0.0494    0.0000 C   0  0
   20.8150   -0.0391    0.0000 C   0  0
   21.5273    0.3770    0.0000 N   0  0
   19.3866    0.7756    0.0000 N   0  0
   20.0982    1.1929    0.0000 C   0  0
   20.8113    0.7817    0.0000 C   0  0
   21.5225    1.1983    0.0000 C   0  0
   20.0869    2.0126    0.0000 C   0  0
   19.3674    2.4164    0.0000 C   0  0
   20.9629    3.2464    0.0000 C   0  0
   20.7951    2.4316    0.0000 C   0  0
   21.5193    2.0209    0.0000 C   0  0
   22.1328    2.5839    0.0000 N   0  0
   21.7858    3.3407    0.0000 C   0  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  2  0
  7 11  1  0
 22 23  1  0
  4  5  1  0
 23 24  2  0
 24 19  1  0
 12 11  2  0
  5  6  1  0
 25 26  3  0
 23 25  1  0
 11 13  1  0
 24 27  1  0
  1  2  1  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
  7  1  1  0
 29 30  1  0
 30 35  2  0
 14 15  1  0
 34 31  2  0
 31 28  1  0
 31 32  1  0
 34 35  1  0
 15 16  2  0
 16 12  1  0
  4  8  1  0
 14 17  1  0
  1  6  1  0
 33 34  1  0
 35 36  1  0
 36 37  1  0
 37 33  2  0
M  END

><pIC50 value against TTDC00077>
7.74472749489669

><pIC50 value against TTDC00178>
9.07572071393812

$$$$

          11280715262D 1   1.00000     0.00000     0

 39 46  0     1  0            999 V2000
    0.2667   -1.8292    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6167   -1.0875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3208   -1.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0792   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -1.8292    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4458   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1333    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -2.6542    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6958    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -3.0625    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.9208    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4333   -3.8792    0.0000 N   0  3  3  0  0  0           0  0  0
    0.4042    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    2.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0917   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4583   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -1.8292    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 18 21  1  1     0  0
 22 12  1  0     0  0
 23 19  2  0     0  0
 10 24  1  1     0  0
  1 25  1  6     0  0
 26 13  1  0     0  0
 27 14  1  0     0  0
 28 16  1  0     0  0
 29 15  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 21  1  0     0  0
 33 24  1  0     0  0
 34 30  1  0     0  0
 35 36  1  0     0  0
 36 27  2  0     0  0
 37 26  2  0     0  0
 38 37  1  0     0  0
  6 39  1  6     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
  3  5  1  0     0  0
  8 16  1  0     0  0
 38 29  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 35 28  2  0     0  0
M  CHG  1  21   1
M  END

><pIC50 value against TTDC00077>
7.85387196432176

><pIC50 value against TTDC00178>
7.85387196432176

$$$$

  SciTegic01161211242D

 35 40  0  0  0  0            999 V2000
   10.4352   -7.6119    0.0000 C   0  0
   10.1666   -8.3945    0.0000 C   0  0
   10.7104   -9.0155    0.0000 C   0  0
   11.2418   -7.4510    0.0000 C   0  0
   12.6187   -8.0793    0.0000 O   0  0
   11.7867   -8.0688    0.0000 C   0  0
   11.5203   -8.8579    0.0000 C   0  0
   12.1896   -9.3539    0.0000 C   0  0
   12.8655   -8.8707    0.0000 C   0  0
   13.5854   -9.2746    0.0000 C   0  0
   13.5922  -10.0990    0.0000 C   0  0
   14.3099  -10.5036    0.0000 N   0  0
   15.0206  -10.0836    0.0000 C   0  0
   15.0091   -9.2548    0.0000 C   0  0
   14.2908   -8.8540    0.0000 C   0  0
   15.7143   -8.8355    0.0000 C   0  0
   16.4225   -8.4131    0.0000 N   0  0
   14.2790   -8.0293    0.0000 N   0  0
   14.9872   -7.6069    0.0000 C   0  0
   15.7037   -8.0132    0.0000 C   0  0
   16.4113   -7.5914    0.0000 C   0  0
   14.9703   -6.7882    0.0000 C   0  0
   14.2483   -6.3898    0.0000 C   0  0
   15.8385   -5.5515    0.0000 C   0  0
   15.6751   -6.3641    0.0000 C   0  0
   16.3984   -6.7700    0.0000 C   0  0
   17.0073   -6.2061    0.0000 N   0  0
   16.6579   -5.4537    0.0000 C   0  0
    9.3422   -8.4263    0.0000 C   0  0
    8.9027   -7.7286    0.0000 N   0  0
    9.2887   -6.9972    0.0000 C   0  0
    8.8528   -6.3016    0.0000 C   0  0
    8.0282   -6.3290    0.0000 N   0  0
    7.6415   -7.0584    0.0000 C   0  0
    8.0793   -7.7603    0.0000 C   0  0
 16 17  3  0
 14 16  1  0
  7  8  1  0
 15 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
 21 26  2  0
  6  7  1  0
 25 22  2  0
 22 19  1  0
 10 11  1  0
 22 23  1  0
 25 26  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  7  2  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 13 14  2  0
  2 29  1  0
  1  2  2  0
 29 30  1  0
 30 31  1  0
 14 15  1  0
 15 10  2  0
 10  9  1  0
  6  4  2  0
  5  6  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

><pIC50 value against TTDC00077>
8.36653154442041

><pIC50 value against TTDC00178>
8.27572413039921

$$$$

  SciTegic01161211242D

 32 36  0  0  0  0            999 V2000
   11.3671   -6.7832    0.0000 C   0  0
   11.1506   -5.9837    0.0000 C   0  0
   10.3233   -5.9426    0.0000 C   0  0
   10.0285   -6.7168    0.0000 C   0  0
   10.6736   -7.2362    0.0000 O   0  0
   12.0831   -7.1958    0.0000 C   0  0
   12.0820   -8.0226    0.0000 C   0  0
   12.7964   -8.4352    0.0000 C   0  0
   13.5124   -8.0222    0.0000 C   0  0
   13.5096   -7.1921    0.0000 C   0  0
   12.7946   -6.7832    0.0000 C   0  0
   12.7920   -5.9588    0.0000 C   0  0
   13.5157   -5.5635    0.0000 C   0  0
   14.2175   -5.9950    0.0000 C   0  0
   14.9406   -5.6004    0.0000 C   0  0
   13.5312   -4.7432    0.0000 C   0  0
   14.2493   -4.3465    0.0000 C   0  0
   14.9568   -4.7734    0.0000 C   0  0
   15.5813   -4.2324    0.0000 C   0  0
   15.2599   -3.4712    0.0000 C   0  0
   14.4367   -3.5418    0.0000 C   0  0
   14.2197   -6.7759    0.0000 C   0  0
   14.9322   -6.3611    0.0000 C   0  0
   12.8252   -4.3175    0.0000 C   0  0
    9.3190   -7.1347    0.0000 C   0  0
    8.6014   -6.7285    0.0000 N   0  0
    8.5997   -5.9036    0.0000 C   0  0
    7.8863   -5.4976    0.0000 C   0  0
    7.1733   -5.9124    0.0000 N   0  0
    7.1785   -6.7379    0.0000 C   0  0
    7.8965   -7.1485    0.0000 C   0  0
    6.4573   -5.5037    0.0000 C   0  0
  7  8  1  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  3  4  2  0
  8  9  2  0
  4  5  1  0
  9 10  1  0
  5  1  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 10 11  2  0
 11  6  1  0
 22 23  3  0
 10 22  1  0
  1  2  2  0
 16 24  1  0
  6  1  1  0
 11 12  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
  2  3  1  0
 14 15  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 15 18  2  0
 29 32  1  0
M  END

><pIC50 value against TTDC00077>
7.34678748622466

><pIC50 value against TTDC00178>
8.34678748622466

$$$$

          11280716002D 1   1.00000     0.00000     0

 94 95  0     1  0            999 V2000
   -0.0708   -5.7292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6375   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -4.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1667   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9917   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3750   -4.3292    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6042   -4.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7625   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2167   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2167   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8292   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5833   -6.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2917   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1417   -4.6417    0.0000 C   0  0  1  0  0  0           0  0  0
   10.5292   -4.3292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3000   -4.3292    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6917   -4.6167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.9125   -4.6417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0750   -5.1375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6708   -5.7292    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7542   -4.3292    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5167   -5.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2750   -7.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1417   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3667   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7542   -7.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9125   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5292   -7.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6375   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2250   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0667   -5.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4542   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6792   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8375   -5.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2917   -5.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6000   -7.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2042   -3.4250    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6042   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -6.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3750   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2167   -6.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9917   -6.5042    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8292   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5833   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2917   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4542   -7.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8375   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6792   -7.4375    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0667   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2250   -7.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8292   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8125   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -4.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1125   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0875   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1417   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9125   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7542   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0667   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2917   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6792   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6792   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2917   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0667   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  1  1  0     0  0
  4 29  1  0     0  0
  5 28  1  0     0  0
  6 30  1  0     0  0
  7 27  1  0     0  0
  8 26  1  0     0  0
  9 22  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  4  1  0     0  0
 15  8  1  0     0  0
 16 52  1  0     0  0
 17 54  1  0     0  0
 18 53  1  0     0  0
 19 51  1  0     0  0
 20 56  1  0     0  0
 21 55  1  0     0  0
 22 25  1  0     0  0
 23  3  1  0     0  0
 24 33  1  0     0  0
 25 47  1  0     0  0
 26 13  1  0     0  0
 27 11  1  0     0  0
 28 14  1  0     0  0
 29 10  1  0     0  0
 30 12  1  0     0  0
 31  1  2  0     0  0
 32  1  2  0     0  0
 33 15  1  0     0  0
 34  1  1  0     0  0
 35 16  2  0     0  0
 36 19  2  0     0  0
 37 20  2  0     0  0
 38 17  2  0     0  0
 39 18  2  0     0  0
 40 21  2  0     0  0
 41  2  2  0     0  0
 42  4  2  0     0  0
 43  7  2  0     0  0
 44  6  2  0     0  0
 45  8  2  0     0  0
 46  5  2  0     0  0
 47 70  1  0     0  0
 48 24  2  0     0  0
 49 74  2  0     0  0
 50 25  2  0     0  0
 51 85  1  0     0  0
 52 83  1  0     0  0
 53 86  1  0     0  0
 54 88  1  0     0  0
 55 84  1  0     0  0
 56 87  1  0     0  0
 57 23  1  0     0  0
 58 20  1  0     0  0
 59 21  1  0     0  0
 60 18  1  0     0  0
 61 17  1  0     0  0
 62 19  1  0     0  0
 63 16  1  0     0  0
 64 24  1  0     0  0
 65 34  1  0     0  0
 66 75  1  0     0  0
  9 67  1  1     0  0
 68  3  2  0     0  0
 69 57  2  0     0  0
 70 66  1  0     0  0
 71 67  1  0     0  0
 72 23  2  0     0  0
 73 68  1  0     0  0
 74 72  1  0     0  0
 75 65  1  0     0  0
 26 76  1  6     0  0
 30 77  1  6     0  0
 29 78  1  6     0  0
 28 79  1  1     0  0
 27 80  1  1     0  0
 33 81  1  1     0  0
 82 73  2  0     0  0
 83 93  1  0     0  0
 84 90  1  0     0  0
 85 94  1  0     0  0
 86 89  1  0     0  0
 87 92  1  0     0  0
 88 91  1  0     0  0
 89 79  1  0     0  0
 90 77  1  0     0  0
 91 76  1  0     0  0
 92 81  1  0     0  0
 93 78  1  0     0  0
 94 80  1  0     0  0
 82 57  1  0     0  0
 69 49  1  0     0  0
M  END

><pIC50 value against TTDC00077>
7

><pIC50 value against TTDC00178>
7

$$$$

  CDK    9/16/09,9:48

 34 38  0  0  0  0  0  0  0  0999 V2000
   11.6457   -5.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6445   -6.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3592   -6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0755   -6.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3574   -5.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0737   -5.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6892   -5.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3533   -4.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302   -4.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9313   -5.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9299   -6.9459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9293   -7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9301   -9.4224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6471   -9.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6446   -8.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2156   -9.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2131   -8.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4269   -7.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9434   -8.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4310   -9.2661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3582   -7.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0676   -7.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1186   -8.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7040   -7.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792   -7.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4646   -7.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4690   -8.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485   -8.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -9.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951   -9.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8062   -9.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270   -9.8377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583   -9.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434  -10.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 15 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  3  0  0  0  0 
  5  6  2  0  0  0  0 
 19 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 17  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 16 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  1  0  0  0  0 
  3  4  2  0  0  0  0 
 29 32  1  6  0  0  0 
 14 15  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 12  1  0  0  0  0 
 32 34  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.46852108295774

><pIC50 value against TTDC00178>
6.76955107862173

$$$$

  CDK    6/4/10,11:41

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.7402  -17.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391  -18.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539  -19.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703  -18.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521  -17.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686  -17.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843  -17.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482  -16.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250  -16.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257  -17.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243  -19.0393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236  -19.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913  -20.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923  -21.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224  -21.5128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396  -21.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370  -20.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536  -19.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669  -19.4416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050  -19.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202  -20.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339  -19.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492  -20.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660  -19.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9709  -20.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9818  -21.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713  -21.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520  -21.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6998  -21.4942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 23 28  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
8.09691001300806

><pIC50 value against TTDC00178>
8.44369749923271

$$$$

          11280715212D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
   -3.7958   -0.2625    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7958    0.5708    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.5083    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5083   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000    1.0083    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1792    0.5958    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.2208    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2250   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542    0.5958    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4667    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5208    1.8083    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5000   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6042    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7875   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2250   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042    3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2208   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7875   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167    3.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5083   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375    3.0708    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  6  1  0     0  0
  6 10  2  0     0  0
  7  8  2  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10  9  1  0     0  0
 11 20  1  0     0  0
 12 17  1  0     0  0
 13  3  2  0     0  0
 14  4  1  0     0  0
 15 11  2  0     0  0
 16 12  1  0     0  0
 17 18  2  0     0  0
 18 10  1  0     0  0
 19  2  1  0     0  0
 20 26  1  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23 16  1  0     0  0
 24 16  2  0     0  0
 25 19  1  0     0  0
 26 31  1  0     0  0
 27 32  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
 32 25  1  0     0  0
 33 22  1  0     0  0
 34 21  2  0     0  0
 35 24  1  0     0  0
 36 23  2  0     0  0
 37 33  2  0     0  0
 38 35  2  0     0  0
  7  3  1  0     0  0
 37 34  1  0     0  0
 12  5  2  0     0  0
 38 36  1  0     0  0
M  END

><pIC50 value against TTDC00077>
5.52287874528034

><pIC50 value against TTDC00178>
5.52287874528034

$$$$

  CDK    9/16/09,10:0

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1481   -8.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -9.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615  -10.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -9.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -8.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760   -8.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -8.3714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557   -7.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326   -7.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -8.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322  -10.1618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316  -10.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303  -12.6347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474  -12.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449  -11.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699  -10.5641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159  -12.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173  -11.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699  -11.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579  -11.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722  -12.4753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803  -11.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636  -11.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460  -11.3960    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466  -12.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646  -12.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3142  -12.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674  -12.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531  -11.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350  -12.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 12  1  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  3  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  5  1  1  0  0  0  0 
  1 10  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  1  0  0  0  0 
  5  6  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 19  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 23  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 28  1  0  0  0  0 
 18 13  2  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.29242982390206

><pIC50 value against TTDC00178>
7.79588001734407

$$$$

  SciTegic01161211242D

 27 30  0  0  0  0            999 V2000
    0.2758    0.8236    0.0000 C   0  0
    0.2758    1.6555    0.0000 C   0  0
   -0.4363    2.0667    0.0000 N   0  0
   -1.1507    1.6542    0.0000 C   0  0
   -1.1507    0.8241    0.0000 C   0  0
   -0.4308    0.4157    0.0000 C   0  0
   -0.4308   -0.4075    0.0000 N   0  0
   -1.1457   -0.8203    0.0000 C   0  0
   -1.1457   -1.6498    0.0000 C   0  0
   -1.8531   -2.0582    0.0000 C   0  0
   -1.8518   -0.4144    0.0000 C   0  0
   -3.3545   -0.5702    0.0000 C   0  0
   -2.5644   -0.8258    0.0000 C   0  0
   -2.5604   -1.6498    0.0000 C   0  0
   -3.3554   -1.9122    0.0000 N   0  0
   -3.8414   -1.2385    0.0000 C   0  0
   -1.8614    0.4138    0.0000 C   0  0
   -2.5756    0.0014    0.0000 N   0  0
   -0.4237   -2.0667    0.0000 Cl  0  0
    0.9915    0.4104    0.0000 C   0  0
    1.7024    0.8209    0.0000 C   0  0
    2.4183    0.4075    0.0000 C   0  0
    2.4183   -0.4186    0.0000 C   0  0
    3.1283   -0.8285    0.0000 C   0  0
    3.8414   -0.4168    0.0000 C   0  0
    3.8414    0.4107    0.0000 C   0  0
    3.1269    0.8233    0.0000 C   0  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
  7  8  1  0
  5 17  1  0
 17 18  3  0
  8  9  2  0
  9 19  1  0
  4  5  1  0
  1 20  1  0
  9 10  1  0
 20 21  2  0
 10 14  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 13 11  2  0
 23 24  1  0
 11  8  1  0
 24 25  2  0
 13 14  1  0
 25 26  1  0
  5  6  2  0
 26 27  2  0
 27 22  1  0
M  END

><pIC50 value against TTDC00077>
5.95860731484178

><pIC50 value against TTDC00178>
7.18708664335714

$$$$

          11280715032D 1   1.00000     0.00000     0

 22 24  0     1  0            999 V2000
    3.9917   -1.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4250   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -1.1792    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1292   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2750   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -4.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8500   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -2.4042    0.0000 S   0  0  0  0  0  0           0  0  0
    6.8542   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -1.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    3.2500   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4167   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750    0.0583    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  3  2  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  4  2  0     0  0
  9 10  1  0     0  0
 10  5  1  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14  1  1  0     0  0
  6 15  1  1     0  0
 16  3  1  0     0  0
 17 20  1  0     0  0
 18 16  2  0     0  0
 19 18  1  0     0  0
 13 20  1  6     0  0
 21 15  1  0     0  0
 22 15  1  0     0  0
 13 12  1  0     0  0
 10 19  2  0     0  0
  9  8  1  0     0  0
M  END

><pIC50 value against TTDC00077>
7.17069622716897

><pIC50 value against TTDC00178>
7.21041928783557

$$$$

          11280715092D 1   1.00000     0.00000     0

 17 19  0     0  0            999 V2000
   -0.4500    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    3.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2292    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    3.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4833    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458    2.6333    0.0000 S   0  0  0  0  0  0           0  0  0
    0.9792    0.8750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1833    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    2.0083    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2333    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -0.4542    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  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  7  2  0     0  0
 12  4  2  0     0  0
 13  9  1  0     0  0
 14  8  2  0     0  0
 15 10  1  0     0  0
 16 11  1  0     0  0
 17 14  1  0     0  0
  5  3  1  0     0  0
 17 15  2  0     0  0
 13 16  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.85387196432176

><pIC50 value against TTDC00178>
5.85387196432176

$$$$

  SciTegic01161211242D

 27 30  0  0  0  0            999 V2000
    6.0966  -13.7497    0.0000 C   0  0
    6.0944  -14.5803    0.0000 C   0  0
    6.8086  -14.9916    0.0000 N   0  0
    7.5234  -14.5779    0.0000 C   0  0
    7.5195  -13.7486    0.0000 C   0  0
    6.8046  -13.3410    0.0000 C   0  0
    6.7985  -12.5109    0.0000 N   0  0
    7.5046  -12.0878    0.0000 C   0  0
    8.2243  -12.4925    0.0000 C   0  0
    8.9315  -12.0691    0.0000 C   0  0
    7.4882  -11.2684    0.0000 C   0  0
    8.3513  -10.0273    0.0000 C   0  0
    8.1924  -10.8427    0.0000 C   0  0
    8.9200  -11.2451    0.0000 C   0  0
    9.5267  -10.6763    0.0000 N   0  0
    9.1720   -9.9243    0.0000 C   0  0
    8.2318  -13.3325    0.0000 C   0  0
    8.9398  -12.9147    0.0000 N   0  0
    5.3827  -13.3361    0.0000 C   0  0
    4.6677  -13.7476    0.0000 C   0  0
    3.9538  -13.3341    0.0000 C   0  0
    3.9574  -12.5087    0.0000 C   0  0
    3.2444  -12.0953    0.0000 C   0  0
    2.5283  -12.5068    0.0000 C   0  0
    2.5298  -13.3361    0.0000 C   0  0
    3.2434  -13.7458    0.0000 C   0  0
    6.7656  -10.8703    0.0000 C   0  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
  7  8  1  0
  5 17  1  0
 17 18  3  0
  8  9  2  0
  1 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
 10 14  2  0
 21 22  1  0
  2  3  1  0
 22 23  1  0
 13 11  2  0
 23 24  1  0
 11  8  1  0
 24 25  1  0
 13 14  1  0
 25 26  1  0
 26 21  1  0
  5  6  2  0
 11 27  1  0
M  END

><pIC50 value against TTDC00077>
6.3767507096021

><pIC50 value against TTDC00178>
7.58502665202918

$$$$

  SciTegic01181116592D

 36 39  0  0  0  0            999 V2000
   13.8893   -7.8194    0.0000 C   0  0  2  0  0  0
   13.8893   -8.6445    0.0000 C   0  0
   14.6019   -9.0508    0.0000 C   0  0  1  0  0  0
   15.3146   -8.6445    0.0000 C   0  0
   15.3146   -7.8194    0.0000 C   0  0  2  0  0  0
   14.6019   -7.4007    0.0000 O   0  0
   12.4631   -6.9944    0.0000 C   0  0
   13.1757   -8.2258    0.0000 O   0  0
   13.1757   -6.5756    0.0000 C   0  0
   11.7527   -8.2310    0.0000 C   0  0
   11.7539   -9.0560    0.0000 C   0  0
   11.0394   -9.4716    0.0000 O   0  0
   12.4666  -10.2946    0.0000 C   0  0  2  0  0  0
   13.1823  -10.7041    0.0000 C   0  0
   11.7563  -10.7062    0.0000 C   0  0
   11.7575  -11.5312    0.0000 O   0  0
   13.8968  -10.2926    0.0000 C   0  0
   14.6125  -10.7020    0.0000 O   0  0
   13.8956   -9.4675    0.0000 O   0  0
   12.4654   -9.4696    0.0000 O   0  0
   14.5942   -9.8759    0.0000 H   0  0
   16.0308   -7.4070    0.0000 C   0  0
   16.7448   -7.8236    0.0000 C   0  0
   16.7424   -8.6487    0.0000 C   0  0
   17.4521   -9.0613    0.0000 C   0  0
   17.4497   -9.8863    0.0000 C   0  0
   16.7376  -10.2968    0.0000 C   0  0
   16.7348  -11.1211    0.0000 C   0  0
   17.4451  -11.5346    0.0000 C   0  0
   18.1637  -11.1217    0.0000 C   0  0
   18.1630  -10.2988    0.0000 C   0  0
   14.6044   -6.5815    0.0000 C   0  0
   12.4631   -7.8194    0.0000 C   0  0  1  0  0  0
   12.0506   -7.1049    0.0000 H   0  0
   13.8884   -6.9944    0.0000 C   0  0
   13.8884   -6.1694    0.0000 C   0  0
  2  3  1  0
 15 16  1  0
  3  4  1  0
 14 17  1  0
  7  9  1  0
 17 18  2  0
 33  8  1  0
 17 19  1  0
  3 19  1  0
  8  1  1  0
 13 20  1  0
  1 35  1  0
  3 21  1  6
 35  9  1  0
  5 22  1  6
  5  4  1  0
 22 23  1  0
 33 10  1  0
 23 24  1  0
  5  6  1  0
 24 25  1  0
 10 11  1  0
 25 26  1  0
  7 33  1  0
 26 27  2  0
 11 12  2  0
 27 28  1  0
 11 20  1  0
 28 29  2  0
 29 30  1  0
  1  2  1  6
 30 31  2  0
 31 26  1  0
 13 14  1  0
  1  6  1  0
 35 32  1  0
 13 15  1  6
 33 34  1  6
 35 36  1  0
M  END

><pIC50 value against TTDC00077>
8.0087739243075

><pIC50 value against TTDC00178>
8.09151498112135

$$$$

  SciTegic01161211242D

 26 29  0  0  0  0            999 V2000
   -1.3057   -6.1545    0.0000 C   0  0
   -1.3057   -6.9808    0.0000 C   0  0
   -0.5914   -7.3921    0.0000 N   0  0
    0.1234   -6.9784    0.0000 C   0  0
    0.1195   -6.1490    0.0000 C   0  0
   -0.5954   -5.7414    0.0000 C   0  0
   -0.5989   -4.9164    0.0000 N   0  0
    0.1151   -4.5031    0.0000 C   0  0
    0.8286   -4.9185    0.0000 C   0  0
    1.5421   -4.5059    0.0000 C   0  0
    0.1110   -3.6834    0.0000 C   0  0
    0.9928   -2.4555    0.0000 C   0  0
    0.8217   -3.2684    0.0000 C   0  0
    1.5431   -3.6818    0.0000 C   0  0
    2.1583   -3.1221    0.0000 N   0  0
    1.8150   -2.3648    0.0000 C   0  0
    0.8319   -5.7329    0.0000 C   0  0
    1.5399   -5.3150    0.0000 N   0  0
   -2.0208   -5.7432    0.0000 C   0  0
   -2.7347   -6.1568    0.0000 C   0  0
   -3.4492   -5.7377    0.0000 C   0  0
   -3.4473   -4.9149    0.0000 C   0  0
   -4.1617   -4.5036    0.0000 C   0  0
   -4.8765   -4.9173    0.0000 C   0  0
   -4.8726   -5.7466    0.0000 C   0  0
   -4.1577   -6.1542    0.0000 C   0  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
  7  8  1  0
  5 17  1  0
 17 18  3  0
  8  9  2  0
  1 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
 10 14  2  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 13 11  2  0
 23 24  2  0
 11  8  1  0
 24 25  1  0
 13 14  1  0
 25 26  2  0
 26 21  1  0
M  END

><pIC50 value against TTDC00077>
6.61978875828839

><pIC50 value against TTDC00178>
7.61978875828839

$$$$

          11280715262D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00077>
7.44369749923271

><pIC50 value against TTDC00178>
7.44369749923271

$$$$

          11280715262D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00077>
7.30102999566398

><pIC50 value against TTDC00178>
7.30102999566398

$$$$

          11280715362D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    0.4417   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -5.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -2.2500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -9.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0458   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8625   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7042   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -8.3667    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4208   -9.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0625   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9 10  1  0     0  0
 10  4  2  0     0  0
 11 17  1  0     0  0
 12  2  1  0     0  0
 13 11  2  0     0  0
 14  5  2  0     0  0
 15  9  2  0     0  0
 16  3  1  0     0  0
 17 22  1  0     0  0
 18 11  1  0     0  0
 19  6  2  0     0  0
 20  8  2  0     0  0
 21 16  1  0     0  0
 22 21  1  0     0  0
 23 12  1  0     0  0
 24 12  2  0     0  0
 25 19  1  0     0  0
 26 25  2  0     0  0
 27 23  2  0     0  0
 28 24  1  0     0  0
 29 28  2  0     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
 26 20  1  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDC00077>
7

><pIC50 value against TTDC00178>
7

$$$$

          11280715152D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    0.9875   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0667   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -3.2167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3208   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6625    1.3583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8542   -0.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3000   -2.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3375   -2.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2250    1.0958    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1917   -3.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1042   -1.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7167    2.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2667   -1.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -4.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0042   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -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  2  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9 18  2  0     0  0
 10  7  1  0     0  0
 11  8  1  0     0  0
 12 19  1  0     0  0
 13  2  2  0     0  0
 14  9  1  0     0  0
 15  5  2  0     0  0
 16  6  1  0     0  0
 17 12  2  0     0  0
 18 28  1  0     0  0
 19 27  1  0     0  0
 20 12  1  0     0  0
 21  9  1  0     0  0
 22 20  1  0     0  0
 23 30  1  0     0  0
 24 10  2  0     0  0
 25 11  2  0     0  0
 26 16  1  0     0  0
 27 29  1  0     0  0
 28 32  1  0     0  0
 29 23  1  0     0  0
 30 34  1  0     0  0
 31 20  1  0     0  0
 32 31  1  0     0  0
 33 26  1  0     0  0
 34 35  1  0     0  0
 35 33  1  0     0  0
 36 25  1  0     0  0
 37 24  1  0     0  0
  5  4  1  0     0  0
 10 11  1  0     0  0
 36 37  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.09691001300806

><pIC50 value against TTDC00178>
5.09691001300806

$$$$

          11280715092D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -2.3708    5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208    5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7375    6.5500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6875    5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125    6.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8208    5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083    4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4708    6.0667    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.1000    4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125    5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1583    5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9250    4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708    3.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083    4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    3.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250    2.3333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0208    1.5208    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  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  6  1  0     0  0
  9  6  2  0     0  0
 10  4  2  0     0  0
 11  8  1  0     0  0
 12  9  1  0     0  0
 13  7  1  0     0  0
 14 17  1  0     0  0
 15 13  2  0     0  0
 16 13  1  0     0  0
 17 16  2  0     0  0
 18 15  1  0     0  0
 19 14  1  0     0  0
 20 19  1  0     0  0
  5  3  1  0     0  0
 18 14  2  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.92081875395237

><pIC50 value against TTDC00178>
5.92081875395237

$$$$

  CDK    8/10/10,12:22

 31 34  0  0  0  0  0  0  0  0999 V2000
   -3.0884   -0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634    0.0091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460   -0.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548   -1.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424    1.0686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878   -1.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258    0.0578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2896    0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844   -1.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026   -0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818    0.3043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077   -1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   -2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042    2.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082    3.3619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    3.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   -2.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264   -2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -3.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -3.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -4.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425   -3.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  7  2  0  0  0  0 
  7 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
 12 16  1  0  0  0  0 
 13  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 11 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  3  0  0  0  0 
  4  5  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 
  5  1  2  0  0  0  0 
 20 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 23  1  0  0  0  0 
 11 14  2  0  0  0  0 
  8 24  1  0  0  0  0 
 13 14  1  0  0  0  0 
 24 25  1  0  0  0  0 
 26 25  1  1  0  0  0 
 26 27  1  0  0  0  0 
  2  6  1  0  0  0  0 
  2  3  2  0  0  0  0 
  1  7  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 26 31  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.85387196432176

><pIC50 value against TTDC00178>
8.69897000433602

$$$$

  SciTegic01161211242D

 29 32  0  0  0  0            999 V2000
    6.3799  -20.1455    0.0000 C   0  0
    6.3777  -20.9761    0.0000 C   0  0
    7.0920  -21.3874    0.0000 N   0  0
    7.8068  -20.9737    0.0000 C   0  0
    7.8028  -20.1444    0.0000 C   0  0
    7.0880  -19.7369    0.0000 C   0  0
    7.0818  -18.9067    0.0000 N   0  0
    7.7880  -18.4836    0.0000 C   0  0
    8.5076  -18.8883    0.0000 C   0  0
    9.2148  -18.4649    0.0000 C   0  0
    7.7715  -17.6642    0.0000 C   0  0
    8.6346  -16.4231    0.0000 C   0  0
    8.4758  -17.2386    0.0000 C   0  0
    9.2033  -17.6410    0.0000 C   0  0
    9.8100  -17.0721    0.0000 N   0  0
    9.4553  -16.3201    0.0000 C   0  0
    8.5152  -19.7283    0.0000 C   0  0
    9.2232  -19.3105    0.0000 N   0  0
    5.6661  -19.7320    0.0000 C   0  0
    4.9510  -20.1434    0.0000 C   0  0
    4.2371  -19.7299    0.0000 C   0  0
    4.2407  -18.9046    0.0000 C   0  0
    3.5277  -18.4911    0.0000 C   0  0
    2.8116  -18.9026    0.0000 C   0  0
    2.8131  -19.7319    0.0000 C   0  0
    3.5267  -20.1416    0.0000 C   0  0
    7.0489  -17.2662    0.0000 C   0  0
    2.0972  -18.4901    0.0000 O   0  0
    2.0973  -17.6651    0.0000 C   0  0
  6  7  1  0
  3  4  2  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
  7  8  1  0
  5 17  1  0
 17 18  3  0
  8  9  2  0
  1 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
 10 14  2  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 13 11  2  0
 23 24  2  0
 11  8  1  0
 24 25  1  0
 13 14  1  0
 25 26  2  0
 26 21  1  0
  5  6  2  0
 11 27  1  0
  6  1  1  0
 24 28  1  0
  1  2  2  0
 28 29  1  0
M  END

><pIC50 value against TTDC00077>
6.82390874094432

><pIC50 value against TTDC00178>
7.88605664769316

$$$$

  CDK    9/16/09,10:8

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.3346  -22.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805  -22.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060  -22.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731  -21.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407  -20.8058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943  -21.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137  -22.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188  -21.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942  -21.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764  -23.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776  -24.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628  -24.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463  -24.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492  -23.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646  -23.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348  -24.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348  -25.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205  -26.0499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943  -25.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903  -24.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245  -24.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910  -23.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912  -22.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924  -24.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065  -24.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265  -23.5734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027  -24.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194  -23.9763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759  -23.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299  -19.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  6  4  2  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 13 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
 11 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 26  1  0  0  0  0 
 26  2  1  0  0  0  0 
 12 13  2  0  0  0  0 
 20 27  1  0  0  0  0 
  3  7  2  0  0  0  0 
 27 28  3  0  0  0  0 
 13 14  1  0  0  0  0 
  3 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
5.85387196432176

><pIC50 value against TTDC00178>
6.58502665202918

$$$$

          08180812472D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
   13.8774  -28.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5944  -27.7530    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5916  -26.9218    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8756  -26.5124    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1620  -27.7535    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1632  -26.9285    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3790  -26.6723    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8930  -27.3391    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3770  -28.0072    0.0000 S   0  0  0  0  0  0           0  0  0
   11.0708  -27.3404    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6595  -26.6231    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8347  -26.6215    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4200  -27.3365    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8362  -28.0545    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6597  -28.0525    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3050  -26.5063    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0169  -26.0874    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8718  -25.6867    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1548  -25.2772    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1524  -24.4535    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7287  -25.2900    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4454  -25.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7222  -24.4602    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4349  -24.0449    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2603  -23.2387    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4396  -23.1557    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1071  -23.9106    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4233  -25.9056    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5976  -25.9040    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1907  -25.1848    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1890  -26.6166    0.0000 C   0  0  0  0  0  0           0  0  0
 15 10  1  0     0  0
  8 10  1  0     0  0
  3  4  2  0     0  0
  3 16  1  0     0  0
  6  7  1  0     0  0
 16 17  3  0     0  0
  7  8  2  0     0  0
  4 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
 20 24  1  0     0  0
  4  6  1  0     0  0
 23 21  1  0     0  0
  5  6  2  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
 23 24  2  0     0  0
 10 11  2  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
  5  1  1  0     0  0
 12 13  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
  2  3  1  0     0  0
 12 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 29 31  1  0     0  0
M  END

><pIC50 value against TTDC00077>
7.07058107428571

><pIC50 value against TTDC00178>
7.1249387366083

$$$$

          11280715142D 1   1.00000     0.00000     0

 35 41  0     0  0            999 V2000
    5.7292   -2.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1667   -2.2667    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
    5.5792   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3875   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0417   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -5.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917    0.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2500   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7375   -7.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0542   -5.8625    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4292   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -2.4167    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  2  2  0     0  0
  5  3  2  0     0  0
  6  7  2  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9 10  2  0     0  0
 10  1  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13 16  1  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16  7  1  0     0  0
 17 15  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 11  2  0     0  0
 21 18  2  0     0  0
 22 29  1  0     0  0
 23 24  1  0     0  0
 24 19  1  0     0  0
 25  9  1  0     0  0
 26 10  1  0     0  0
 27 12  1  0     0  0
 28 14  1  0     0  0
 29 23  1  0     0  0
 30 31  1  0     0  0
 31 23  1  0     0  0
 32 33  1  0     0  0
 33 26  2  0     0  0
 34 27  2  0     0  0
 35 28  2  0     0  0
  9  4  1  0     0  0
 32 25  2  0     0  0
  5  6  1  0     0  0
 14 12  2  0     0  0
 13 11  1  0     0  0
 34 35  1  0     0  0
 22 30  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.25963731050576

><pIC50 value against TTDC00178>
6.25963731050576

$$$$

  CDK    9/16/09,10:8

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.5602  -10.9865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786  -10.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902   -9.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -9.3399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -9.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480  -10.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349  -14.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337  -15.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8485  -15.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5651  -15.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622  -14.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467  -14.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223  -14.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4234  -13.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7096  -13.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9943  -13.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9971  -14.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7114  -14.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8443  -13.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576  -13.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2713  -13.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9840  -13.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5514  -12.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4335  -11.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2613  -11.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9791  -12.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5933  -11.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2528  -10.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8338  -11.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2752  -14.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9904  -13.8668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790  -13.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777  -12.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625  -11.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5953   -8.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161   -8.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290   -7.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12  7  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  7 13  1  0  0  0  0 
 12 19  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 26  2  0  0  0  0 
 25 23  2  0  0  0  0 
 23 20  1  0  0  0  0 
 25 26  1  0  0  0  0 
 24 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 24  2  0  0  0  0 
 23 29  1  0  0  0  0 
 11 30  1  0  0  0  0 
 30 31  3  0  0  0  0 
 16 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34  1  1  0  0  0  0 
  4 35  1  0  0  0  0 
  1  2  1  0  0  0  0 
 35 36  1  0  0  0  0 
  1  6  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.53760200210104

><pIC50 value against TTDC00178>
7.85387196432176

$$$$

  SciTegic01161211242D

 29 32  0  0  0  0            999 V2000
   13.2194    0.1417    0.0000 C   0  0
   13.2182   -0.6857    0.0000 C   0  0
   13.9331   -1.0985    0.0000 N   0  0
   14.6495   -0.6852    0.0000 C   0  0
   14.6466    0.1453    0.0000 C   0  0
   13.9313    0.5545    0.0000 C   0  0
   14.6527    1.7748    0.0000 C   0  0
   15.3550    1.3432    0.0000 C   0  0
   16.0786    1.7380    0.0000 C   0  0
   14.6684    2.5957    0.0000 C   0  0
   15.3868    2.9926    0.0000 C   0  0
   16.0947    2.5655    0.0000 C   0  0
   16.7197    3.1067    0.0000 N   0  0
   16.3981    3.8684    0.0000 C   0  0
   15.5743    3.7978    0.0000 C   0  0
   15.3573    0.5617    0.0000 C   0  0
   16.0702    0.9769    0.0000 N   0  0
   13.9619    3.0216    0.0000 C   0  0
   12.5048    0.5540    0.0000 C   0  0
   12.5081    1.3800    0.0000 C   0  0
   11.7944    1.7922    0.0000 C   0  0
   11.0790    1.3795    0.0000 C   0  0
   11.0818    0.5502    0.0000 C   0  0
   11.7962    0.1417    0.0000 C   0  0
   13.9370    1.3770    0.0000 N   0  0
   11.7992   -0.6833    0.0000 C   0  0
   11.0863   -1.0984    0.0000 N   0  0
   11.0894   -1.9234    0.0000 C   0  0
   10.3703   -0.6886    0.0000 C   0  0
  1  2  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 25  7  1  0
  3  4  2  0
 16 17  3  0
  5 16  1  0
  7  8  2  0
 10 18  1  0
  1 19  1  0
  8  9  1  0
 19 20  2  0
  9 12  2  0
 20 21  1  0
  4  5  1  0
 21 22  2  0
 11 10  2  0
 22 23  1  0
 10  7  1  0
 23 24  2  0
 24 19  1  0
 11 12  1  0
  2  3  1  0
 24 26  1  0
  5  6  2  0
 26 27  1  0
  6  1  1  0
 27 28  1  0
  6 25  1  0
 27 29  1  0
M  END

><pIC50 value against TTDC00077>
5.61978875828839

><pIC50 value against TTDC00178>
6.69897000433602

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
   -2.2692  -16.2872    0.0000 C   0  0
   -2.2692  -17.1123    0.0000 C   0  0
   -1.5546  -17.5203    0.0000 C   0  0
   -0.8445  -17.1123    0.0000 C   0  0
   -0.8445  -16.2872    0.0000 C   0  0
   -1.5546  -15.8700    0.0000 C   0  0
   -0.1279  -17.5260    0.0000 C   0  0
    0.5854  -17.1145    0.0000 C   0  0
    1.2974  -17.5283    0.0000 C   0  0
    1.2929  -18.3512    0.0000 C   0  0
    2.0086  -18.7648    0.0000 N   0  0
    2.7230  -18.3534    0.0000 C   0  0
    2.7215  -17.5235    0.0000 C   0  0
    2.0097  -17.1140    0.0000 C   0  0
    2.0066  -16.2888    0.0000 N   0  0
    2.7178  -15.8736    0.0000 C   0  0
    3.4333  -16.2843    0.0000 C   0  0
    4.1440  -15.8698    0.0000 C   0  0
    2.7141  -15.0512    0.0000 C   0  0
    3.4214  -14.6340    0.0000 C   0  0
    4.1389  -15.0439    0.0000 C   0  0
    4.7525  -14.4862    0.0000 N   0  0
    4.4101  -13.7298    0.0000 C   0  0
    3.5878  -13.8208    0.0000 C   0  0
    1.9932  -14.6450    0.0000 C   0  0
   -2.9831  -15.8770    0.0000 S   0  0
   -3.6991  -16.2918    0.0000 N   0  0
   -2.5763  -15.1549    0.0000 O   0  0
   -3.4014  -15.1549    0.0000 O   0  0
   -4.4131  -15.8815    0.0000 C   0  0
   -3.6965  -17.1168    0.0000 C   0  0
    3.4378  -17.1092    0.0000 C   0  0
    4.1555  -17.5229    0.0000 N   0  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
  1  6  2  0
 17 18  1  0
 18 21  2  0
  8  9  1  0
 20 19  2  0
 19 16  1  0
 20 21  1  0
  2  3  2  0
  9 10  2  0
  3  4  1  0
 10 11  1  0
  4  5  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  2  0
 19 25  1  0
  5  6  1  0
  1 26  1  0
 12 13  1  0
 26 27  1  0
 26 28  2  0
 13 14  2  0
 26 29  2  0
 14  9  1  0
 27 30  1  0
 27 31  1  0
  4  7  1  0
 14 15  1  0
 13 32  1  0
 32 33  3  0
M  END

><pIC50 value against TTDC00077>
5.88605664769316

><pIC50 value against TTDC00178>
7.95860731484177

$$$$

  CDK    6/4/10,11:41

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.9025    1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    1.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    1.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    2.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307    1.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464    2.3848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103    3.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872    3.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880    2.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866    0.5941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711   -0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1847   -1.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    0.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423   -0.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -0.2222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021    1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196    0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091   -0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316    1.0294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270    1.8543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2329    2.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    1.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520    1.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  4  6  1  0  0  0  0 
 31 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 31 34  2  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.69897000433602

><pIC50 value against TTDC00178>
7.79588001734407

$$$$

          11280715322D 1   1.00000     0.00000     0

 33 40  0     1  0            999 V2000
   10.5917   -0.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6667   -0.5625    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6417   -0.9750    0.0000 N   0  0  3  0  0  0           0  0  0
   10.3125   -1.4542    0.0000 C   0  0  2  0  0  0           0  0  0
    8.9792   -1.4542    0.0000 C   0  0  1  0  0  0           0  0  0
   10.0625    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3625    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042    2.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9167   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3542   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2917    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500    2.5333    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1542    2.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6375   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1000   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9667    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7042    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7750   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1375   -1.4542    0.0000 H   0  0  0  0  0  0           0  0  0
    8.1792   -1.2417    0.0000 H   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8 10  1  0     0  0
  9  8  2  0     0  0
 10  6  2  0     0  0
 11  7  2  0     0  0
 12  9  1  0     0  0
 13  8  1  0     0  0
 14 13  1  0     0  0
 15  2  1  0     0  0
 16  1  1  0     0  0
 17 11  1  0     0  0
 18 16  2  0     0  0
 19  4  1  0     0  0
 20 19  1  0     0  0
 21 12  2  0     0  0
 22 13  2  0     0  0
 23  3  1  0     0  0
 24 16  1  0     0  0
 25 15  2  0     0  0
 26 17  2  0     0  0
 27 18  1  0     0  0
 28 31  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 24  2  0     0  0
  4 32  1  6     0  0
  5 33  1  6     0  0
 10 18  1  0     0  0
 11  9  1  0     0  0
 20  5  1  0     0  0
  5  2  1  0     0  0
 27 28  2  0     0  0
 17 15  1  0     0  0
 12 14  1  0     0  0
 30 29  2  0     0  0
M  END

><pIC50 value against TTDC00077>
7.30102999566398

><pIC50 value against TTDC00178>
7.30102999566398

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
   -1.1224   -4.9092    0.0000 C   0  0
   -1.1224   -5.7350    0.0000 C   0  0
   -0.4112   -6.1410    0.0000 C   0  0
    0.3000   -5.7350    0.0000 C   0  0
    0.3000   -4.9092    0.0000 C   0  0
   -0.4112   -4.4895    0.0000 C   0  0
    1.0179   -6.1467    0.0000 C   0  0
    1.7324   -5.7373    0.0000 C   0  0
    2.4457   -6.1490    0.0000 C   0  0
    2.4412   -6.9726    0.0000 C   0  0
    3.1535   -7.3843    0.0000 N   0  0
    3.8690   -6.9747    0.0000 C   0  0
    3.8721   -6.1442    0.0000 C   0  0
    3.1546   -5.7366    0.0000 C   0  0
    3.1514   -4.9109    0.0000 N   0  0
    3.8684   -4.4930    0.0000 C   0  0
    4.5806   -4.9064    0.0000 C   0  0
    5.2923   -4.4892    0.0000 C   0  0
    3.8602   -3.6700    0.0000 C   0  0
    4.5687   -3.2547    0.0000 C   0  0
    5.2873   -3.6626    0.0000 C   0  0
    5.9026   -3.1077    0.0000 N   0  0
    5.5573   -2.3549    0.0000 C   0  0
    4.7389   -2.4452    0.0000 C   0  0
    3.1426   -3.2657    0.0000 C   0  0
   -1.8356   -6.1467    0.0000 S   0  0
   -2.5547   -5.7373    0.0000 N   0  0
   -2.2584   -6.8574    0.0000 O   0  0
   -1.2546   -6.7296    0.0000 O   0  0
   -2.5536   -4.9080    0.0000 C   0  0
   -3.2636   -4.4939    0.0000 C   0  0
   -3.9795   -4.9064    0.0000 N   0  0
   -3.9804   -5.7332    0.0000 C   0  0
   -3.2654   -6.1477    0.0000 C   0  0
   -4.6924   -4.4895    0.0000 C   0  0
    4.5850   -5.7320    0.0000 C   0  0
    5.3046   -6.1469    0.0000 N   0  0
  1  6  2  0
 17 18  1  0
 18 21  2  0
  8  9  1  0
 20 19  2  0
 19 16  1  0
 20 21  1  0
  2  3  2  0
  9 10  2  0
  3  4  1  0
 10 11  1  0
  4  5  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  2  0
 19 25  1  0
  5  6  1  0
  2 26  1  0
 12 13  1  0
 26 27  1  0
 26 28  2  0
 13 14  2  0
 26 29  2  0
 27 30  1  0
 14  9  1  0
  4  7  1  0
 14 15  1  0
  1  2  1  0
 27 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 15 16  1  0
 32 35  1  0
  7  8  2  0
 16 17  2  0
 13 36  1  0
 36 37  3  0
M  END

><pIC50 value against TTDC00077>
7.74472749489669

><pIC50 value against TTDC00178>
9.30980391997149

$$$$

          11280715092D 1   1.00000     0.00000     0

 17 19  0     0  0            999 V2000
   -0.4500    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    3.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2292    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    3.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4833    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458    2.6333    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5042    0.2458    0.0000 S   0  0  0  0  0  0           0  0  0
    0.9792    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    2.0083    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2333    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083    1.3750    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  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10 11  1  0     0  0
 11  8  2  0     0  0
 12  7  2  0     0  0
 13  4  2  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  8  1  0     0  0
 17 12  1  0     0  0
  5  3  1  0     0  0
 15 10  1  0     0  0
 14 17  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.53760200210104

><pIC50 value against TTDC00178>
5.53760200210104

$$$$

          08180812472D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   16.4836  -21.7532    0.0000 N   0  0  0  0  0  0           0  0  0
   17.2006  -21.3396    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1977  -20.5084    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4818  -20.0989    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7682  -21.3401    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7695  -20.5150    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9853  -20.2589    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4993  -20.9256    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9832  -21.5938    0.0000 S   0  0  0  0  0  0           0  0  0
   13.6769  -20.9269    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2658  -20.2096    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4409  -20.2081    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0262  -20.9230    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4424  -21.6410    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2660  -21.6391    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9113  -20.0929    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6230  -19.6739    0.0000 N   0  0  0  0  0  0           0  0  0
   16.4780  -19.2732    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7611  -18.8637    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7587  -18.0400    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3349  -18.8766    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0516  -19.2823    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3284  -18.0468    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0412  -17.6314    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8665  -16.8253    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0457  -16.7422    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7133  -17.4971    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2006  -20.9229    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7878  -20.2079    0.0000 N   0  0  3  0  0  0           0  0  0
   11.2030  -19.4933    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7937  -18.7804    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9677  -18.7759    0.0000 N   0  0  3  0  0  0           0  0  0
    9.5527  -19.4908    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9635  -20.2100    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5577  -18.0593    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 16 17  3  0     0  0
  7  8  2  0     0  0
  4 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
 20 24  1  0     0  0
  4  6  1  0     0  0
 23 21  1  0     0  0
  5  6  2  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
 23 24  2  0     0  0
 10 11  2  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
  5  1  1  0     0  0
 12 13  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
  2  3  1  0     0  0
 13 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  8 10  1  0     0  0
  3  4  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  3 16  1  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.13667713987954

><pIC50 value against TTDC00178>
6.69897000433602

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
    4.6305    1.7139    0.0000 N   0  0
    5.3651    1.3356    0.0000 C   0  0
    6.0579    1.7769    0.0000 C   0  0
    6.0243    2.6016    0.0000 C   0  0
    5.2917    2.9830    0.0000 C   0  0
    4.5927    2.5398    0.0000 C   0  0
    3.2016   -0.7607    0.0000 C   0  0
    3.9164   -1.1735    0.0000 C   0  0
    4.6328   -0.7602    0.0000 C   0  0
    4.6300    0.0703    0.0000 C   0  0
    3.9146    0.4795    0.0000 C   0  0
    5.3480   -1.1716    0.0000 C   0  0
    6.0618   -0.7579    0.0000 C   0  0
    6.7769   -1.1693    0.0000 C   0  0
    6.7735   -1.9928    0.0000 C   0  0
    7.4878   -2.4041    0.0000 N   0  0
    8.2026   -1.9904    0.0000 C   0  0
    8.1986   -1.1611    0.0000 C   0  0
    7.4838   -0.7535    0.0000 C   0  0
    8.9066   -0.7433    0.0000 C   0  0
    9.6190   -0.3272    0.0000 N   0  0
    7.4782    0.0714    0.0000 N   0  0
    8.1899    0.4887    0.0000 C   0  0
    8.9030    0.0775    0.0000 C   0  0
    9.6142    0.4941    0.0000 C   0  0
    8.1786    1.3085    0.0000 C   0  0
    7.4591    1.7122    0.0000 C   0  0
    9.0546    2.5422    0.0000 C   0  0
    8.8868    1.7274    0.0000 C   0  0
    9.6109    1.3167    0.0000 C   0  0
   10.2245    1.8797    0.0000 N   0  0
    9.8775    2.6365    0.0000 C   0  0
    3.1958    0.0750    0.0000 C   0  0
    3.9174    1.3045    0.0000 C   0  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  2  3  1  0
  9 10  1  0
 20 21  3  0
 18 20  1  0
  3  4  1  0
 19 22  1  0
 10 11  2  0
 22 23  1  0
  4  5  1  0
 23 24  2  0
  9 12  1  0
 24 25  1  0
 25 30  2  0
  5  6  1  0
 29 26  2  0
 26 23  1  0
 12 13  2  0
 26 27  1  0
 29 30  1  0
  1  2  1  0
 13 14  1  0
 33  7  2  0
 14 15  2  0
 28 29  1  0
 30 31  1  0
 31 32  1  0
 32 28  2  0
 15 16  1  0
 11 33  1  0
  7  8  1  0
 11 34  1  0
 34  1  1  0
M  END

><pIC50 value against TTDC00077>
7.07058107428571

><pIC50 value against TTDC00178>
8.30980391997149

$$$$

  CDK    6/4/10,11:41

 35 39  0  0  0  0  0  0  0  0999 V2000
    3.5066  -15.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054  -16.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203  -16.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9366  -16.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185  -15.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349  -15.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506  -15.1598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2145  -14.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913  -14.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921  -15.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907  -16.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901  -17.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752  -18.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742  -19.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889  -19.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059  -19.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034  -18.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200  -17.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332  -17.3528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616  -17.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464  -18.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673  -17.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824  -18.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961  -17.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884  -16.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979  -16.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155  -16.9315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191  -17.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049  -18.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291  -16.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230  -15.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343  -15.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0472  -15.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535  -16.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422  -16.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  4  6  1  0  0  0  0 
 32 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  6  7  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
 27 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
8.46852108295774

><pIC50 value against TTDC00178>
7.16749108729376

$$$$

          11280715262D 1   1.00000     0.00000     0

 46 54  0     1  0            999 V2000
    6.7167   -5.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0667   -4.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1292   -4.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -5.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    6.0042   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -6.2875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.0042   -6.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2042   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.8875    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3000   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -7.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2917   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5792   -7.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -6.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5792   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -9.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -9.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000  -10.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -5.4625    0.0000 H   0  0  0  0  0  0           0  0  0
    7.0667   -1.0792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15 18  1  0     0  0
 16  2  1  0     0  0
 17  3  1  0     0  0
 18 11  1  0     0  0
 19 14  1  0     0  0
 20 16  2  0     0  0
 21 17  2  0     0  0
 14 22  1  1     0  0
 23 22  1  0     0  0
 24 12  2  0     0  0
 25 23  2  0     0  0
 26 23  1  0     0  0
 13 27  1  1     0  0
  1 28  1  6     0  0
 29 18  1  0     0  0
 30 16  1  0     0  0
 31 17  1  0     0  0
 32 21  1  0     0  0
 33 20  1  0     0  0
 34 22  1  0     0  0
 35 26  2  0     0  0
 36 26  1  0     0  0
 37 27  1  0     0  0
 38 41  1  0     0  0
 39 40  1  0     0  0
 40 31  2  0     0  0
 41 30  2  0     0  0
 42 36  2  0     0  0
 43 35  1  0     0  0
 44 42  1  0     0  0
  6 45  1  6     0  0
 18 46  1  1     0  0
  6 19  1  0     0  0
 20 10  1  0     0  0
  3  5  1  0     0  0
  9  8  2  0     0  0
  9 21  1  0     0  0
 38 33  2  0     0  0
 15 12  1  0     0  0
 39 32  2  0     0  0
 43 44  2  0     0  0
M  END

><pIC50 value against TTDC00077>
7.52287874528034

><pIC50 value against TTDC00178>
7.52287874528034

$$$$

  SciTegic01161211252D

 35 39  0  0  0  0            999 V2000
   -3.9306   -0.7208    0.0000 C   0  0
   -3.9318   -1.5482    0.0000 C   0  0
   -3.2169   -1.9610    0.0000 C   0  0
   -2.5005   -1.5477    0.0000 C   0  0
   -2.5034   -0.7172    0.0000 C   0  0
   -3.2187   -0.3080    0.0000 C   0  0
   -1.7854   -1.9591    0.0000 C   0  0
   -1.0716   -1.5454    0.0000 C   0  0
   -0.3564   -1.9568    0.0000 C   0  0
   -0.3598   -2.7803    0.0000 C   0  0
    0.3545   -3.1916    0.0000 N   0  0
    1.0693   -2.7779    0.0000 C   0  0
    1.0653   -1.9486    0.0000 C   0  0
    0.3505   -1.5410    0.0000 C   0  0
    1.7733   -1.5308    0.0000 C   0  0
    2.4857   -1.1147    0.0000 N   0  0
    0.3449   -0.7161    0.0000 N   0  0
    1.0566   -0.2988    0.0000 C   0  0
    1.7696   -0.7100    0.0000 C   0  0
    2.4808   -0.2934    0.0000 C   0  0
    1.0452    0.5210    0.0000 C   0  0
    0.3258    0.9247    0.0000 C   0  0
    1.9213    1.7547    0.0000 C   0  0
    1.7534    0.9399    0.0000 C   0  0
    2.4776    0.5292    0.0000 C   0  0
    3.0912    1.0922    0.0000 N   0  0
    2.7441    1.8490    0.0000 C   0  0
   -4.6452   -0.3085    0.0000 C   0  0
   -4.6454    0.5165    0.0000 N   0  0
   -3.9274    0.9337    0.0000 C   0  0
   -3.9256    1.7551    0.0000 C   0  0
   -4.6383    2.1713    0.0000 N   0  0
   -5.3545    1.7598    0.0000 C   0  0
   -5.3580    0.9322    0.0000 C   0  0
   -4.6354    2.9963    0.0000 C   0  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
 20 25  2  0
  9 10  2  0
 24 21  2  0
 21 18  1  0
  2  3  1  0
 21 22  1  0
 24 25  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
  1  2  2  0
  1 28  1  0
 13 14  2  0
 28 29  1  0
 29 30  1  0
 14  9  1  0
  4  7  1  0
  3  4  2  0
 15 16  3  0
 13 15  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7  8  2  0
 32 35  1  0
M  END

><pIC50 value against TTDC00077>
6.69897000433602

><pIC50 value against TTDC00178>
8.44369749923271

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
   16.7152  -16.3291    0.0000 C   0  0
   16.7141  -17.1565    0.0000 C   0  0
   17.4289  -17.5694    0.0000 C   0  0
   18.1453  -17.1560    0.0000 C   0  0
   18.1425  -16.3255    0.0000 C   0  0
   17.4271  -15.9164    0.0000 C   0  0
   18.8605  -17.5674    0.0000 C   0  0
   19.5743  -17.1538    0.0000 C   0  0
   20.2894  -17.5652    0.0000 C   0  0
   20.2860  -18.3886    0.0000 C   0  0
   21.0003  -18.7999    0.0000 N   0  0
   21.7151  -18.3862    0.0000 C   0  0
   21.7111  -17.5569    0.0000 C   0  0
   20.9963  -17.1494    0.0000 C   0  0
   22.4191  -17.1391    0.0000 C   0  0
   23.1315  -16.7230    0.0000 N   0  0
   20.9907  -16.3244    0.0000 N   0  0
   21.7024  -15.9071    0.0000 C   0  0
   22.4155  -16.3183    0.0000 C   0  0
   23.1267  -15.9017    0.0000 C   0  0
   21.6911  -15.0874    0.0000 C   0  0
   20.9716  -14.6836    0.0000 C   0  0
   22.5671  -13.8536    0.0000 C   0  0
   22.3993  -14.6684    0.0000 C   0  0
   23.1234  -15.0791    0.0000 C   0  0
   23.7370  -14.5161    0.0000 N   0  0
   23.3900  -13.7593    0.0000 C   0  0
   16.0007  -15.9168    0.0000 C   0  0
   16.0005  -15.0918    0.0000 N   0  0
   16.7185  -14.6747    0.0000 C   0  0
   16.7202  -13.8533    0.0000 C   0  0
   16.0075  -13.4371    0.0000 C   0  0
   15.2913  -13.8485    0.0000 C   0  0
   15.2879  -14.6761    0.0000 C   0  0
   16.0104  -12.6121    0.0000 N   0  0
   15.2974  -12.1970    0.0000 C   0  0
   16.7264  -12.2021    0.0000 C   0  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
 20 25  2  0
  9 10  2  0
 24 21  2  0
 21 18  1  0
  2  3  1  0
 21 22  1  0
 24 25  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
  1  2  2  0
  1 28  1  0
 13 14  2  0
 28 29  1  0
 29 30  1  0
 14  9  1  0
  4  7  1  0
  3  4  2  0
 15 16  3  0
 13 15  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7  8  2  0
 32 35  1  0
 14 17  1  0
 35 36  1  0
 35 37  1  0
M  END

><pIC50 value against TTDC00077>
7.79588001734407

><pIC50 value against TTDC00178>
8.88605664769316

$$$$

          11280715262D 1   1.00000     0.00000     0

 38 45  0     1  0            999 V2000
    1.5375   -4.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8875   -3.4167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0500   -3.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3500   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -4.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8250   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1292   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -4.9792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5750   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -5.3917    0.0000 C   0  0  2  0  0  0           0  0  0
    0.3417   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -0.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8292   -6.2042    0.0000 N   0  3  3  0  0  0           0  0  0
    1.6750   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -0.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2500   -5.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3625   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5500   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -4.1542    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 18 21  1  1     0  0
 22 12  1  0     0  0
 23 19  2  0     0  0
 10 24  1  1     0  0
  1 25  1  6     0  0
 26 13  1  0     0  0
 27 14  1  0     0  0
 28 16  1  0     0  0
 29 15  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 21  1  0     0  0
 33 24  1  0     0  0
 34 37  1  0     0  0
 35 36  1  0     0  0
 36 27  2  0     0  0
 37 26  2  0     0  0
  6 38  1  6     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
  3  5  1  0     0  0
  8 16  1  0     0  0
 34 29  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 35 28  2  0     0  0
M  CHG  1  21   1
M  END

><pIC50 value against TTDC00077>
7.49485002168009

><pIC50 value against TTDC00178>
7.49485002168009

$$$$

          11280715362D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.3292    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -0.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8542    2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    2.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750    2.9708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -0.4792    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6042    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    1.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1750    2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417    3.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5667   -3.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.4667    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4417   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9042    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -0.0667    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  1  0     0  0
  6  3  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  2  1  0     0  0
 11 10  1  0     0  0
 12  6  1  0     0  0
 13  6  2  0     0  0
 14 22  1  0     0  0
 15 12  1  0     0  0
 16 13  1  0     0  0
 17  9  1  0     0  0
 18  5  2  0     0  0
 19  7  2  0     0  0
 20 14  2  0     0  0
 21  4  1  0     0  0
 22 29  1  0     0  0
 23 14  1  0     0  0
 24 10  2  0     0  0
 25 11  2  0     0  0
 26 21  1  0     0  0
 27 15  1  0     0  0
 28 16  1  0     0  0
 29 26  1  0     0  0
 30 17  1  0     0  0
 31 17  1  0     0  0
 32 24  1  0     0  0
 33 32  2  0     0  0
 34 27  2  0     0  0
 35 28  2  0     0  0
  7  8  1  0     0  0
 11  4  1  0     0  0
 33 25  1  0     0  0
 15 16  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00077>
7.69897000433602

><pIC50 value against TTDC00178>
7.69897000433602

$$$$

  SciTegic01181116592D

 45 48  0  0  0  0            999 V2000
   10.3351    1.0863    0.0000 C   0  0  2  0  0  0
   10.3351    0.2612    0.0000 C   0  0
   11.0478   -0.1451    0.0000 C   0  0  1  0  0  0
   11.7563    0.2612    0.0000 C   0  0  1  0  0  0
   11.7563    1.0863    0.0000 C   0  0  2  0  0  0
   11.0478    1.5050    0.0000 O   0  0
    8.9099    1.9113    0.0000 C   0  0  1  0  0  0
    8.9099    1.0863    0.0000 C   0  0  1  0  0  0
    9.6226    0.6799    0.0000 O   0  0
   10.3351    1.9113    0.0000 C   0  0
    9.6226    2.3301    0.0000 C   0  0
    8.1954    0.6747    0.0000 C   0  0
    8.1966   -0.1503    0.0000 C   0  0
    7.4821   -0.5659    0.0000 O   0  0
    8.9135   -1.3889    0.0000 C   0  0  2  0  0  0
    9.6291   -1.7984    0.0000 C   0  0
    8.1989   -1.8005    0.0000 C   0  0  1  0  0  0
    7.4833   -1.3910    0.0000 C   0  0
    8.2001   -2.6254    0.0000 O   0  0
   10.3436   -1.3869    0.0000 C   0  0
   11.0593   -1.7963    0.0000 O   0  0
   10.3424   -0.5618    0.0000 O   0  0
   12.4726    1.4988    0.0000 C   0  0  2  0  0  0
   13.1865    1.0821    0.0000 C   0  0
   13.1841    0.2570    0.0000 C   0  0
   13.8979   -0.1555    0.0000 C   0  0  1  0  0  0
   13.8955   -0.9805    0.0000 C   0  0
   13.1777   -1.3884    0.0000 C   0  0
   13.1750   -2.2127    0.0000 C   0  0
   13.8894   -2.6260    0.0000 C   0  0
   14.6080   -2.2133    0.0000 C   0  0
   14.6073   -1.3903    0.0000 C   0  0
   15.3215   -0.9743    0.0000 Br  0  0
   12.4585   -2.6207    0.0000 O   0  0
   14.6143    0.2528    0.0000 O   0  0
   15.3281   -0.1597    0.0000 C   0  0
   12.4708   -0.1503    0.0000 C   0  0
   11.7499    1.9113    0.0000 H   0  0
   11.0409   -0.9702    0.0000 H   0  0
    8.9057    0.2612    0.0000 O   0  0
    8.9123   -0.5639    0.0000 O   0  0
   12.4750    2.3238    0.0000 C   0  0
    8.1936    2.3238    0.0000 C   0  0
   11.0515    2.3238    0.0000 C   0  0
   10.3279    2.7364    0.0000 C   0  0
 20 22  1  0
  1 10  1  0
  5 23  1  0
 10 11  1  0
 23 24  1  0
  4  5  1  0
 24 25  1  0
  8 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
  7  8  1  0
 28 29  1  0
 13 14  2  0
 29 30  2  0
 13 41  1  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
  1  2  1  6
 32 33  1  0
 15 16  1  0
 29 34  1  0
  1  6  1  0
 26 35  1  6
 15 17  1  0
 35 36  1  0
  2  3  1  0
  4 37  1  1
 17 18  1  0
  5 38  1  1
  3 22  1  0
  3  4  1  0
  3 39  1  6
 17 19  1  6
  8 40  1  6
  7 11  1  0
 15 41  1  6
 16 20  1  0
 23 42  1  1
  8  9  1  0
  7 43  1  6
 20 21  2  0
 10 44  1  0
  9  1  1  0
 10 45  1  0
M  END

><pIC50 value against TTDC00077>
9.38721614328026

><pIC50 value against TTDC00178>
9.79588001734407

$$$$

  Mrv0541 04051115152D          

 17 18  0  0  0  0            999 V2000
   -0.7086    0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230    1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086    1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204    1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    1.5217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204    0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086   -0.5408    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336   -0.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -0.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086   -1.3658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204   -3.0158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
 10  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END

><pIC50 value against TTDC00077>
5.15490195998574

><pIC50 value against TTDC00178>
5.15490195998574

$$$$

          11280715092D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   -0.8583    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208    4.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1708    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958    4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8875    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000    3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458    3.6250    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4000    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    3.0083    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6333    3.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    1.5250    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  1  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9 11  1  0     0  0
 10 13  1  0     0  0
 11 14  2  0     0  0
 12  7  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  7  2  0     0  0
 16  4  2  0     0  0
 17 12  1  0     0  0
 18 15  1  0     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 21 11  1  0     0  0
  5  3  1  0     0  0
 10  9  2  0     0  0
 17 18  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.60205999132796

><pIC50 value against TTDC00178>
5.60205999132796

$$$$

  SciTegic01161211243D

 35 40  0  0  0  0            999 V2000
    2.6818   -3.2153    0.0000 C   0  0
    1.9524   -4.5056    0.0000 C   0  0
    2.0354    0.6089    0.0000 N   0  0
    2.1572   -1.8093    0.0000 C   0  0
    2.9748   -0.5567    0.0000 C   0  0
    0.4624   -4.6853    0.0000 C   0  0
    2.9798   -5.5985    0.0000 C   0  0
    4.1479   -3.4711    0.0000 C   0  0
    4.3367   -4.9591    0.0000 N   0  0
   -0.4163   -3.5142    0.0000 C   0  0
    0.6959   -1.3917    0.0000 C   0  0
   -1.8304   -4.0225    0.0000 N   0  0
    0.6437    0.0870    0.0000 C   0  0
   -0.3420   -5.9232    0.0000 C   0  0
    2.5921    1.9832    0.0000 C   0  0
   -1.7802   -5.5150    0.0000 C   0  0
    4.4536   -0.3479    0.0000 C   0  0
    4.0708    2.2442    0.0000 C   0  0  2  0  0  0
    5.0451    1.0438    0.0000 C   0  0  2  0  0  0
    6.3672    3.0792    0.0000 N   0  0
    4.8885    3.5141    0.0000 C   0  0
    6.4368    1.5831    0.0000 C   0  0
    5.0159   -2.6425    0.0000 O   0  0
    2.7556   -6.7774    0.0000 O   0  0
   -2.8234   -3.3488    0.0000 C   0  0
   -0.5741   -2.1572    0.0000 C   0  0
   -0.6611    0.8176    0.0000 C   0  0
   10.0476   -1.5334    0.0000 Cl  0  0
    0.0411   -7.3776    0.0000 C   0  0
    7.3111    3.8203    0.0000 C   0  0
   -2.8703   -6.5511    0.0000 C   0  0
   -1.8788   -1.4265    0.0000 C   0  0
   -1.9484    0.0348    0.0000 C   0  0
   -1.0539   -8.4313    0.0000 C   0  0
   -2.4921   -8.0230    0.0000 C   0  0
  1  2  2  0
  1  4  1  0
  3  5  1  0
  4  5  2  0
  2  6  1  0
  2  7  1  0
  1  8  1  0
  7  9  1  0
  8  9  1  0
  6 10  2  0
  4 11  1  0
 10 12  1  0
  3 13  1  0
 11 13  2  0
  6 14  1  0
  3 15  1  0
 12 16  1  0
 14 16  2  0
  5 17  1  0
 15 18  1  0
 17 19  1  0
 18 19  1  0
 18 21  1  1
 20 21  1  0
 19 22  1  6
 20 22  1  0
  8 23  2  0
  7 24  2  0
 12 25  1  0
 11 26  1  0
 13 27  1  0
 14 29  1  0
 20 30  1  0
 16 31  1  0
 26 32  2  0
 27 33  2  0
 32 33  1  0
 29 34  2  0
 31 35  2  0
 34 35  1  0
M  END

><pIC50 value against TTDC00077>
8.30102999566398

><pIC50 value against TTDC00178>
8.30102999566398

$$$$

  SciTegic01161211242D

 39 44  0  0  0  0            999 V2000
   10.1521   -0.4361    0.0000 C   0  0
    9.8834   -1.2187    0.0000 C   0  0
   10.4271   -1.8396    0.0000 C   0  0
   10.9586   -0.2752    0.0000 C   0  0
   12.3355   -0.9036    0.0000 O   0  0
   11.5034   -0.8930    0.0000 C   0  0
   11.2371   -1.6820    0.0000 C   0  0
   11.9063   -2.1781    0.0000 C   0  0
   12.5822   -1.6948    0.0000 C   0  0
   13.3022   -2.0987    0.0000 C   0  0
   13.3090   -2.9231    0.0000 C   0  0
   14.0266   -3.3277    0.0000 N   0  0
   14.7374   -2.9077    0.0000 C   0  0
   14.7258   -2.0789    0.0000 C   0  0
   14.0077   -1.6781    0.0000 C   0  0
   15.4311   -1.6596    0.0000 C   0  0
   16.1393   -1.2372    0.0000 N   0  0
   13.9959   -0.8536    0.0000 N   0  0
   14.7040   -0.4311    0.0000 C   0  0
   15.4205   -0.8373    0.0000 C   0  0
   16.1282   -0.4155    0.0000 C   0  0
   14.6871    0.3876    0.0000 C   0  0
   13.9651    0.7859    0.0000 C   0  0
   15.5552    1.6243    0.0000 C   0  0
   15.3918    0.8117    0.0000 C   0  0
   16.1153    0.4058    0.0000 C   0  0
   16.7241    0.9696    0.0000 N   0  0
   16.3747    1.7221    0.0000 C   0  0
    9.0590   -1.2505    0.0000 C   0  0
    8.6196   -0.5527    0.0000 N   0  0
    9.0055    0.1785    0.0000 C   0  0
    8.5696    0.8743    0.0000 C   0  0
    7.7451    0.8468    0.0000 N   0  0
    7.3584    0.1174    0.0000 C   0  0
    7.7962   -0.5845    0.0000 C   0  0
    7.3083    1.5462    0.0000 S   0  0
    6.8885    2.2656    0.0000 O   0  0
    7.7131    2.2656    0.0000 O   0  0
    6.8996    0.8300    0.0000 C   0  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
 21 26  2  0
  6  7  1  0
 25 22  2  0
 22 19  1  0
 10 11  1  0
 22 23  1  0
 25 26  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  7  2  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 13 14  2  0
  2 29  1  0
  1  2  2  0
 29 30  1  0
 30 31  1  0
 14 15  1  0
 15 10  2  0
 10  9  1  0
  6  4  2  0
  5  6  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 16 17  3  0
 33 36  1  0
 14 16  1  0
 36 37  2  0
  7  8  1  0
 36 38  2  0
 15 18  1  0
 36 39  1  0
M  END

><pIC50 value against TTDC00077>
6.86012091359876

><pIC50 value against TTDC00178>
7.82390874094432

$$$$

  CDK    6/4/10,11:41

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.0306  -12.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318  -13.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830  -13.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994  -13.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812  -12.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977  -12.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133  -12.0474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773  -11.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540  -11.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451  -12.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465  -13.8381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471  -14.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620  -15.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630  -15.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483  -16.3114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313  -15.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338  -15.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827  -14.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960  -14.2404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756  -14.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909  -15.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6045  -14.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196  -15.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0364  -14.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413  -15.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7521  -15.8873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418  -16.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224  -15.8940    0.0000 C   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 
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 23 28  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.65757731917779

><pIC50 value against TTDC00178>
8

$$$$

          11280715152D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    5.4292   -5.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8667   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0875   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -1.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7417   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9500   -7.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3500   -7.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1542   -8.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7417   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -7.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9375   -8.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -9.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -4.7542    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  2  2  0     0  0
  5  3  2  0     0  0
  6  7  2  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9 10  2  0     0  0
 10  1  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13 16  1  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16  7  1  0     0  0
 17 15  1  0     0  0
 18 17  1  0     0  0
 19 11  2  0     0  0
 20 18  2  0     0  0
 21 18  1  0     0  0
 22 29  1  0     0  0
 23  9  1  0     0  0
 24 10  1  0     0  0
 25 28  1  0     0  0
 26 12  1  0     0  0
 27 14  1  0     0  0
 28 21  1  0     0  0
 29 25  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
 32 33  1  0     0  0
 33 24  2  0     0  0
 34 26  2  0     0  0
 35 27  2  0     0  0
  9  4  1  0     0  0
 32 23  2  0     0  0
  5  6  1  0     0  0
 14 12  2  0     0  0
 13 11  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.45593195564972

><pIC50 value against TTDC00178>
6.45593195564972

$$$$

          11280715092D 1   1.00000     0.00000     0

 17 19  0     0  0            999 V2000
   -0.0458    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125    3.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6375    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125    3.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0833    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1375    2.7250    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3792    0.9708    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.7833    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125    2.1083    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8250    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125    0.3375    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
   -2.6000    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.3542    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  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  7  2  0     0  0
 12  4  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15  8  2  0     0  0
 16 11  1  0     0  0
 17 15  1  0     0  0
  5  3  1  0     0  0
 17 14  2  0     0  0
 13 16  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6

><pIC50 value against TTDC00178>
6

$$$$

  CDK    6/4/10,11:41

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.6569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706    0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    2.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    2.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649    3.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416    3.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423    2.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410    0.8607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244   -1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -1.6128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562   -1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703    0.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836    0.4584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883    0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    0.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462    0.0445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386    1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6524    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015   -0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727    1.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 29  1  1  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.92081875395237

><pIC50 value against TTDC00178>
8.13076828026902

$$$$

  CDK    9/16/09,10:0

 32 36  0  0  0  0  0  0  0  0999 V2000
   11.7250    2.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7238    1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4383    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1543    1.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4365    2.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1526    2.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7679    3.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4320    3.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6092    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0108    2.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0094    1.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0088    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0076   -1.2579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7243   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7218   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347    0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1465    0.8120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2933   -0.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2947   -0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5079    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0200   -0.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5055   -1.0986    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1980   -0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9638    0.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494   -0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9649   -1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5530    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669    1.7189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5562    2.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7914    1.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
 15 12  1  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  3  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  5  1  1  0  0  0  0 
  1 10  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  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 19  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 
 21 23  1  0  0  0  0 
 18 13  2  0  0  0  0 
 25 29  1  0  0  0  0 
  1  2  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 
  3  4  2  0  0  0  0 
 30 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.58502665202918

><pIC50 value against TTDC00178>
8.1249387366083

$$$$

  SciTegic01161211252D

 35 39  0  0  0  0            999 V2000
    6.8293    1.4537    0.0000 N   0  0
    7.5543    1.0488    0.0000 C   0  0
    8.2617    1.4661    0.0000 C   0  0
    8.2563    2.2915    0.0000 N   0  0
    7.5372    2.6977    0.0000 C   0  0
    6.8235    2.2787    0.0000 C   0  0
    8.9675    2.7096    0.0000 C   0  0
    5.4069   -0.1958    0.0000 C   0  0
    5.4057   -1.0232    0.0000 C   0  0
    6.1206   -1.4360    0.0000 C   0  0
    6.8370   -1.0227    0.0000 C   0  0
    6.8341   -0.1922    0.0000 C   0  0
    6.1188    0.2170    0.0000 C   0  0
    7.5521   -1.4341    0.0000 C   0  0
    8.2659   -1.0204    0.0000 C   0  0
    8.9811   -1.4318    0.0000 C   0  0
    8.9777   -2.2553    0.0000 C   0  0
    9.6920   -2.6666    0.0000 N   0  0
   10.4068   -2.2529    0.0000 C   0  0
   10.4028   -1.4236    0.0000 C   0  0
    9.6880   -1.0160    0.0000 C   0  0
   11.1108   -1.0058    0.0000 C   0  0
   11.8232   -0.5897    0.0000 N   0  0
    9.6824   -0.1911    0.0000 N   0  0
   10.3941    0.2262    0.0000 C   0  0
   11.1071   -0.1850    0.0000 C   0  0
   11.8183    0.2316    0.0000 C   0  0
   10.3827    1.0460    0.0000 C   0  0
    9.6633    1.4497    0.0000 C   0  0
   11.2588    2.2797    0.0000 C   0  0
   11.0909    1.4649    0.0000 C   0  0
   11.8151    1.0542    0.0000 C   0  0
   12.4287    1.6172    0.0000 N   0  0
   12.0816    2.3740    0.0000 C   0  0
    6.1163    1.0420    0.0000 C   0  0
  8  9  2  0
 17 18  1  0
  2  3  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  3  4  1  0
 20 21  2  0
 21 16  1  0
 10 11  2  0
  4  5  1  0
 22 23  3  0
 20 22  1  0
 11 12  1  0
 21 24  1  0
  5  6  1  0
 24 25  1  0
 12 13  2  0
 25 26  2  0
 13  8  1  0
 26 27  1  0
 27 32  2  0
  1  2  1  0
 31 28  2  0
 28 25  1  0
 11 14  1  0
 28 29  1  0
 31 32  1  0
  4  7  1  0
 14 15  2  0
 15 16  1  0
  1  6  1  0
 30 31  1  0
 32 33  1  0
 33 34  1  0
 34 30  2  0
 16 17  2  0
 13 35  1  0
 35  1  1  0
M  END

><pIC50 value against TTDC00077>
7.61978875828839

><pIC50 value against TTDC00178>
8.85387196432176

$$$$

  SciTegic01161211252D

 39 43  0  0  0  0            999 V2000
   11.9627   -7.8195    0.0000 S   0  0
   11.2584   -8.2347    0.0000 N   0  0
   10.5449   -7.8300    0.0000 C   0  0
    9.8305   -8.2504    0.0000 C   0  0
    9.8416   -9.0699    0.0000 N   0  0
   10.5525   -9.4748    0.0000 C   0  0
   11.2666   -9.0572    0.0000 C   0  0
    9.1391   -9.4951    0.0000 C   0  0
   12.6724   -5.7482    0.0000 C   0  0
   12.6724   -6.5732    0.0000 C   0  0
   13.3921   -6.9835    0.0000 C   0  0
   14.0981   -6.5732    0.0000 C   0  0
   14.0981   -5.7482    0.0000 C   0  0
   13.3921   -5.3379    0.0000 C   0  0
   14.8061   -6.9847    0.0000 C   0  0
   14.8044   -7.8109    0.0000 C   0  0
   15.5170   -8.2313    0.0000 C   0  0
   15.5170   -9.0542    0.0000 C   0  0
   16.2242   -9.4655    0.0000 N   0  0
   16.9391   -9.0563    0.0000 C   0  0
   16.9422   -8.2311    0.0000 C   0  0
   16.2253   -7.8194    0.0000 C   0  0
   16.2221   -6.9943    0.0000 N   0  0
   16.9430   -6.5768    0.0000 C   0  0
   17.6545   -6.9852    0.0000 C   0  0
   18.3657   -6.5776    0.0000 C   0  0
   16.9395   -5.7498    0.0000 C   0  0
   17.6519   -5.3397    0.0000 C   0  0
   18.3653   -5.7517    0.0000 C   0  0
   18.9755   -5.1972    0.0000 N   0  0
   18.6350   -4.4542    0.0000 C   0  0
   17.8265   -4.5400    0.0000 C   0  0
   16.2224   -5.3370    0.0000 C   0  0
   11.9598   -6.9937    0.0000 C   0  0
   14.8079   -9.4637    0.0000 C   0  0
   12.5402   -8.3966    0.0000 O   0  0
   12.7201   -7.5041    0.0000 O   0  0
   17.6590   -7.8101    0.0000 C   0  0
   18.3734   -8.2155    0.0000 N   0  0
  1  2  1  0
 19 20  2  0
  2  7  1  0
 20 21  1  0
  3  4  1  0
 21 22  2  0
 22 17  1  0
  4  5  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
  9 14  2  0
 24 25  2  0
 10 11  2  0
 25 26  1  0
 26 29  2  0
 11 12  1  0
 28 27  2  0
 27 24  1  0
 28 29  1  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
 12 15  1  0
  2  3  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 28  1  0
 15 16  2  0
 27 33  1  0
  5  8  1  0
 10 34  1  0
 34  1  1  0
 16 17  1  0
 18 35  1  0
  9 10  1  0
  1 36  2  0
 17 18  2  0
  1 37  2  0
 18 19  1  0
 21 38  1  0
 38 39  3  0
M  END

><pIC50 value against TTDC00077>
7.01322826573375

><pIC50 value against TTDC00178>
8.35654732351381

$$$$

  CDK    9/16/09,10:8
 
 29 32  0  0  0  0  0  0  0  0999 V2000
   -0.8036    1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802    0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275    1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220    2.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317    3.4030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    2.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    2.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -2.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852   -1.1540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   -0.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868    0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391   -2.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560   -3.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -1.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   -1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    0.1211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205    1.7461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    0.9756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  7  2  0  0  0  0 
  6  4  2  0  0  0  0 
  4  1  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 13 16  1  0  0  0  0 
 10 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 21 26  1  0  0  0  0 
 26  2  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  3  0  0  0  0 
  3 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.16115090926274

><pIC50 value against TTDC00178>
8.27572413039921

$$$$

  CDK    6/4/10,11:41

 30 33  0  0  0  0  0  0  0  0999 V2000
   17.8179    3.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8167    2.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5315    2.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2479    2.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5297    3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2462    3.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8618    3.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5258    4.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7025    4.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1034    3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1020    2.1522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1014    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3865    0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3855    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1002   -0.3211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8172    0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8147    0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5312    1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2445    1.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6729    1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9576    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2440    1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5289    0.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8152    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1001    0.9249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3871    1.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6741    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6683    0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3818   -0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1011    0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
 25 30  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.0268721464003

><pIC50 value against TTDC00178>
7.72124639904717

$$$$

          11280715092D 1   1.00000     0.00000     0

 64 71  0     1  0            999 V2000
    2.6375   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000    0.4333    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8125    0.8458    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3500   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -4.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1000    2.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125    1.6583    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9250   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7750   -4.6917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7750   -5.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8250   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -5.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667   -7.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125    3.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6750   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1167   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0667   -6.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6375   -6.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5875    0.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5375   -5.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4625   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4125   -8.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6625    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6250   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6500    3.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2500    2.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6125   -3.0167    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  1     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  9  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14 13  1  0     0  0
 15 12  1  0     0  0
 16  6  2  0     0  0
 17 26  1  0     0  0
 18  5  1  0     0  0
 19 24  1  0     0  0
 20 15  1  0     0  0
 21 17  1  0     0  0
 22 29  2  0     0  0
 23 30  1  0     0  0
 24 11  2  0     0  0
 10 25  1  6     0  0
 26 14  1  0     0  0
 13 27  1  6     0  0
 28 35  1  0     0  0
 29 37  1  0     0  0
 30 36  2  0     0  0
 31 34  2  0     0  0
 32  9  2  0     0  0
 33 16  1  0     0  0
 34 21  1  0     0  0
 35 20  2  0     0  0
 36 20  1  0     0  0
 37 21  2  0     0  0
 38 25  2  0     0  0
 39 27  2  0     0  0
 40 39  1  0     0  0
 41 38  1  0     0  0
 42 33  2  0     0  0
 43 49  1  0     0  0
 44 50  1  0     0  0
 45 15  2  0     0  0
 46 17  2  0     0  0
 47 25  1  0     0  0
 48 27  1  0     0  0
 49 48  2  0     0  0
 50 47  2  0     0  0
 51 11  1  0     0  0
 52 16  1  0     0  0
 53 23  1  0     0  0
 54 22  1  0     0  0
 55 19  1  0     0  0
 56 30  1  0     0  0
 57 31  1  0     0  0
 58 28  1  0     0  0
 59 29  1  0     0  0
 60 41  1  0     0  0
 61 40  1  0     0  0
 62 44  1  0     0  0
 63 42  1  0     0  0
 64 43  1  0     0  0
  5 19  2  0     0  0
  8 10  1  0     0  0
 14 18  1  0     0  0
 42 32  1  0     0  0
 23 28  2  0     0  0
 44 41  2  0     0  0
 43 40  2  0     0  0
 22 31  1  0     0  0
M  END

><pIC50 value against TTDC00077>
5.39794000867204

><pIC50 value against TTDC00178>
5.39794000867204

$$$$

  CDK    9/16/09,10:8

 33 37  0  0  0  0  0  0  0  0999 V2000
   -1.7951  -16.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963  -16.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815  -17.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650  -16.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679  -16.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833  -15.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076  -15.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065  -14.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202  -14.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355  -14.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327  -15.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184  -16.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857  -14.8439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725  -14.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411  -14.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538  -14.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787  -13.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033  -12.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311  -13.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489  -13.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630  -13.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226  -12.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962  -13.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450  -15.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602  -15.2488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507  -14.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520  -13.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3671  -13.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3684  -12.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996  -11.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9557  -11.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7808  -11.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0406  -11.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12  7  1  0  0  0  0 
  1  7  1  0  0  0  0 
  6 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 20  2  0  0  0  0 
 19 17  2  0  0  0  0 
 17 14  1  0  0  0  0 
 19 20  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 18  2  0  0  0  0 
 17 23  1  0  0  0  0 
  5 24  1  0  0  0  0 
 24 25  3  0  0  0  0 
 10 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 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 
 33 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.55284196865778

><pIC50 value against TTDC00178>
8.34678748622466

$$$$

  CDK    6/4/10,11:41

 30 33  0  0  0  0  0  0  0  0999 V2000
   14.5277   -8.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5266   -9.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414  -10.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9578   -9.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2396   -8.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9561   -8.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5718   -8.2942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2357   -7.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4125   -7.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8132   -8.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8118  -10.0851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8111  -10.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0962  -11.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0952  -12.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8099  -12.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5271  -12.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5245  -11.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2411  -10.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9544  -10.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3825  -10.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673  -11.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9536  -10.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2383  -11.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5246  -10.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323  -10.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1051  -10.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1015  -10.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8157  -11.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8274   -8.8381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 30  1  1  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.58502665202918

><pIC50 value against TTDC00178>
8.74472749489669

$$$$

          05140812122D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
   -5.3318   -6.8895    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3493   -7.7169    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6445   -8.1437    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6143   -6.4907    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9041   -6.9134    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9199   -7.7449    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1339   -8.0166    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6325   -7.3534    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6248   -5.4687    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9377   -5.0585    0.0000 C   0  0  2  0  0  0           0  0  0
   -5.3445   -5.0652    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2173   -5.4605    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9497   -4.2336    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.2413   -3.8107    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6701   -3.8315    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2053   -6.2855    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5089   -5.0377    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7885   -5.4398    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.0801   -5.0170    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3597   -5.4190    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7765   -6.2647    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1082   -6.6692    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4253   -6.6646    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7460   -8.7447    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9215   -8.7728    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4849   -8.0729    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6603   -8.1011    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2237   -7.4010    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6008   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 13 15  1  0     0  0
  6  7  1  0     0  0
 12 16  2  0     0  0
  7  8  1  0     0  0
 12 17  1  0     0  0
  8 22  2  0     0  0
 17 18  1  0     0  0
 22  5  1  0     0  0
 18 19  1  6     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  9  1  0     0  0
 18 21  1  0     0  0
  4  1  1  0     0  0
  9 10  1  0     0  0
 21 23  1  0     0  0
 22 23  1  0     0  0
  5  6  1  0     0  0
  7 24  1  0     0  0
  9 11  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 10 12  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  1     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00077>
7.82390874094432

><pIC50 value against TTDC00178>
7.92081875395237

$$$$

          11280715372D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    2.1000    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -0.5250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5375    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    2.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4292    2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -0.5125    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3500    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    1.1708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1042    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1042   -4.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9917    3.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.2542    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8042   -4.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1875    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667    0.5500    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  2  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14  5  1  0     0  0
 15 23  1  0     0  0
 16 12  1  0     0  0
 17 14  3  0     0  0
 18 13  1  0     0  0
 19  6  2  0     0  0
 20 15  2  0     0  0
 21  9  2  0     0  0
 22  4  1  0     0  0
 23 30  1  0     0  0
 24 15  1  0     0  0
 25 10  2  0     0  0
 26 11  2  0     0  0
 27 22  1  0     0  0
 28 16  1  0     0  0
 29 18  1  0     0  0
 30 27  1  0     0  0
 31 25  1  0     0  0
 32 26  1  0     0  0
 33 28  2  0     0  0
 34 29  2  0     0  0
 10 11  1  0     0  0
 16 18  2  0     0  0
 31 32  2  0     0  0
  9  8  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00077>
8.69897000433602

><pIC50 value against TTDC00178>
8.69897000433602

$$$$

          11280715312D 1   1.00000     0.00000     0

 32 39  0     1  0            999 V2000
   10.5917   -0.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6667   -0.5625    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2375    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0625    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3625    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042    2.7250    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3125   -1.4542    0.0000 C   0  0  2  0  0  0           0  0  0
    8.9792   -1.4542    0.0000 C   0  0  1  0  0  0           0  0  0
    9.6417   -0.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9167   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3542   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2917    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500    2.5333    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1542    2.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2292   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1000   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9667    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7750   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7042    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1375   -1.4542    0.0000 H   0  0  0  0  0  0           0  0  0
    8.1792   -1.2417    0.0000 H   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  6  2  0     0  0
  6  8  1  0     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13 14  1  0     0  0
 14 12  1  0     0  0
 15  2  1  0     0  0
 16  1  1  0     0  0
 17  7  1  0     0  0
 18 16  2  0     0  0
 19 10  2  0     0  0
 20  9  2  0     0  0
 21 22  1  0     0  0
 22 12  1  0     0  0
 23 15  2  0     0  0
 24 16  1  0     0  0
 25 18  1  0     0  0
 26 17  2  0     0  0
 27 24  2  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 23  1  0     0  0
 12 31  1  6     0  0
 13 32  1  6     0  0
  8 18  1  0     0  0
 21 13  1  0     0  0
 13  2  1  0     0  0
  7  5  1  0     0  0
 25 28  2  0     0  0
 17 15  1  0     0  0
 10 11  1  0     0  0
 30 29  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6.63827216398241

><pIC50 value against TTDC00178>
6.63827216398241

$$$$

          11280715262D 1   1.00000     0.00000     0

 43 50  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -5.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -5.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 20  1  0     0  0
 12 20  1  1     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 19  1  0     0  0
 25 19  2  0     0  0
 26 21  2  0     0  0
 27 24  1  0     0  0
 10 28  1  1     0  0
  1 29  1  6     0  0
 30 14  1  0     0  0
 31 15  1  0     0  0
 32 18  1  0     0  0
 33 17  1  0     0  0
 34 20  1  0     0  0
 35 27  1  0     0  0
 36 27  1  0     0  0
 37 27  1  0     0  0
 38 28  1  0     0  0
 39 40  1  0     0  0
 40 31  2  0     0  0
 41 30  2  0     0  0
 42 41  1  0     0  0
  6 43  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 33 42  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 39 32  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6.45593195564972

><pIC50 value against TTDC00178>
6.45593195564972

$$$$

  CDK    9/16/09,10:8

 36 40  0  0  0  0  0  0  0  0999 V2000
    0.7249  -10.4222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257   -9.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -9.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016   -9.5978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023  -10.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133  -10.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132  -14.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121  -15.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269  -15.7843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4433  -15.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4405  -14.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251  -14.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3008  -14.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019  -13.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882  -12.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728  -13.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757  -14.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900  -14.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226  -13.3063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359  -12.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494  -13.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8622  -12.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296  -12.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3117  -10.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1394  -11.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8573  -12.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4714  -11.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1310  -10.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122  -11.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1534  -14.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8686  -13.7113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577  -12.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564  -12.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413  -11.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400  -10.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -9.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  7 13  1  0  0  0  0 
 12 19  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 26  2  0  0  0  0 
 25 23  2  0  0  0  0 
 23 20  1  0  0  0  0 
 25 26  1  0  0  0  0 
 24 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 24  2  0  0  0  0 
 23 29  1  0  0  0  0 
 11 30  1  0  0  0  0 
 30 31  3  0  0  0  0 
 16 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
  7  8  2  0  0  0  0 
 35  1  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12  7  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
  1  2  1  0  0  0  0 
  4 36  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.95860731484177

><pIC50 value against TTDC00178>
7.72124639904717

$$$$

  CDK    9/16/09,9:51

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.2944  -25.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932  -25.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081  -26.3444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7245  -25.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216  -25.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063  -24.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819  -24.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831  -23.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693  -23.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540  -23.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568  -24.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712  -25.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038  -23.8664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323  -24.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452  -24.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389  -23.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439  -25.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279  -24.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250  -23.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170  -23.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306  -23.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433  -23.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108  -22.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4206  -22.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1397  -22.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466  -22.0601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4026  -21.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831  -21.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  3  0  0  0  0 
  5 14  1  0  0  0  0 
  7  8  2  0  0  0  0 
 10 16  1  0  0  0  0 
 11 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 
 16 19  1  0  0  0  0 
  9 10  2  0  0  0  0 
 13 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 
 22 25  2  0  0  0  0 
  5  6  2  0  0  0  0 
 24 23  2  0  0  0  0 
 23 20  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12  7  1  0  0  0  0 
  1  7  1  0  0  0  0 
  6  1  1  0  0  0  0 
  6 13  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 24  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.45593195564972

><pIC50 value against TTDC00178>
7.15490195998574

$$$$

  SciTegic01161211242D

 27 30  0  0  0  0            999 V2000
   13.8236    0.0084    0.0000 C   0  0
   13.8235   -0.8178    0.0000 C   0  0
   14.5378   -1.2291    0.0000 N   0  0
   15.2526   -0.8154    0.0000 C   0  0
   15.2486    0.0139    0.0000 C   0  0
   14.5338    0.4215    0.0000 C   0  0
   14.5302    1.2464    0.0000 N   0  0
   15.2442    1.6597    0.0000 C   0  0
   15.9577    1.2443    0.0000 C   0  0
   16.6712    1.6569    0.0000 C   0  0
   15.2402    2.4793    0.0000 C   0  0
   16.1219    3.7072    0.0000 C   0  0
   15.9508    2.8943    0.0000 C   0  0
   16.6722    2.4809    0.0000 C   0  0
   17.2874    3.0406    0.0000 N   0  0
   16.9441    3.7979    0.0000 C   0  0
   14.5237    2.8882    0.0000 C   0  0
   15.9610    0.4300    0.0000 C   0  0
   16.6690    0.8478    0.0000 N   0  0
   13.1085    0.4197    0.0000 C   0  0
   12.3946    0.0061    0.0000 C   0  0
   11.6802    0.4252    0.0000 C   0  0
   11.6820    1.2479    0.0000 C   0  0
   10.9678    1.6592    0.0000 C   0  0
   10.2530    1.2455    0.0000 C   0  0
   10.2569    0.4163    0.0000 C   0  0
   10.9718    0.0087    0.0000 C   0  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
  7  8  1  0
 11 17  1  0
  5 18  1  0
  8  9  2  0
 18 19  3  0
  4  5  1  0
  1 20  1  0
  9 10  1  0
 20 21  2  0
 10 14  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 13 11  2  0
 23 24  1  0
 11  8  1  0
 24 25  2  0
 13 14  1  0
 25 26  1  0
  5  6  2  0
 26 27  2  0
 27 22  1  0
M  END

><pIC50 value against TTDC00077>
7.14266750356873

><pIC50 value against TTDC00178>
8.08092190762393

$$$$

  CDK    6/4/10,11:41

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.1850   -9.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1838  -10.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8985  -10.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6150  -10.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8967   -9.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6132   -9.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2288   -9.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8928   -8.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0696   -8.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4705   -9.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4691  -10.8842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4685  -11.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7536  -12.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7526  -12.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4672  -13.3575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1843  -12.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1818  -12.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8983  -11.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6115  -11.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400  -11.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3247  -12.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6111  -11.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8960  -12.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1823  -11.7003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5042  -12.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7139  -11.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2463  -10.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4099  -11.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6404  -10.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8240  -10.4423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.2518119729938

><pIC50 value against TTDC00178>
8.44369749923271

$$$$

  SciTegic01161211242D

 32 36  0  0  0  0            999 V2000
   -3.5141  -11.7613    0.0000 C   0  0
   -3.7821  -12.5440    0.0000 C   0  0
   -3.2388  -13.1655    0.0000 C   0  0
   -2.7071  -11.6003    0.0000 C   0  0
   -1.3296  -12.2290    0.0000 O   0  0
   -2.1620  -12.2184    0.0000 C   0  0
   -2.4284  -13.0078    0.0000 C   0  0
   -1.7589  -13.5041    0.0000 C   0  0
   -1.0827  -13.0206    0.0000 C   0  0
   -0.3624  -13.4247    0.0000 C   0  0
   -0.3556  -14.2495    0.0000 C   0  0
    0.3624  -14.6543    0.0000 N   0  0
    1.0734  -14.2341    0.0000 C   0  0
    1.0619  -13.4049    0.0000 C   0  0
    0.3434  -13.0039    0.0000 C   0  0
    1.7675  -12.9854    0.0000 C   0  0
    2.4760  -12.5628    0.0000 N   0  0
    0.3316  -12.1790    0.0000 N   0  0
    1.0401  -11.7563    0.0000 C   0  0
    1.7568  -12.1627    0.0000 C   0  0
    2.4649  -11.7407    0.0000 C   0  0
    1.0231  -10.9372    0.0000 C   0  0
    0.3008  -10.5387    0.0000 C   0  0
    1.8917   -9.6999    0.0000 C   0  0
    1.7282  -10.5129    0.0000 C   0  0
    2.4520  -10.9190    0.0000 C   0  0
    3.0610  -10.3549    0.0000 N   0  0
    2.7115   -9.6021    0.0000 C   0  0
   -4.6076  -12.5491    0.0000 C   0  0
   -5.0243  -11.8370    0.0000 N   0  0
   -5.8493  -11.8419    0.0000 C   0  0
   -4.6160  -11.1202    0.0000 C   0  0
 10  9  1  0
  6  4  2  0
  5  6  1  0
 16 17  3  0
 14 16  1  0
  7  8  1  0
 15 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
 21 26  2  0
  6  7  1  0
 25 22  2  0
 22 19  1  0
 10 11  1  0
 22 23  1  0
 25 26  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  7  2  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 13 14  2  0
  2 29  1  0
  1  2  2  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
 15 10  2  0
 30 32  1  0
M  END

><pIC50 value against TTDC00077>
7.35654732351381

><pIC50 value against TTDC00178>
8.19382002601611

$$$$

  CDK    9/16/09,10:8

 34 37  0  0  0  0  0  0  0  0999 V2000
   -0.7368  -24.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380  -25.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231  -25.7260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933  -25.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904  -24.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249  -24.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493  -24.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481  -23.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618  -22.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772  -23.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744  -24.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600  -24.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274  -23.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858  -22.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994  -23.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121  -22.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796  -22.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616  -20.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894  -21.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073  -22.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214  -21.4532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809  -20.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378  -21.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034  -24.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185  -23.6530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5923  -22.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936  -22.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087  -21.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100  -20.7752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960  -20.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950  -19.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800  -19.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789  -18.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660  -19.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12  7  1  0  0  0  0 
  1  7  1  0  0  0  0 
  6 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 20  2  0  0  0  0 
 19 17  2  0  0  0  0 
 17 14  1  0  0  0  0 
 19 20  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 18  2  0  0  0  0 
 17 23  1  0  0  0  0 
  5 24  1  0  0  0  0 
 24 25  3  0  0  0  0 
 10 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
  1  2  2  0  0  0  0 
 31 32  1  0  0  0  0 
  2  3  1  0  0  0  0 
 32 33  1  0  0  0  0 
  3  4  2  0  0  0  0 
 32 34  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.74472749489669

><pIC50 value against TTDC00178>
8.22914798835786

$$$$

  CDK    6/4/10,11:41

 32 35  0  0  0  0  0  0  0  0999 V2000
   13.7849   -2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7837   -3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4985   -4.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2149   -3.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4967   -2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2131   -2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8288   -2.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4928   -1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6696   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0704   -2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0690   -4.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0684   -4.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3536   -5.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3526   -6.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0671   -6.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7842   -6.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7817   -5.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4983   -4.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2114   -4.4412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6399   -4.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9247   -5.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2110   -4.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4959   -5.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823   -4.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7900   -4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -3.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3628   -4.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593   -4.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0733   -5.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507   -3.6035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553   -2.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 30 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.2518119729938

><pIC50 value against TTDC00178>
8.30980391997149

$$$$

          11280715142D 1   1.00000     0.00000     0

 37 43  0     0  0            999 V2000
    5.8042   -6.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2417   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -6.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4625   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -8.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -9.5125    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3667   -3.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3250   -9.1375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5417   -9.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7250   -9.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1167   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -9.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -9.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -6.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917  -10.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -8.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -9.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -6.2542    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  2  2  0     0  0
  5  3  2  0     0  0
  6  7  2  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9 10  2  0     0  0
 10  1  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13 16  1  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16  7  1  0     0  0
 17 15  1  0     0  0
 18 17  1  0     0  0
 19 27  1  0     0  0
 20 11  2  0     0  0
 21 18  2  0     0  0
 22 32  1  0     0  0
 23 18  1  0     0  0
 24  9  1  0     0  0
 25 10  1  0     0  0
 26 23  1  0     0  0
 27 26  1  0     0  0
 28 12  1  0     0  0
 29 14  1  0     0  0
 30 19  1  0     0  0
 31 19  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 35  1  0     0  0
 35 25  2  0     0  0
 36 28  2  0     0  0
 37 29  2  0     0  0
  9  4  1  0     0  0
 34 24  2  0     0  0
  5  6  1  0     0  0
 14 12  2  0     0  0
 13 11  1  0     0  0
 36 37  1  0     0  0
 33 22  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.04575749056067

><pIC50 value against TTDC00178>
6.04575749056067

$$$$

  SciTegic01161211242D

 31 35  0  0  0  0            999 V2000
   -0.7299  -17.3850    0.0000 C   0  0
   -0.9464  -16.5855    0.0000 C   0  0
   -1.7737  -16.5443    0.0000 C   0  0
   -2.0685  -17.3185    0.0000 C   0  0
   -1.4233  -17.8380    0.0000 O   0  0
   -0.0139  -17.7975    0.0000 C   0  0
   -0.0151  -18.6244    0.0000 C   0  0
    1.4153  -18.6239    0.0000 C   0  0
    1.4124  -17.7939    0.0000 C   0  0
    0.6975  -17.3849    0.0000 C   0  0
    1.4185  -16.1654    0.0000 C   0  0
    2.1204  -16.5967    0.0000 C   0  0
    2.8435  -16.2021    0.0000 C   0  0
    1.4342  -15.3450    0.0000 C   0  0
    2.1522  -14.9483    0.0000 C   0  0
    2.8597  -15.3751    0.0000 C   0  0
    3.1628  -14.0730    0.0000 C   0  0
    2.3396  -14.1436    0.0000 C   0  0
    2.1227  -17.3777    0.0000 C   0  0
    0.7281  -14.9193    0.0000 C   0  0
   -2.7780  -17.7364    0.0000 C   0  0
   -3.4956  -17.3304    0.0000 N   0  0
   -3.4973  -16.5054    0.0000 C   0  0
   -4.2107  -16.0993    0.0000 C   0  0
   -4.9236  -16.5142    0.0000 O   0  0
   -4.9185  -17.3397    0.0000 C   0  0
   -4.2004  -17.7502    0.0000 C   0  0
    0.6993  -19.0369    0.0000 N   0  0
    2.8356  -16.9625    0.0000 N   0  0
    0.6950  -16.5605    0.0000 N   0  0
    3.4843  -14.8343    0.0000 N   0  0
 13 16  2  0
  7 28  1  0
 15 14  2  0
 14 11  1  0
 15 16  1  0
  3  4  2  0
 28  8  2  0
  4  5  1  0
  8  9  1  0
  5  1  1  0
 16 31  1  0
 31 17  1  0
 17 18  2  0
 18 15  1  0
  9 10  2  0
 10  6  1  0
 19 29  3  0
  9 19  1  0
  1  2  2  0
 14 20  1  0
  6  1  1  0
 10 30  1  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
 30 11  1  0
  6  7  2  0
 11 12  2  0
  2  3  1  0
 12 13  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 TTDC00077>
7.06550154875643

><pIC50 value against TTDC00178>
8.10790539730952

$$$$

  SciTegic01161211242D

 30 33  0  0  0  0            999 V2000
   -1.1506   -0.6494    0.0000 C   0  0
   -1.3672    0.1502    0.0000 C   0  0
   -2.1946    0.1913    0.0000 C   0  0
   -2.4894   -0.5830    0.0000 C   0  0
   -1.8442   -1.1025    0.0000 O   0  0
   -0.4346   -1.0620    0.0000 C   0  0
   -0.4357   -1.8889    0.0000 C   0  0
    0.9948   -1.8885    0.0000 C   0  0
    0.9920   -1.0583    0.0000 C   0  0
    0.2769   -0.6494    0.0000 C   0  0
    0.9981    0.5705    0.0000 C   0  0
    1.7001    0.1389    0.0000 C   0  0
    2.4233    0.5336    0.0000 C   0  0
    1.0137    1.3909    0.0000 C   0  0
    1.7319    1.7875    0.0000 C   0  0
    2.4395    1.3607    0.0000 C   0  0
    2.7426    2.6630    0.0000 C   0  0
    1.9193    2.5924    0.0000 C   0  0
    1.7023   -0.6421    0.0000 C   0  0
    0.3075    1.8166    0.0000 C   0  0
   -3.1990   -1.0009    0.0000 C   0  0
   -3.9167   -0.5948    0.0000 N   0  0
   -4.0133    0.2215    0.0000 C   0  0
   -4.6705   -0.9395    0.0000 C   0  0
   -5.3425   -0.4617    0.0000 C   0  0
   -4.7710    0.5471    0.0000 C   0  0
    0.2787   -2.3016    0.0000 N   0  0
    2.4153   -0.2270    0.0000 N   0  0
    0.2743    0.1751    0.0000 N   0  0
    3.0641    1.9017    0.0000 N   0  0
 12 13  1  0
 13 16  2  0
  7 27  1  0
 15 14  2  0
 14 11  1  0
 15 16  1  0
  3  4  2  0
 27  8  2  0
  4  5  1  0
  8  9  1  0
  5  1  1  0
 16 30  1  0
 30 17  1  0
 17 18  2  0
 18 15  1  0
  9 10  2  0
 10  6  1  0
 19 28  3  0
  9 19  1  0
  1  2  2  0
 14 20  1  0
  6  1  1  0
 10 29  1  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
 29 11  1  0
  6  7  2  0
 24 22  1  0
 11 12  2  0
 24 25  1  0
  2  3  1  0
 23 26  1  0
M  END

><pIC50 value against TTDC00077>
6.72124639904717

><pIC50 value against TTDC00178>
7.3767507096021

$$$$

          11280715362D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -0.2458   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3125    0.3208    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
   -1.0333   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250    1.5958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0250   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -5.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7250    1.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    1.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0250   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -4.5292    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4167   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -5.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7458   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9 10  1  0     0  0
 10  4  2  0     0  0
 11 22  1  0     0  0
 12  2  1  0     0  0
 13 11  2  0     0  0
 14  5  2  0     0  0
 15 21  2  0     0  0
 16  9  2  0     0  0
 17  3  1  0     0  0
 18 12  1  0     0  0
 19 12  2  0     0  0
 20 18  2  0     0  0
 21 19  1  0     0  0
 22 28  1  0     0  0
 23 15  1  0     0  0
 24 11  1  0     0  0
 25  6  2  0     0  0
 26  8  2  0     0  0
 27 17  1  0     0  0
 28 27  1  0     0  0
 29 23  2  0     0  0
 30 23  1  0     0  0
 31 25  1  0     0  0
 32 31  2  0     0  0
 33 30  2  0     0  0
 34 29  1  0     0  0
 35 33  1  0     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
 32 26  1  0     0  0
 20 15  1  0     0  0
 34 35  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6

><pIC50 value against TTDC00178>
6

$$$$

  SciTegic01161211252D

 35 38  0  0  0  0            999 V2000
   11.3300  -16.1791    0.0000 C   0  0
   11.3300  -17.0041    0.0000 C   0  0
   12.0444  -17.4121    0.0000 C   0  0
   12.7544  -17.0041    0.0000 C   0  0
   12.7544  -16.1791    0.0000 C   0  0
   12.0444  -15.7621    0.0000 C   0  0
   13.4708  -17.4178    0.0000 C   0  0
   14.1841  -17.0064    0.0000 C   0  0
   14.9006  -17.4200    0.0000 C   0  0
   14.8961  -18.2428    0.0000 C   0  0
   15.6070  -18.6564    0.0000 N   0  0
   16.3214  -18.2449    0.0000 C   0  0
   16.3243  -17.4153    0.0000 C   0  0
   15.6081  -17.0059    0.0000 C   0  0
   15.6050  -16.1809    0.0000 N   0  0
   16.3206  -15.7656    0.0000 C   0  0
   17.0315  -16.1764    0.0000 C   0  0
   17.7465  -15.7619    0.0000 C   0  0
   16.3124  -14.9434    0.0000 C   0  0
   17.0196  -14.5264    0.0000 C   0  0
   17.7415  -14.9360    0.0000 C   0  0
   18.3505  -14.3785    0.0000 N   0  0
   18.0127  -13.6223    0.0000 C   0  0
   17.1906  -13.7130    0.0000 C   0  0
   15.5916  -14.5374    0.0000 C   0  0
   10.6161  -15.7689    0.0000 S   0  0
    9.9048  -16.1837    0.0000 N   0  0
   11.0229  -15.0471    0.0000 O   0  0
   10.1979  -15.0471    0.0000 O   0  0
    9.1863  -15.7736    0.0000 C   0  0
    9.9075  -17.0087    0.0000 C   0  0
    8.4751  -16.1837    0.0000 C   0  0
    9.1917  -17.4236    0.0000 C   0  0
   17.0360  -17.0012    0.0000 C   0  0
   17.7546  -17.4128    0.0000 N   0  0
  7  8  2  0
 16 17  2  0
  1  6  2  0
 17 18  1  0
 18 21  2  0
  8  9  1  0
 20 19  2  0
 19 16  1  0
 20 21  1  0
  2  3  2  0
  9 10  2  0
  3  4  1  0
 10 11  1  0
  4  5  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  2  0
 19 25  1  0
  5  6  1  0
  1 26  1  0
 12 13  1  0
 26 27  1  0
 26 28  2  0
 13 14  2  0
 26 29  2  0
 14  9  1  0
 27 30  1  0
 27 31  1  0
  4  7  1  0
 30 32  1  0
 14 15  1  0
 31 33  1  0
  1  2  1  0
 15 16  1  0
 13 34  1  0
 34 35  3  0
M  END

><pIC50 value against TTDC00077>
5.48148606012211

><pIC50 value against TTDC00178>
8.06048074738138

$$$$

          11280715262D 1   1.00000     0.00000     0

 41 48  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -4.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -5.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 18 21  1  1     0  0
 22 12  1  0     0  0
 23 24  1  0     0  0
 24 21  1  0     0  0
 25 19  2  0     0  0
 26 23  2  0     0  0
 10 27  1  1     0  0
  1 28  1  6     0  0
 29 14  1  0     0  0
 30 13  1  0     0  0
 31 15  1  0     0  0
 32 16  1  0     0  0
 33 23  1  0     0  0
 34 21  1  0     0  0
 35 27  1  0     0  0
 36 33  1  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 40  1  0     0  0
 40 29  2  0     0  0
  6 41  1  6     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
  3  5  1  0     0  0
  8 16  1  0     0  0
 38 31  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 39 32  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6.58502665202918

><pIC50 value against TTDC00178>
6.58502665202918

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
   12.6972   -6.6944    0.0000 N   0  0
   12.6594   -5.8685    0.0000 C   0  0
   11.2682   -9.1690    0.0000 C   0  0
   11.9831   -9.5819    0.0000 C   0  0
   12.6995   -9.1685    0.0000 C   0  0
   12.6966   -8.3380    0.0000 C   0  0
   11.9813   -7.9289    0.0000 C   0  0
   13.4146   -9.5799    0.0000 C   0  0
   14.1284   -9.1663    0.0000 C   0  0
   14.8436   -9.5777    0.0000 C   0  0
   14.8402  -10.4011    0.0000 C   0  0
   15.5545  -10.8124    0.0000 N   0  0
   16.2693  -10.3987    0.0000 C   0  0
   16.2653   -9.5694    0.0000 C   0  0
   15.5505   -9.1619    0.0000 C   0  0
   16.9733   -9.1516    0.0000 C   0  0
   17.6857   -8.7355    0.0000 N   0  0
   15.5449   -8.3369    0.0000 N   0  0
   16.2566   -7.9196    0.0000 C   0  0
   16.9696   -8.3308    0.0000 C   0  0
   17.6808   -7.9142    0.0000 C   0  0
   16.2452   -7.0999    0.0000 C   0  0
   15.5258   -6.6961    0.0000 C   0  0
   17.1213   -5.8661    0.0000 C   0  0
   16.9534   -6.6809    0.0000 C   0  0
   17.6776   -7.0916    0.0000 C   0  0
   18.2912   -6.5286    0.0000 N   0  0
   17.9441   -5.7718    0.0000 C   0  0
   11.2625   -8.3333    0.0000 C   0  0
   11.9841   -7.1039    0.0000 C   0  0
   11.9268   -5.4891    0.0000 C   0  0
   11.8891   -4.6650    0.0000 O   0  0
   11.1565   -4.2856    0.0000 C   0  0
 16 17  3  0
 14 16  1  0
  8  9  2  0
 15 18  1  0
  4  5  2  0
 18 19  1  0
  9 10  1  0
 19 20  2  0
 29  3  2  0
 20 21  1  0
 21 26  2  0
 10 11  2  0
 25 22  2  0
 22 19  1  0
  5  6  1  0
 22 23  1  0
 25 26  1  0
 11 12  1  0
  1  2  1  0
 12 13  2  0
  6  7  2  0
 13 14  1  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
  3  4  1  0
  7 29  1  0
 14 15  2  0
  7 30  1  0
 30  1  1  0
 15 10  1  0
  2 31  1  0
  5  8  1  0
 31 32  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00077>
7.39794000867204

><pIC50 value against TTDC00178>
8.30980391997149

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00077>
10.0969100130081

><pIC50 value against TTDC00178>
10.0969100130081

$$$$

  CDK    9/16/09,10:8

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.9196    0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    0.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3469    0.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613   -1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7755   -1.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903   -1.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864   -0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7715    0.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    1.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -0.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7680    0.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1987    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9155    0.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1650    3.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7554    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1731    1.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9878    3.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113    2.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030    2.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0002    1.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5617    1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3095    1.3829    0.0000 C   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 
  3  4  2  0  0  0  0 
  2 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 11 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  3  0  0  0  0 
  9 10  2  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 
 22 26  2  0  0  0  0 
  5  6  2  0  0  0  0 
 25 23  2  0  0  0  0 
 23 20  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12  7  1  0  0  0  0 
  4  7  1  0  0  0  0 
  6  1  1  0  0  0  0 
  1 13  1  0  0  0  0 
 24 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 24  1  0  0  0  0 
 22 17  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.20760831050175

><pIC50 value against TTDC00178>
7.88605664769316

$$$$

  CDK    9/16/09,10:8

 27 30  0  0  0  0  0  0  0  0999 V2000
   -2.8974   -6.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -7.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -7.9490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662   -7.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -6.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850   -6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6105   -6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -5.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236   -5.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0395   -5.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0367   -6.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218   -6.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874   -5.4690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737   -5.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -5.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462   -5.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799   -4.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -3.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695   -3.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -4.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   -3.6728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979   -3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -6.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398   -5.8743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3193   -7.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332   -7.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12  7  1  0  0  0  0 
  1  7  1  0  0  0  0 
  6 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 20  2  0  0  0  0 
 19 17  2  0  0  0  0 
 17 14  1  0  0  0  0 
 19 20  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 18  2  0  0  0  0 
 17 23  1  0  0  0  0 
  5 24  1  0  0  0  0 
 24 25  3  0  0  0  0 
 12 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.46852108295774

><pIC50 value against TTDC00178>
7.08618614761628

$$$$

          11280715222D 1   1.00000     0.00000     0

 22 24  0     1  0            999 V2000
   -3.2500    1.4833    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8208    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2500    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375    1.8958    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1083    1.8958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1125    0.2458    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8250   -1.0000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5375   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3958    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958    1.4875    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.9708    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375    2.7208    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.9625    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375    1.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9625   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2500   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8250    3.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2583    3.1333    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  3  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  2  2  0     0  0
 12  7  1  0     0  0
 13  6  1  0     0  0
 14  1  1  0     0  0
  5 15  1  1     0  0
 16  3  1  0     0  0
 17 20  1  0     0  0
 18 16  2  0     0  0
 19 18  1  0     0  0
 13 20  1  6     0  0
 21 15  1  0     0  0
 22 15  1  0     0  0
 12 13  1  0     0  0
  9 19  2  0     0  0
 10  8  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.82390874094432

><pIC50 value against TTDC00178>
6.82390874094432

$$$$

  SciTegic01161211242D

 32 36  0  0  0  0            999 V2000
    7.2121    0.6568    0.0000 C   0  0
    6.8072    1.3756    0.0000 C   0  0
    3.3626    0.4086    0.0000 C   0  0
    3.3614   -0.4192    0.0000 C   0  0
    4.0765   -0.8323    0.0000 C   0  0
    4.0747    0.8215    0.0000 C   0  0
    4.7904    0.4122    0.0000 C   0  0
    4.7907   -0.4192    0.0000 C   0  0
    5.5815   -0.6759    0.0000 N   0  0
    6.0701   -0.0031    0.0000 C   0  0
    5.5811    0.6693    0.0000 C   0  0
    5.9859   -1.3881    0.0000 C   0  0
    5.5683   -2.0999    0.0000 C   0  0
    5.9758   -2.8176    0.0000 C   0  0
    5.5582   -3.5295    0.0000 N   0  0
    5.9657   -4.2472    0.0000 C   0  0
    4.7328   -3.5237    0.0000 C   0  0
    5.9859    1.3881    0.0000 C   0  0
    7.0777    2.1563    0.0000 C   0  0
    6.4176    2.6513    0.0000 N   0  0
    5.7430    2.1765    0.0000 C   0  0
    7.7867    2.5761    0.0000 O   0  0
    5.0230    2.5928    0.0000 O   0  0
    6.7895   -0.0509    0.0000 C   0  0
    7.1938   -0.7692    0.0000 C   0  0
    8.0196   -0.7784    0.0000 C   0  0
    8.0329    0.6520    0.0000 C   0  0
    8.4374   -0.0615    0.0000 C   0  0
    9.2558   -0.0669    0.0000 C   0  0
    9.6706    0.6404    0.0000 C   0  0
    9.2611    1.3547    0.0000 C   0  0
    8.4440    1.3566    0.0000 C   0  0
 15 16  1  0
  4  5  1  0
 15 17  1  0
  5  8  2  0
 11 18  1  0
 18  2  2  0
  1  2  1  0
  8  9  1  0
  9 10  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 18  1  0
 10 11  2  0
 19 22  2  0
 11  7  1  0
 21 23  2  0
  7  6  2  0
  1 24  2  0
  9 12  1  0
 24 25  1  0
  6  3  1  0
 25 26  2  0
 26 28  1  0
 27  1  1  0
 12 13  1  0
  7  8  1  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
  3  4  2  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
 31 32  1  0
 32 27  2  0
M  END

><pIC50 value against TTDC00077>
6.68402965454308

><pIC50 value against TTDC00178>
6.78251605578609

$$$$

  SciTegic01161211252D

 35 39  0  0  0  0            999 V2000
   10.8534   -4.9775    0.0000 C   0  0
   10.8534   -5.8025    0.0000 C   0  0
   11.5632   -6.2104    0.0000 C   0  0
   12.2776   -5.8025    0.0000 C   0  0
   12.2776   -4.9775    0.0000 C   0  0
   11.5632   -4.5604    0.0000 C   0  0
   12.9896   -6.2161    0.0000 C   0  0
   13.7074   -5.8048    0.0000 C   0  0
   14.4193   -6.2184    0.0000 C   0  0
   14.4148   -7.0412    0.0000 C   0  0
   15.1258   -7.4547    0.0000 N   0  0
   15.8447   -7.0433    0.0000 C   0  0
   15.8431   -6.2136    0.0000 C   0  0
   15.1269   -5.8041    0.0000 C   0  0
   15.1283   -4.9791    0.0000 N   0  0
   15.8393   -4.5640    0.0000 C   0  0
   16.5503   -4.9746    0.0000 C   0  0
   17.2653   -4.5603    0.0000 C   0  0
   15.8312   -3.7418    0.0000 C   0  0
   16.5430   -3.3246    0.0000 C   0  0
   17.2602   -3.7344    0.0000 C   0  0
   17.8739   -3.1769    0.0000 N   0  0
   17.5315   -2.4207    0.0000 C   0  0
   16.7093   -2.5114    0.0000 C   0  0
   15.1149   -3.3356    0.0000 C   0  0
   10.1349   -4.5673    0.0000 S   0  0
    9.4236   -4.9821    0.0000 N   0  0
   10.5416   -3.8454    0.0000 O   0  0
    9.7166   -3.8454    0.0000 O   0  0
    8.6650   -4.6522    0.0000 C   0  0
    8.1148   -5.2643    0.0000 C   0  0
    8.5296   -5.9801    0.0000 C   0  0
    9.3388   -5.8071    0.0000 C   0  0
   16.5548   -5.7995    0.0000 C   0  0
   17.2768   -6.2131    0.0000 N   0  0
  7  8  2  0
 16 17  2  0
  1  6  2  0
 17 18  1  0
 18 21  2  0
  8  9  1  0
 20 19  2  0
 19 16  1  0
 20 21  1  0
  2  3  2  0
  9 10  2  0
  3  4  1  0
 10 11  1  0
  4  5  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  2  0
 19 25  1  0
  5  6  1  0
  1 26  1  0
 12 13  1  0
 26 27  1  0
 26 28  2  0
 13 14  2  0
 26 29  2  0
 27 30  1  0
 14  9  1  0
  4  7  1  0
 14 15  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 27  1  0
  1  2  1  0
 15 16  1  0
 13 34  1  0
 34 35  3  0
M  END

><pIC50 value against TTDC00077>
6.34678748622466

><pIC50 value against TTDC00178>
8.22184874961636

$$$$

          11280715202D 1   1.00000     0.00000     0

 33 36  0     1  0            999 V2000
    3.5542    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -2.5875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5542    1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4167    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    2.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8417   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417    2.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5625   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -4.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -3.8167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1292    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167    2.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -5.0542    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  8  2  0     0  0
  5 19  2  0     0  0
  6 17  2  0     0  0
  7 11  2  0     0  0
  8 12  1  0     0  0
  9 13  1  0     0  0
 10  3  2  0     0  0
 11  9  1  0     0  0
 12  9  2  0     0  0
 13  1  1  0     0  0
 14 10  1  0     0  0
 15  1  2  0     0  0
 16  2  1  0     0  0
 17 14  1  0     0  0
 18 28  1  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 16  1  0     0  0
 22 24  2  0     0  0
 23  4  1  0     0  0
 24 15  1  0     0  0
 25  8  1  0     0  0
 26  7  1  0     0  0
 27  2  1  0     0  0
 28 27  1  0     0  0
 21 29  1  6     0  0
 30 23  1  0     0  0
 31 25  1  0     0  0
 32 26  1  0     0  0
 33 29  1  0     0  0
 10 22  1  0     0  0
  7  4  1  0     0  0
  6  5  1  0     0  0
 18 21  1  0     0  0
M  END

><pIC50 value against TTDC00077>
5.54151323620179

><pIC50 value against TTDC00178>
5.54151323620179

$$$$

          11280715002D 1   1.00000     0.00000     0

 37 44  0     1  0            999 V2000
    2.0292   -6.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7625   -5.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5917   -5.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5000   -6.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3500   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -7.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7125   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -7.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2917   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -8.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -7.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5542   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -3.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2250   -4.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9  4  2  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 13  2  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15 11  2  0     0  0
 16  1  1  0     0  0
 17 19  1  0     0  0
 18 12  1  0     0  0
 19 16  1  0     0  0
 20 21  1  0     0  0
 21 13  1  0     0  0
 22 10  1  0     0  0
 23 11  1  0     0  0
 24 14  1  0     0  0
 25 15  1  0     0  0
 26 18  2  0     0  0
  1 27  1  6     0  0
 19 28  1  1     0  0
 16 29  1  1     0  0
 30 33  1  0     0  0
 31 32  1  0     0  0
 32 22  2  0     0  0
 33 23  2  0     0  0
 34 30  1  0     0  0
 35 31  1  0     0  0
 36 28  1  0     0  0
 37 29  1  0     0  0
  7 17  1  0     0  0
  9 14  1  0     0  0
  5  3  1  0     0  0
  8 15  1  0     0  0
 24 31  2  0     0  0
  8 12  1  0     0  0
 18 20  1  0     0  0
 30 25  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6.65757731917779

><pIC50 value against TTDC00178>
6.65757731917779

$$$$

  SciTegic01161211242D

 40 45  0  0  0  0            999 V2000
   -1.3140   -0.7487    0.0000 C   0  0
   -1.5827   -1.5317    0.0000 C   0  0
   -1.0387   -2.1528    0.0000 C   0  0
   -0.5071   -0.5878    0.0000 C   0  0
    0.8703   -1.2164    0.0000 O   0  0
    0.0380   -1.2058    0.0000 C   0  0
   -0.2284   -1.9952    0.0000 C   0  0
    0.4411   -2.4914    0.0000 C   0  0
    1.1172   -2.0080    0.0000 C   0  0
    1.8375   -2.4120    0.0000 C   0  0
    1.8443   -3.2368    0.0000 C   0  0
    2.5622   -3.6415    0.0000 N   0  0
    3.2732   -3.2214    0.0000 C   0  0
    3.2617   -2.3922    0.0000 C   0  0
    2.5432   -1.9913    0.0000 C   0  0
    3.9672   -1.9728    0.0000 C   0  0
    4.6757   -1.5502    0.0000 N   0  0
    2.5314   -1.1664    0.0000 N   0  0
    3.2399   -0.7437    0.0000 C   0  0
    3.9565   -1.1501    0.0000 C   0  0
    4.6646   -0.7281    0.0000 C   0  0
    3.2229    0.0753    0.0000 C   0  0
    2.5006    0.4738    0.0000 C   0  0
    4.0914    1.3125    0.0000 C   0  0
    3.9279    0.4996    0.0000 C   0  0
    4.6517    0.0935    0.0000 C   0  0
    5.2606    0.6576    0.0000 N   0  0
    4.9111    1.4103    0.0000 C   0  0
   -2.4074   -1.5635    0.0000 C   0  0
   -2.8471   -0.8654    0.0000 N   0  0
   -2.4609   -0.1339    0.0000 C   0  0
   -2.8970    0.5622    0.0000 C   0  0
   -3.7218    0.5347    0.0000 N   0  0
   -4.1087   -0.1950    0.0000 C   0  0
   -3.6708   -0.8972    0.0000 C   0  0
   -4.1589    1.2343    0.0000 C   0  0
   -3.7714    1.9627    0.0000 C   0  0
   -4.2084    2.6623    0.0000 N   0  0
   -3.8210    3.3907    0.0000 C   0  0
   -5.0329    2.6337    0.0000 C   0  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
 21 26  2  0
  6  7  1  0
 25 22  2  0
 22 19  1  0
 10 11  1  0
 22 23  1  0
 25 26  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  7  2  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 13 14  2  0
  2 29  1  0
  1  2  2  0
 29 30  1  0
 30 31  1  0
 14 15  1  0
 15 10  2  0
 10  9  1  0
  6  4  2  0
  5  6  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 16 17  3  0
 33 36  1  0
 14 16  1  0
 36 37  1  0
  7  8  1  0
 37 38  1  0
 15 18  1  0
 38 39  1  0
  8  9  2  0
 38 40  1  0
M  END

><pIC50 value against TTDC00077>
7.69897000433602

><pIC50 value against TTDC00178>
8.61978875828839

$$$$

          11280715292D 1   1.00000     0.00000     0

 35 42  0     1  0            999 V2000
    0.6417   -3.4250    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8167   -2.6167    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1083   -2.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6375   -4.2500    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2667   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -3.4167    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5500   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9583   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250    0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4625   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5875    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8750   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4375   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4250   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2708   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -3.8250    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  5  2  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11 13  1  0     0  0
 12  4  1  0     0  0
 13 10  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 15  2  0     0  0
 17 14  2  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
  4 20  1  6     0  0
 21 13  1  0     0  0
  4 22  1  1     0  0
 23 18  2  0     0  0
 24 20  2  0     0  0
  1 25  1  6     0  0
 26 20  1  0     0  0
 27 14  1  0     0  0
 28 15  1  0     0  0
 29 17  1  0     0  0
 30 16  1  0     0  0
 31 32  1  0     0  0
 32 28  2  0     0  0
 33 27  2  0     0  0
 34 33  1  0     0  0
  6 35  1  6     0  0
 12  6  1  0     0  0
 10 17  1  0     0  0
  7  3  1  0     0  0
 16  9  1  0     0  0
 29 34  2  0     0  0
  9 11  2  0     0  0
 18 19  1  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDC00077>
7.42021640338319

><pIC50 value against TTDC00178>
7.42021640338319

$$$$

  CDK    9/16/09,10:8
 
 30 33  0  0  0  0  0  0  0  0999 V2000
    2.1941   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.7554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    2.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783    0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -2.5091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    0.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072   -1.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217   -0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -0.0341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941   -0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086   -0.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    1.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    2.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  7  2  0  0  0  0 
  6  4  2  0  0  0  0 
  4  1  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 13 16  1  0  0  0  0 
 10 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 21 26  1  0  0  0  0 
 26  2  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  3  0  0  0  0 
  3 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.45593195564972

><pIC50 value against TTDC00178>
7.97469413473523

$$$$

  CDK    9/16/09,10:0

 32 36  0  0  0  0  0  0  0  0999 V2000
   11.8797   -3.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8785   -3.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5929   -4.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3091   -3.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5911   -2.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073   -3.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9226   -2.5470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5868   -1.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7640   -1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1655   -2.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1641   -4.3370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1635   -5.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1622   -6.8091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8790   -6.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8765   -5.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5893   -5.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3012   -4.7392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4480   -6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4494   -5.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6624   -5.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1746   -5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6601   -6.6498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3524   -5.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9420   -5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182   -5.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7039   -5.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194   -6.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9418   -6.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3562   -4.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9459   -3.8340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3601   -3.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214   -3.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
 15 12  1  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  3  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  5  1  1  0  0  0  0 
  1 10  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  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 19  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 
 21 23  1  0  0  0  0 
 18 13  2  0  0  0  0 
 24 29  1  0  0  0  0 
  1  2  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 
  3  4  2  0  0  0  0 
 30 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.42021640338319

><pIC50 value against TTDC00178>
7.03151705144607

$$$$

          11280715002D 1   1.00000     0.00000     0

 44 43  0     1  0            999 V2000
    0.9417   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -0.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -0.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3667    1.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0875    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250    0.1958    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9417    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9417   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8000    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542  -10.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417  -10.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0875    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9417    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6542    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -8.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -9.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5167    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542  -11.7667    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 12  1  0     0  0
  7 18  1  0     0  0
  8  7  2  0     0  0
  9 17  1  0     0  0
 10  9  2  0     0  0
 11  3  1  1     0  0
 12 11  1  0     0  0
 13 16  1  0     0  0
 14  1  1  0     0  0
 15  2  1  0     0  0
 16 11  1  0     0  0
 17 24  1  0     0  0
 18 23  1  0     0  0
 19  8  1  0     0  0
 20 10  1  0     0  0
 21 15  1  0     0  0
 22 14  1  0     0  0
 23 37  1  0     0  0
 24 31  1  0     0  0
 25 19  1  0     0  0
 26 20  1  0     0  0
 27 30  1  0     0  0
 28 29  1  0     0  0
 29 40  1  0     0  0
 30 34  1  0     0  0
 31 42  1  0     0  0
 32 25  1  0     0  0
 33 32  1  0     0  0
 34 33  1  0     0  0
 35 21  1  0     0  0
 36 35  1  0     0  0
 37 36  1  0     0  0
 38 26  1  0     0  0
 39 38  1  0     0  0
 40 39  1  0     0  0
 41 22  1  0     0  0
 42 41  1  0     0  0
 43 27  1  0     0  0
 44 28  1  0     0  0
M  END

><pIC50 value against TTDC00077>


><pIC50 value against TTDC00178>


$$$$

  SciTegic01161211242D

 27 30  0  0  0  0            999 V2000
    6.9133   -7.8205    0.0000 C   0  0
    6.9110   -8.6511    0.0000 C   0  0
    7.6253   -9.0624    0.0000 N   0  0
    8.3401   -8.6487    0.0000 C   0  0
    8.3361   -7.8194    0.0000 C   0  0
    7.6213   -7.4119    0.0000 C   0  0
    7.6152   -6.5817    0.0000 O   0  0
    8.3213   -6.1586    0.0000 C   0  0
    9.0410   -6.5633    0.0000 C   0  0
    9.7482   -6.1399    0.0000 C   0  0
    8.3049   -5.3392    0.0000 C   0  0
    9.1679   -4.0981    0.0000 C   0  0
    9.0091   -4.9136    0.0000 C   0  0
    9.7367   -5.3160    0.0000 C   0  0
   10.3434   -4.7471    0.0000 N   0  0
    9.9887   -3.9951    0.0000 C   0  0
    9.0485   -7.4033    0.0000 C   0  0
    9.7565   -6.9855    0.0000 N   0  0
    6.1994   -7.4070    0.0000 C   0  0
    5.4843   -7.8184    0.0000 C   0  0
    4.7705   -7.4049    0.0000 C   0  0
    4.7741   -6.5796    0.0000 C   0  0
    4.0610   -6.1661    0.0000 C   0  0
    3.3450   -6.5776    0.0000 C   0  0
    3.3464   -7.4069    0.0000 C   0  0
    4.0601   -7.8166    0.0000 C   0  0
    7.5823   -4.9412    0.0000 C   0  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
  7  8  1  0
  5 17  1  0
 17 18  3  0
  8  9  2  0
  1 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
 10 14  2  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 13 11  2  0
 23 24  2  0
 11  8  1  0
 24 25  1  0
 13 14  1  0
 25 26  2  0
 26 21  1  0
  5  6  2  0
 11 27  1  0
M  END

><pIC50 value against TTDC00077>
5.79588001734407

><pIC50 value against TTDC00178>
7.04575749056067

$$$$

  SciTegic01161211252D

 35 39  0  0  0  0            999 V2000
   -1.2651    0.7992    0.0000 C   0  0
   -1.2651   -0.0274    0.0000 C   0  0
   -0.5486   -0.4339    0.0000 C   0  0
    0.1633   -0.0274    0.0000 C   0  0
    0.1633    0.7992    0.0000 C   0  0
   -0.5486    1.2194    0.0000 C   0  0
    0.8773   -0.4396    0.0000 C   0  0
    1.5927   -0.0297    0.0000 C   0  0
    2.3066   -0.4419    0.0000 C   0  0
    2.3021   -1.2662    0.0000 C   0  0
    3.0197   -1.6784    0.0000 N   0  0
    3.7361   -1.2684    0.0000 C   0  0
    3.7345   -0.4371    0.0000 C   0  0
    3.0208   -0.0290    0.0000 C   0  0
    3.0176    0.7975    0.0000 N   0  0
    3.7308    1.2159    0.0000 C   0  0
    4.4437    0.8020    0.0000 C   0  0
    5.1608    1.2196    0.0000 C   0  0
    3.7227    2.0398    0.0000 C   0  0
    4.4320    2.4554    0.0000 C   0  0
    5.1558    2.0472    0.0000 C   0  0
    5.7672    2.6026    0.0000 N   0  0
    5.4261    3.3562    0.0000 C   0  0
    4.6022    3.2658    0.0000 C   0  0
    3.0043    2.4444    0.0000 C   0  0
   -1.9791   -0.4396    0.0000 S   0  0
   -2.6944   -0.0297    0.0000 N   0  0
   -2.7791    0.7968    0.0000 C   0  0
   -3.5908    0.9698    0.0000 C   0  0
   -4.0007    0.2545    0.0000 C   0  0
   -3.4494   -0.3617    0.0000 C   0  0
   -2.3977   -1.1509    0.0000 O   0  0
   -1.3976   -1.0230    0.0000 O   0  0
    4.4482   -0.0244    0.0000 C   0  0
    5.1686   -0.4397    0.0000 N   0  0
  7  8  2  0
 16 17  2  0
  1  6  2  0
 17 18  1  0
 18 21  2  0
  8  9  1  0
 20 19  2  0
 19 16  1  0
 20 21  1  0
  2  3  2  0
  9 10  2  0
  3  4  1  0
 10 11  1  0
  4  5  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  2  0
 19 25  1  0
  5  6  1  0
  2 26  1  0
 12 13  1  0
 26 27  1  0
 27 28  1  0
 13 14  2  0
 14  9  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
  4  7  1  0
 26 32  2  0
 14 15  1  0
 26 33  2  0
  1  2  1  0
 15 16  1  0
 13 34  1  0
 34 35  3  0
M  END

><pIC50 value against TTDC00077>
6.92081875395237

><pIC50 value against TTDC00178>
8.22184874961636

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
    4.2763   -6.3777    0.0000 N   0  0
    5.0110   -6.7561    0.0000 C   0  0
    5.7038   -6.3148    0.0000 C   0  0
    5.6701   -5.4901    0.0000 N   0  0
    4.9375   -5.1087    0.0000 C   0  0
    4.2385   -5.5519    0.0000 C   0  0
    2.8474   -8.8523    0.0000 C   0  0
    3.5622   -9.2652    0.0000 C   0  0
    4.2787   -8.8519    0.0000 C   0  0
    4.2758   -8.0213    0.0000 C   0  0
    3.5604   -7.6122    0.0000 C   0  0
    4.9938   -9.2632    0.0000 C   0  0
    5.7076   -8.8496    0.0000 C   0  0
    6.4227   -9.2610    0.0000 C   0  0
    6.4193  -10.0844    0.0000 C   0  0
    7.1336  -10.4957    0.0000 N   0  0
    7.8484  -10.0820    0.0000 C   0  0
    7.8445   -9.2528    0.0000 C   0  0
    7.1296   -8.8452    0.0000 C   0  0
    8.5525   -8.8350    0.0000 C   0  0
    9.2648   -8.4188    0.0000 N   0  0
    7.1241   -8.0202    0.0000 N   0  0
    7.8357   -7.6029    0.0000 C   0  0
    8.5488   -8.0142    0.0000 C   0  0
    9.2600   -7.5976    0.0000 C   0  0
    7.8244   -6.7832    0.0000 C   0  0
    7.1049   -6.3795    0.0000 C   0  0
    8.7004   -5.5495    0.0000 C   0  0
    8.5326   -6.3642    0.0000 C   0  0
    9.2568   -6.7750    0.0000 C   0  0
    9.8703   -6.2119    0.0000 N   0  0
    9.5233   -5.4551    0.0000 C   0  0
    2.8417   -8.0167    0.0000 C   0  0
    3.5633   -6.7872    0.0000 C   0  0
    6.3665   -5.0478    0.0000 C   0  0
    7.0978   -5.4299    0.0000 C   0  0
    7.7942   -4.9876    0.0000 O   0  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  2  3  1  0
  9 10  1  0
 20 21  3  0
 18 20  1  0
  3  4  1  0
 19 22  1  0
 10 11  2  0
 22 23  1  0
  4  5  1  0
 23 24  2  0
  9 12  1  0
 24 25  1  0
 25 30  2  0
  5  6  1  0
 29 26  2  0
 26 23  1  0
 12 13  2  0
 26 27  1  0
 29 30  1  0
  1  2  1  0
 13 14  1  0
 33  7  2  0
 14 15  2  0
 28 29  1  0
 30 31  1  0
 31 32  1  0
 32 28  2  0
 15 16  1  0
 11 33  1  0
  7  8  1  0
 11 34  1  0
 34  1  1  0
 16 17  2  0
  4 35  1  0
  1  6  1  0
 35 36  1  0
 17 18  1  0
 36 37  1  0
M  END

><pIC50 value against TTDC00077>
7.38721614328026

><pIC50 value against TTDC00178>
8.82390874094432

$$$$

          11280715302D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    3.6792   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -3.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -3.0667    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1167   -5.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7917   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -5.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2542   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5167   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -3.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5417   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -2.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9417   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5292   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -1.8375    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  6  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11  8  1  0     0  0
 12  5  1  0     0  0
 13  4  2  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16  4  1  0     0  0
 17  8  2  0     0  0
 18 16  1  0     0  0
 19 20  1  0     0  0
 20 15  1  0     0  0
  9 21  1  1     0  0
 22 27  1  0     0  0
 23 14  1  0     0  0
 24 14  1  0     0  0
 25 15  1  0     0  0
 26 15  1  0     0  0
 18 27  1  6     0  0
 28 21  1  0     0  0
 29 21  1  0     0  0
 12  7  2  0     0  0
 13 10  1  0     0  0
 19 14  1  0     0  0
 11 18  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.39794000867204

><pIC50 value against TTDC00178>
6.39794000867204

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
   16.1361  -24.8625    0.0000 C   0  0
   16.1349  -25.6898    0.0000 C   0  0
   16.8497  -26.1027    0.0000 N   0  0
   17.5662  -25.6894    0.0000 C   0  0
   17.5633  -24.8588    0.0000 C   0  0
   16.8479  -24.4497    0.0000 C   0  0
   18.2813  -26.1007    0.0000 C   0  0
   18.9951  -25.6871    0.0000 C   0  0
   19.7102  -26.0985    0.0000 C   0  0
   19.7068  -26.9219    0.0000 C   0  0
   20.4211  -27.3332    0.0000 N   0  0
   21.1359  -26.9195    0.0000 C   0  0
   21.1320  -26.0903    0.0000 C   0  0
   20.4171  -25.6827    0.0000 C   0  0
   21.8400  -25.6725    0.0000 C   0  0
   22.5523  -25.2563    0.0000 N   0  0
   20.4116  -24.8577    0.0000 N   0  0
   21.1232  -24.4404    0.0000 C   0  0
   21.8363  -24.8517    0.0000 C   0  0
   22.5475  -24.4351    0.0000 C   0  0
   21.1119  -23.6207    0.0000 C   0  0
   20.3924  -23.2170    0.0000 C   0  0
   21.9879  -22.3870    0.0000 C   0  0
   21.8201  -23.2017    0.0000 C   0  0
   22.5443  -23.6125    0.0000 C   0  0
   23.1578  -23.0494    0.0000 N   0  0
   22.8108  -22.2926    0.0000 C   0  0
   15.4215  -24.4501    0.0000 C   0  0
   15.4213  -23.6251    0.0000 N   0  0
   14.7087  -23.2095    0.0000 C   0  0
   14.7124  -22.3845    0.0000 C   0  0
   13.9998  -21.9688    0.0000 O   0  0
   14.0034  -21.1438    0.0000 C   0  0
 13 15  1  0
  7  8  2  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
 20 25  2  0
  9 10  2  0
 24 21  2  0
 21 18  1  0
  2  3  1  0
 21 22  1  0
 24 25  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
  1  2  2  0
  1 28  1  0
 13 14  2  0
 28 29  1  0
 14  9  1  0
 29 30  1  0
  4  7  1  0
 30 31  1  0
  3  4  2  0
 31 32  1  0
 15 16  3  0
 32 33  1  0
M  END

><pIC50 value against TTDC00077>
7.44369749923271

><pIC50 value against TTDC00178>
8.49485002168009

$$$$

  SciTegic01161211242D

 36 41  0  0  0  0            999 V2000
    6.9665   -7.4162    0.0000 C   0  0
    6.9637   -8.2440    0.0000 C   0  0
    7.6787   -8.6572    0.0000 C   0  0
    7.6788   -7.0042    0.0000 C   0  0
    9.1853   -7.1564    0.0000 O   0  0
    8.3937   -7.4141    0.0000 C   0  0
    8.3953   -8.2473    0.0000 C   0  0
    9.1889   -8.5019    0.0000 C   0  0
    9.6739   -7.8261    0.0000 C   0  0
   10.4998   -7.8298    0.0000 C   0  0
   10.9061   -8.5477    0.0000 C   0  0
   11.7303   -8.5531    0.0000 N   0  0
   12.1480   -7.8407    0.0000 C   0  0
   11.7355   -7.1213    0.0000 C   0  0
   10.9127   -7.1194    0.0000 C   0  0
   12.1488   -6.4120    0.0000 C   0  0
   12.5632   -5.6987    0.0000 N   0  0
   10.5020   -6.4038    0.0000 N   0  0
   10.9163   -5.6904    0.0000 C   0  0
   11.7403   -5.6979    0.0000 C   0  0
   12.1545   -4.9853    0.0000 C   0  0
   10.5040   -4.9825    0.0000 C   0  0
    9.6790   -4.9846    0.0000 C   0  0
   10.6629   -3.4791    0.0000 C   0  0
   10.9145   -4.2693    0.0000 C   0  0
   11.7444   -4.2731    0.0000 C   0  0
   12.0032   -3.4843    0.0000 N   0  0
   11.3322   -2.9957    0.0000 C   0  0
    6.2492   -8.6547    0.0000 C   0  0
    5.5355   -8.2409    0.0000 N   0  0
    5.5412   -7.4188    0.0000 C   0  0
    4.8316   -7.0051    0.0000 C   0  0
    4.1140   -7.4128    0.0000 N   0  0
    4.1105   -8.2387    0.0000 C   0  0
    4.8247   -8.6570    0.0000 C   0  0
    3.4018   -6.9963    0.0000 C   0  0
 14 16  1  0
  7  8  1  0
 15 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
 21 26  2  0
  6  7  1  0
 25 22  2  0
 22 19  1  0
 10 11  1  0
 22 23  1  0
 25 26  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  7  2  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 13 14  2  0
  2 29  1  0
  1  2  2  0
 29 30  1  0
 30 31  1  0
 14 15  1  0
 15 10  2  0
 10  9  1  0
  6  4  2  0
  5  6  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 16 17  3  0
 33 36  1  0
M  END

><pIC50 value against TTDC00077>
7.76955107862173

><pIC50 value against TTDC00178>
9.55284196865778

$$$$

  SciTegic01161211242D

 37 41  0  0  0  0            999 V2000
    5.3922   -4.4614    0.0000 C   0  0
    5.3922   -5.2887    0.0000 C   0  0
    6.1093   -5.7000    0.0000 C   0  0
    6.8172   -5.2887    0.0000 C   0  0
    6.8172   -4.4614    0.0000 C   0  0
    6.1093   -4.0500    0.0000 C   0  0
    7.5272   -5.7011    0.0000 C   0  0
    7.5254   -6.5295    0.0000 C   0  0
    8.2398   -6.9512    0.0000 C   0  0
    8.2399   -7.7762    0.0000 C   0  0
    8.9535   -8.1886    0.0000 N   0  0
    9.6658   -7.7784    0.0000 C   0  0
    9.6688   -6.9510    0.0000 C   0  0
    8.9546   -6.5381    0.0000 C   0  0
    8.9514   -5.7109    0.0000 N   0  0
    9.6697   -5.2922    0.0000 C   0  0
   10.3831   -5.7018    0.0000 C   0  0
   11.0961   -5.2931    0.0000 C   0  0
    9.6661   -4.4631    0.0000 C   0  0
   10.3805   -4.0518    0.0000 C   0  0
   11.0957   -4.4650    0.0000 C   0  0
   11.7075   -3.9090    0.0000 N   0  0
   11.3707   -3.1640    0.0000 C   0  0
   10.5600   -3.2499    0.0000 C   0  0
    8.9517   -4.0490    0.0000 C   0  0
    4.6779   -4.0532    0.0000 O   0  0
    3.9665   -4.4632    0.0000 C   0  0
    3.2521   -4.0505    0.0000 C   0  0
    2.5407   -4.4604    0.0000 N   0  0
    1.8303   -4.0468    0.0000 C   0  0
    1.1212   -4.4529    0.0000 C   0  0
    1.1148   -5.2760    0.0000 N   0  0
    1.8290   -5.6911    0.0000 C   0  0
    2.5449   -5.2832    0.0000 C   0  0
    0.4018   -5.6829    0.0000 C   0  0
   10.3876   -6.5289    0.0000 C   0  0
   11.1086   -6.1105    0.0000 N   0  0
 18 21  2  0
  8  9  1  0
 20 19  2  0
 19 16  1  0
 20 21  1  0
  2  3  2  0
  9 10  2  0
  3  4  1  0
 10 11  1  0
  4  5  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  2  0
 19 25  1  0
  5  6  1  0
 12 13  1  0
  1 26  1  0
 26 27  1  0
 13 14  2  0
 27 28  1  0
 14  9  1  0
 28 29  1  0
 29 30  1  0
  4  7  1  0
 14 15  1  0
  1  2  1  0
 15 16  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7  8  2  0
 32 35  1  0
 16 17  2  0
  1  6  2  0
 13 36  1  0
 17 18  1  0
 36 37  3  0
M  END

><pIC50 value against TTDC00077>
7.38721614328026

><pIC50 value against TTDC00178>
8.44369749923271

$$$$

          11280715142D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    3.9625    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750    1.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0417    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8292    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2750   -0.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4917   -2.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9792   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -3.0042    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  6  1  0     0  0
  6  1  2  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12  5  2  0     0  0
 13  6  1  0     0  0
 14 18  1  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17 13  1  0     0  0
 18 20  1  0     0  0
 19 17  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 16  2  0     0  0
 25 15  2  0     0  0
  5  4  1  0     0  0
  9 10  2  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDC00077>
5.30102999566398

><pIC50 value against TTDC00178>
5.30102999566398

$$$$

  CDK    6/4/10,11:41

 28 31  0  0  0  0  0  0  0  0999 V2000
   13.5819  -15.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5807  -15.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2956  -16.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0120  -15.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2938  -14.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0103  -15.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6260  -14.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2899  -13.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4666  -13.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8673  -14.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8659  -16.3934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8653  -17.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1504  -17.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1494  -18.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8641  -18.8669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5812  -18.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5787  -17.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2953  -17.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0086  -16.7958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4367  -17.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7214  -17.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0077  -17.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2925  -17.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5788  -17.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3712  -16.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5739  -16.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7860  -17.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8602  -16.2109    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 
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 24  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.92081875395237

><pIC50 value against TTDC00178>
8.05060999335509

$$$$

  CDK    6/4/10,11:41

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.6902  -15.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891  -16.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039  -16.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203  -16.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021  -14.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186  -15.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343  -14.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982  -14.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750  -14.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757  -14.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743  -16.5851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736  -17.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587  -17.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577  -18.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9724  -19.0586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896  -18.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870  -17.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036  -17.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169  -16.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550  -17.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702  -17.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839  -17.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992  -17.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129  -17.4013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052  -16.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148  -16.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324  -16.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360  -17.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218  -17.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101  -15.3381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 30  1  6  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.53760200210104

><pIC50 value against TTDC00178>
8.16749108729376

$$$$

  SciTegic01161211242D

 33 37  0  0  0  0            999 V2000
   12.7944   -6.8625    0.0000 C   0  0
   12.7932   -7.6898    0.0000 C   0  0
   13.5081   -8.1027    0.0000 N   0  0
   14.2245   -7.6894    0.0000 C   0  0
   14.2216   -6.8588    0.0000 C   0  0
   13.5063   -6.4497    0.0000 C   0  0
   13.5037   -5.6248    0.0000 N   0  0
   14.2277   -5.2293    0.0000 C   0  0
   14.9300   -5.6610    0.0000 C   0  0
   15.6536   -5.2662    0.0000 C   0  0
   14.2434   -4.4085    0.0000 C   0  0
   14.9618   -4.0116    0.0000 C   0  0
   15.6697   -4.4387    0.0000 C   0  0
   16.2947   -3.8974    0.0000 N   0  0
   15.9731   -3.1357    0.0000 C   0  0
   15.1493   -3.2064    0.0000 C   0  0
   14.9323   -6.4424    0.0000 C   0  0
   15.6452   -6.0273    0.0000 N   0  0
   13.5369   -3.9825    0.0000 C   0  0
   12.0798   -6.4501    0.0000 C   0  0
   12.0831   -5.6242    0.0000 C   0  0
   11.3694   -5.2119    0.0000 C   0  0
   10.6540   -5.6247    0.0000 C   0  0
   10.6568   -6.4539    0.0000 C   0  0
   11.3712   -6.8624    0.0000 C   0  0
    9.9439   -6.8691    0.0000 C   0  0
    9.9470   -7.6941    0.0000 N   0  0
    9.2340   -8.1056    0.0000 C   0  0
    9.2351   -8.9270    0.0000 C   0  0
    9.9493   -9.3407    0.0000 N   0  0
   10.6640   -8.9267    0.0000 C   0  0
   10.6646   -8.0991    0.0000 C   0  0
    9.9493  -10.1657    0.0000 C   0  0
 15 16  2  0
 16 12  1  0
  7  8  1  0
 17 18  3  0
  5 17  1  0
  8  9  2  0
 11 19  1  0
  4  5  1  0
  1 20  1  0
  9 10  1  0
 20 21  2  0
 10 13  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 12 11  2  0
 23 24  1  0
 11  8  1  0
 24 25  2  0
 25 20  1  0
 12 13  1  0
 24 26  1  0
  5  6  2  0
 26 27  1  0
 27 28  1  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 13 14  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 14 15  1  0
 30 33  1  0
M  END

><pIC50 value against TTDC00077>
7.65757731917779

><pIC50 value against TTDC00178>
8.52287874528034

$$$$

  CDK    9/16/09,10:8

 35 39  0  0  0  0  0  0  0  0999 V2000
    8.2728   -6.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9873   -5.9230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6999   -6.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4123   -5.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4123   -5.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955   -4.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9873   -5.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -4.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8411   -5.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5556   -4.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2700   -5.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2728   -5.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000   -6.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7290   -5.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7290   -5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0060   -4.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4434   -6.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4449   -7.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1637   -7.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8788   -7.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8795   -6.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1628   -5.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5940   -5.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3083   -5.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1628   -5.0858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8773   -4.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6030   -5.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6031   -3.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8773   -3.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3272   -3.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3111   -4.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0981   -4.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5893   -4.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1145   -3.6420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1628   -3.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  7  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  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 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  3  0  0  0  0 
 22 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 31  1  0  0  0  0 
 30 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 26  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 34 30  1  0  0  0  0 
 29 35  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.88605664769316

><pIC50 value against TTDC00178>
7.48148606012211

$$$$

          11280715022D 1   1.00000     0.00000     0

 27 32  0     0  0            999 V2000
    4.7875   -4.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1750   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8750   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -4.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3167   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542   -1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -4.5750    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  4  2  0     0  0
  6  2  2  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  8  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12 13  2  0     0  0
 13  1  1  0     0  0
 14 10  1  0     0  0
 15 11  1  0     0  0
 16  8  2  0     0  0
 17  7  2  0     0  0
 18  1  1  0     0  0
 19 12  1  0     0  0
 20 13  1  0     0  0
 21 14  2  0     0  0
 22 15  2  0     0  0
 23 18  1  0     0  0
 24 25  1  0     0  0
 25 20  2  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 12  6  1  0     0  0
 10  5  1  0     0  0
 24 19  2  0     0  0
 14 15  1  0     0  0
  9  7  1  0     0  0
 26 27  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5

><pIC50 value against TTDC00178>
5

$$$$

          11280715262D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00077>
7.85387196432176

><pIC50 value against TTDC00178>
7.85387196432176

$$$$

  SciTegic01161211242D

 34 39  0  0  0  0            999 V2000
    6.0443  -11.7280    0.0000 C   0  0
    5.7762  -12.5107    0.0000 C   0  0
    6.3195  -13.1322    0.0000 C   0  0
    6.8512  -11.5670    0.0000 C   0  0
    8.2288  -12.1956    0.0000 O   0  0
    7.3963  -12.1851    0.0000 C   0  0
    7.1299  -12.9745    0.0000 C   0  0
    7.7994  -13.4708    0.0000 C   0  0
    8.4756  -12.9873    0.0000 C   0  0
    9.1959  -13.3914    0.0000 C   0  0
    9.2027  -14.2162    0.0000 C   0  0
    9.9207  -14.6210    0.0000 N   0  0
   10.6318  -14.2008    0.0000 C   0  0
   10.6202  -13.3716    0.0000 C   0  0
    9.9017  -12.9706    0.0000 C   0  0
   11.3258  -12.9521    0.0000 C   0  0
   12.0343  -12.5295    0.0000 N   0  0
    9.8899  -12.1456    0.0000 N   0  0
   10.5984  -11.7230    0.0000 C   0  0
   11.3152  -12.1294    0.0000 C   0  0
   12.0232  -11.7074    0.0000 C   0  0
   10.5815  -10.9039    0.0000 C   0  0
    9.8591  -10.5053    0.0000 C   0  0
   11.4500   -9.6666    0.0000 C   0  0
   11.2865  -10.4796    0.0000 C   0  0
   12.0103  -10.8857    0.0000 C   0  0
   12.6194  -10.3215    0.0000 N   0  0
   12.2699   -9.5687    0.0000 C   0  0
    4.9507  -12.5157    0.0000 C   0  0
    4.5345  -11.8036    0.0000 N   0  0
    4.7665  -11.0128    0.0000 C   0  0
    4.0877  -10.5439    0.0000 C   0  0
    3.4320  -11.0446    0.0000 C   0  0
    3.7057  -11.8229    0.0000 C   0  0
  5  6  1  0
 16 17  3  0
 14 16  1  0
  7  8  1  0
 15 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
 21 26  2  0
  6  7  1  0
 25 22  2  0
 22 19  1  0
 10 11  1  0
 22 23  1  0
 25 26  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  7  2  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 13 14  2  0
  2 29  1  0
  1  2  2  0
 29 30  1  0
 30 31  1  0
 14 15  1  0
 15 10  2  0
 10  9  1  0
  6  4  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
M  END

><pIC50 value against TTDC00077>
7.36653154442041

><pIC50 value against TTDC00178>
8.53760200210104

$$$$

  SciTegic01161211242D

 34 38  0  0  0  0            999 V2000
   19.0234  -18.9071    0.0000 C   0  0
   18.7547  -19.6901    0.0000 C   0  0
   19.2987  -20.3113    0.0000 C   0  0
   19.8304  -18.7461    0.0000 C   0  0
   21.2079  -19.3748    0.0000 O   0  0
   20.3755  -19.3642    0.0000 C   0  0
   20.1091  -20.1537    0.0000 C   0  0
   20.7786  -20.6499    0.0000 C   0  0
   21.4548  -20.1664    0.0000 C   0  0
   22.1751  -20.5705    0.0000 C   0  0
   22.1819  -21.3954    0.0000 C   0  0
   22.8999  -21.8001    0.0000 N   0  0
   23.6109  -21.3799    0.0000 C   0  0
   23.5994  -20.5508    0.0000 C   0  0
   22.8809  -20.1497    0.0000 C   0  0
   24.3050  -20.1312    0.0000 C   0  0
   25.0135  -19.7086    0.0000 N   0  0
   22.8691  -19.3248    0.0000 N   0  0
   23.5776  -18.9021    0.0000 C   0  0
   24.2943  -19.3085    0.0000 C   0  0
   25.0024  -18.8866    0.0000 C   0  0
   23.5606  -18.0830    0.0000 C   0  0
   22.8383  -17.6845    0.0000 C   0  0
   24.4292  -16.8458    0.0000 C   0  0
   24.2657  -17.6587    0.0000 C   0  0
   24.9895  -18.0648    0.0000 C   0  0
   25.5985  -17.5007    0.0000 N   0  0
   25.2490  -16.7479    0.0000 C   0  0
   17.9299  -19.6902    0.0000 C   0  0
   17.5173  -18.9757    0.0000 N   0  0
   16.6923  -18.9758    0.0000 C   0  0
   16.2798  -18.2614    0.0000 C   0  0
   15.4548  -18.2614    0.0000 C   0  0
   15.0422  -17.5470    0.0000 O   0  0
  5  6  1  0
 16 17  3  0
 14 16  1  0
  7  8  1  0
 15 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
 21 26  2  0
  6  7  1  0
 25 22  2  0
 22 19  1  0
 10 11  1  0
 22 23  1  0
 25 26  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  7  2  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 13 14  2  0
  2 29  1  0
  1  2  2  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
 15 10  2  0
 31 32  1  0
 10  9  1  0
 32 33  1  0
  6  4  2  0
 33 34  1  0
M  END

><pIC50 value against TTDC00077>
7.67778070526608

><pIC50 value against TTDC00178>
8.63827216398241

$$$$

  CDK    9/16/09,9:48

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.0897   -5.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -6.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032   -6.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -6.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014   -5.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177   -5.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   -4.8930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973   -4.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743   -4.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -5.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -6.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733   -7.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742   -9.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -8.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -7.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -8.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -7.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292   -7.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126   -8.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251   -9.0037    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -7.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116   -7.0900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -8.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519   -7.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767   -7.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913   -6.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -8.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075   -8.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765   -9.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609   -9.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -9.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8289   -9.5753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978   -9.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9126  -10.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 15 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  3  0  0  0  0 
  5  6  2  0  0  0  0 
 19 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 17  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 16 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  1  0  0  0  0 
  3  4  2  0  0  0  0 
 29 32  1  1  0  0  0 
 14 15  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 12  1  0  0  0  0 
 32 34  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.36653154442041

><pIC50 value against TTDC00178>
6.74472749489669

$$$$

          11280715262D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00077>
7.88605664769316

><pIC50 value against TTDC00178>
7.88605664769316

$$$$

  SciTegic01161211252D

 36 40  0  0  0  0            999 V2000
   11.9323    0.4242    0.0000 C   0  0
   11.9323   -0.4014    0.0000 C   0  0
   12.6433   -0.8073    0.0000 C   0  0
   13.3589   -0.4014    0.0000 C   0  0
   13.3589    0.4242    0.0000 C   0  0
   12.6433    0.8438    0.0000 C   0  0
   14.0720   -0.8130    0.0000 C   0  0
   14.7863   -0.4036    0.0000 C   0  0
   15.4994   -0.8153    0.0000 C   0  0
   15.4949   -1.6387    0.0000 C   0  0
   16.2071   -2.0503    0.0000 N   0  0
   16.9270   -1.6407    0.0000 C   0  0
   16.9255   -0.8105    0.0000 C   0  0
   16.2081   -0.4031    0.0000 C   0  0
   16.2050    0.4226    0.0000 N   0  0
   16.9218    0.8403    0.0000 C   0  0
   17.6338    0.4270    0.0000 C   0  0
   18.3453    0.8440    0.0000 C   0  0
   16.9136    1.6632    0.0000 C   0  0
   17.6220    2.0782    0.0000 C   0  0
   18.3403    1.6704    0.0000 C   0  0
   18.9555    2.2253    0.0000 N   0  0
   18.6148    2.9779    0.0000 C   0  0
   17.7921    2.8875    0.0000 C   0  0
   16.1962    2.0672    0.0000 C   0  0
   11.2192   -0.8130    0.0000 S   0  0
   10.5049   -0.4036    0.0000 N   0  0
   10.7966   -1.5235    0.0000 O   0  0
   11.8001   -1.3958    0.0000 O   0  0
   10.5060    0.4255    0.0000 C   0  0
    9.7916    0.8393    0.0000 C   0  0
    9.0759    0.4269    0.0000 C   0  0
    9.0750   -0.3997    0.0000 C   0  0
    9.7899   -0.8139    0.0000 C   0  0
   17.6383   -0.3984    0.0000 C   0  0
   18.3577   -0.8132    0.0000 N   0  0
 16 17  2  0
  1  6  2  0
 17 18  1  0
 18 21  2  0
  8  9  1  0
 20 19  2  0
 19 16  1  0
 20 21  1  0
  2  3  2  0
  9 10  2  0
  3  4  1  0
 10 11  1  0
  4  5  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  2  0
 19 25  1  0
  5  6  1  0
  2 26  1  0
 12 13  1  0
 26 27  1  0
 26 28  2  0
 13 14  2  0
 26 29  2  0
 27 30  1  0
 14  9  1  0
  4  7  1  0
 14 15  1  0
  1  2  1  0
 27 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 15 16  1  0
  7  8  2  0
 13 35  1  0
 35 36  3  0
M  END

><pIC50 value against TTDC00077>
6.4089353929735

><pIC50 value against TTDC00178>
8.52287874528034

$$$$

  CDK    9/16/09,9:48

 30 33  0  0  0  0  0  0  0  0999 V2000
   12.8339  -18.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8327  -18.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5466  -19.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2623  -18.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5448  -17.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2605  -18.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8755  -17.4575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399  -16.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7175  -16.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201  -17.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1187  -19.2463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1181  -20.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1189  -21.7206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8353  -21.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8328  -20.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050  -21.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4025  -20.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6170  -20.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1340  -20.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6211  -21.5644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5456  -20.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2544  -19.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3099  -20.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8957  -20.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0716  -20.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574  -19.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6618  -20.9062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377  -20.9087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4279  -21.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235  -20.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 15 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  3  0  0  0  0 
  5  6  2  0  0  0  0 
 19 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 17  2  0  0  0  0 
 25 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 27 28  1  0  0  0  0 
 16 13  2  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 28 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.3767507096021

><pIC50 value against TTDC00178>
7

$$$$

  SciTegic01161211252D

 35 39  0  0  0  0            999 V2000
    7.3236   -7.7958    0.0000 C   0  0
    7.3224   -8.6232    0.0000 C   0  0
    8.0372   -9.0360    0.0000 N   0  0
    8.7537   -8.6227    0.0000 C   0  0
    8.7508   -7.7922    0.0000 C   0  0
    8.0354   -7.3830    0.0000 C   0  0
    9.4688   -9.0341    0.0000 C   0  0
   10.1826   -8.6204    0.0000 C   0  0
   10.8977   -9.0318    0.0000 C   0  0
   10.8943   -9.8553    0.0000 C   0  0
   11.6086  -10.2666    0.0000 N   0  0
   12.3234   -9.8529    0.0000 C   0  0
   12.3195   -9.0236    0.0000 C   0  0
   11.6046   -8.6160    0.0000 C   0  0
   13.0275   -8.6058    0.0000 C   0  0
   13.7398   -8.1897    0.0000 N   0  0
   11.5991   -7.7911    0.0000 N   0  0
   12.3107   -7.3738    0.0000 C   0  0
   13.0238   -7.7850    0.0000 C   0  0
   13.7350   -7.3684    0.0000 C   0  0
   12.2994   -6.5540    0.0000 C   0  0
   11.5799   -6.1503    0.0000 C   0  0
   13.1754   -5.3203    0.0000 C   0  0
   13.0076   -6.1351    0.0000 C   0  0
   13.7318   -6.5458    0.0000 C   0  0
   14.3453   -5.9828    0.0000 N   0  0
   13.9983   -5.2260    0.0000 C   0  0
    6.6076   -9.0351    0.0000 C   0  0
    5.8935   -8.6220    0.0000 N   0  0
    5.8981   -7.7974    0.0000 C   0  0
    5.1880   -7.3844    0.0000 C   0  0
    4.4708   -7.7928    0.0000 N   0  0
    4.4682   -8.6188    0.0000 C   0  0
    5.1828   -9.0363    0.0000 C   0  0
    3.7582   -7.3771    0.0000 C   0  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
 20 25  2  0
  9 10  2  0
 24 21  2  0
 21 18  1  0
  2  3  1  0
 21 22  1  0
 24 25  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
  1  2  2  0
  2 28  1  0
 13 14  2  0
 28 29  1  0
 29 30  1  0
 14  9  1  0
  4  7  1  0
  3  4  2  0
 15 16  3  0
 13 15  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7  8  2  0
 32 35  1  0
M  END

><pIC50 value against TTDC00077>
7.53760200210104

><pIC50 value against TTDC00178>
8.95860731484177

$$$$

          11290713132D 1   1.00000     0.00000     0

 25 30  0     0  0            999 V2000
   -1.1600  -11.8463    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2936  -11.8463    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0013  -11.0618    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4073  -11.0376    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2642  -13.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6566  -12.5127    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8951  -13.8267    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4722  -13.6598    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5209  -12.8025    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3090  -12.4307    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0359  -12.9269    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9741  -13.8065    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1828  -14.1772    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2288  -10.7534    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1170  -12.4825    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2929  -13.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1176  -13.9036    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9397  -13.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9376  -12.4769    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3464  -13.1898    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1664  -13.1913    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5785  -12.4804    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1646  -11.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3459  -11.7689    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6969  -10.6181    0.0000 N   0  0  0  0  0  0           0  0  0
  7  5  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  4 14  2  0     0  0
 15 16  1  0     0  0
  1  6  2  0     0  0
  5 16  2  0     0  0
 15  2  2  0     0  0
  1  2  1  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  6  9  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  8  7  1  0     0  0
  3 25  1  0     0  0
 25  4  1  0     0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  25
M  SBL   1  2  29  30
M  SMT   1 N
M  END

><pIC50 value against TTDC00077>
6.68824613894425

><pIC50 value against TTDC00178>
6.68824613894425

$$$$

          11280714442D 1   1.00000     0.00000     0

 25 30  0     0  0            999 V2000
    4.0542   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375    0.7083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -2.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -2.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3125   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1875    0.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0000   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -2.2375    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  8  2  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 11  1  0     0  0
 15 10  1  0     0  0
 16  6  2  0     0  0
 17  5  2  0     0  0
 18 12  1  0     0  0
 19 13  1  0     0  0
 20 15  1  0     0  0
 21 14  1  0     0  0
 22 19  2  0     0  0
 23 18  2  0     0  0
 24 21  2  0     0  0
 25 20  2  0     0  0
 15 12  2  0     0  0
  9  3  2  0     0  0
 13 14  2  0     0  0
 23 25  1  0     0  0
  6  7  1  0     0  0
 24 22  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.50863830616573

><pIC50 value against TTDC00178>
6.50863830616573

$$$$

  CDK    6/4/10,11:41

 31 34  0  0  0  0  0  0  0  0999 V2000
   20.7777   -6.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7766   -7.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4914   -7.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2078   -7.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4896   -6.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2061   -6.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8218   -5.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4857   -5.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6625   -5.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0632   -6.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0618   -7.6809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0611   -8.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3462   -8.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3452   -9.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0599  -10.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7771   -9.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7745   -8.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4911   -8.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2044   -8.0833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6325   -8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9173   -8.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2036   -8.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4883   -8.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7746   -8.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0594   -8.9083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3464   -8.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6333   -8.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6275   -9.7243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3411  -10.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0604   -9.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9108  -10.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
 25 30  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
  3  4  2  0  0  0  0 
 28 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.34678748622466

><pIC50 value against TTDC00178>
8.19382002601611

$$$$

          11280715262D 1   1.00000     0.00000     0

 50 58  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -6.8292    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3542   -6.8125    0.0000 N   0  3  0  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -6.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    7.3542   -7.6375    0.0000 O   0  5  0  0  0  0           0  0  0
    8.0667   -6.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4792   -7.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 25  1  0     0  0
 20 26  1  0     0  0
 21 22  1  0     0  0
 12 22  1  1     0  0
 23 21  1  0     0  0
 24 11  1  0     0  0
 25 30  2  0     0  0
 26 31  1  0     0  0
 27 29  1  0     0  0
 28 26  2  0     0  0
 29 13  1  0     0  0
 30 23  1  0     0  0
 31 23  2  0     0  0
 32 19  1  0     0  0
 33 20  1  0     0  0
 34 20  2  0     0  0
 35 19  2  0     0  0
 36 21  2  0     0  0
 37 24  2  0     0  0
 10 38  1  1     0  0
  1 39  1  6     0  0
 40 14  1  0     0  0
 41 15  1  0     0  0
 42 18  1  0     0  0
 43 17  1  0     0  0
 44 22  1  0     0  0
 45 38  1  0     0  0
 46 49  1  0     0  0
 47 48  1  0     0  0
 48 41  2  0     0  0
 49 40  2  0     0  0
  6 50  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 46 43  2  0     0  0
  8 11  2  0     0  0
 27 24  1  0     0  0
 47 42  2  0     0  0
 25 28  1  0     0  0
M  CHG  4  19   1  20   1  32  -1  33  -1
M  END

><pIC50 value against TTDC00077>
6.90308998699194

><pIC50 value against TTDC00178>
6.90308998699194

$$$$

          11280715092D 1   1.00000     0.00000     0

 17 19  0     0  0            999 V2000
   -0.2000    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500    2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    3.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4792    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    3.3958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2333    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458    2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958    2.9375    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7542    0.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9333    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    2.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9833    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583    1.6833    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  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10 13  1  0     0  0
 11  7  2  0     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  9  1  0     0  0
 15  8  1  0     0  0
 16 15  2  0     0  0
 17 11  1  0     0  0
  5  3  1  0     0  0
 16 10  1  0     0  0
 14 17  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.76955107862173

><pIC50 value against TTDC00178>
5.76955107862173

$$$$

  SciTegic01161211242D

 37 41  0  0  0  0            999 V2000
   -1.6117  -27.1205    0.0000 C   0  0
   -1.6140  -27.9511    0.0000 C   0  0
   -0.8997  -28.3624    0.0000 N   0  0
   -0.1849  -27.9487    0.0000 C   0  0
   -0.1889  -27.1194    0.0000 C   0  0
   -0.9037  -26.7119    0.0000 C   0  0
   -0.9098  -25.8817    0.0000 N   0  0
   -0.2037  -25.4586    0.0000 C   0  0
    0.5160  -25.8633    0.0000 C   0  0
    1.2232  -25.4399    0.0000 C   0  0
   -0.2201  -24.6392    0.0000 C   0  0
    0.6429  -23.3981    0.0000 C   0  0
    0.4841  -24.2136    0.0000 C   0  0
    1.2117  -24.6160    0.0000 C   0  0
    1.8184  -24.0471    0.0000 N   0  0
    1.4637  -23.2951    0.0000 C   0  0
    0.5235  -26.7033    0.0000 C   0  0
    1.2315  -26.2855    0.0000 N   0  0
   -2.3256  -26.7070    0.0000 C   0  0
   -3.0407  -27.1184    0.0000 C   0  0
   -3.7545  -26.7049    0.0000 C   0  0
   -3.7509  -25.8796    0.0000 C   0  0
   -4.4640  -25.4661    0.0000 C   0  0
   -5.1800  -25.8776    0.0000 C   0  0
   -5.1786  -26.7069    0.0000 C   0  0
   -4.4649  -27.1166    0.0000 C   0  0
   -0.9427  -24.2412    0.0000 C   0  0
   -4.4624  -24.6411    0.0000 O   0  0
   -3.7471  -24.2300    0.0000 C   0  0
   -3.7455  -23.4050    0.0000 C   0  0
   -3.0303  -22.9939    0.0000 N   0  0
   -2.3182  -23.4077    0.0000 C   0  0
   -1.6051  -23.0001    0.0000 C   0  0
   -1.5993  -22.1747    0.0000 N   0  0
   -2.3128  -21.7587    0.0000 C   0  0
   -3.0321  -22.1679    0.0000 C   0  0
   -0.8824  -21.7663    0.0000 C   0  0
 17 18  3  0
  8  9  2  0
  1 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
 10 14  2  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 13 11  2  0
 23 24  2  0
 11  8  1  0
 24 25  1  0
 13 14  1  0
 25 26  2  0
 26 21  1  0
  5  6  2  0
 11 27  1  0
  6  1  1  0
 23 28  1  0
  1  2  2  0
 28 29  1  0
  6  7  1  0
 29 30  1  0
  3  4  2  0
 30 31  1  0
 31 32  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
  7  8  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  5 17  1  0
 34 37  1  0
M  END

><pIC50 value against TTDC00077>
7.27572413039921

><pIC50 value against TTDC00178>
8.32790214206428

$$$$

  SciTegic12111210002D

 33 38  0  0  0  0            999 V2000
   -0.4417    1.8667    0.0000 C   0  0
    0.3833    1.8667    0.0000 C   0  0
    0.8708    1.2000    0.0000 C   0  0
   -0.6958    2.6542    0.0000 C   0  0
   -0.8542    1.1542    0.0000 C   0  0
    0.6417    2.6542    0.0000 C   0  0
   -0.0292    3.1375    0.0000 N   0  0
   -0.8542   -0.2750    0.0000 C   0  0
   -0.4417    0.4375    0.0000 N   0  0
   -1.6792   -0.2750    0.0000 N   0  0
    0.6583    0.4042    0.0000 C   0  0
   -0.4417   -0.9917    0.0000 N   0  0
   -1.6792    1.1542    0.0000 C   0  0
    1.6917    1.2417    0.0000 C   0  0
    1.3500   -0.0458    0.0000 N   0  0
   -2.0917    0.4375    0.0000 C   0  0
    1.9875    0.4750    0.0000 C   0  0
    0.3833   -2.4208    0.0000 N   0  0
   -1.4792    2.9083    0.0000 O   0  0
    1.4250    2.9083    0.0000 O   0  0
   -0.8542   -1.7042    0.0000 C   0  0
    0.3833   -0.9917    0.0000 C   0  0
    0.7958   -1.7042    0.0000 C   0  0
   -0.4417   -2.4208    0.0000 C   0  0
   -2.0917    1.8667    0.0000 C   0  0
    2.2125    1.8833    0.0000 C   0  0
    0.7958   -3.1333    0.0000 C   0  0
   -2.9167    0.4375    0.0000 C   0  0
    2.8042    0.3458    0.0000 C   0  0
   -2.9167    1.8667    0.0000 C   0  0
    3.0292    1.7542    0.0000 C   0  0
   -3.3292    1.1542    0.0000 C   0  0
    3.3250    0.9875    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  1  1  0
  5  1  1  0
  6  2  1  0
  7  4  1  0
  8  9  1  0
  9  5  2  0
 10 16  1  0
 11  3  2  0
 12  8  1  0
 13  5  1  0
 14  3  1  0
 15 11  1  0
 16 13  2  0
 17 14  2  0
 18 23  1  0
 19  4  2  0
 20  6  2  0
 21 12  1  0
 22 12  1  0
 23 22  1  0
 24 21  1  0
 25 13  1  0
 26 14  1  0
 27 18  1  0
 28 16  1  0
 29 17  1  0
 30 25  2  0
 31 26  2  0
 32 30  1  0
 33 31  1  0
  7  6  1  0
 17 15  1  0
  8 10  2  0
 28 32  2  0
 33 29  2  0
 18 24  1  0
M  END

><pIC50 value against TTDC00077>
8.88605664769316

><pIC50 value against TTDC00178>
9

$$$$

  SciTegic01161211242D

 27 30  0  0  0  0            999 V2000
   14.3716   -8.0330    0.0000 C   0  0
   14.3694   -8.8636    0.0000 C   0  0
   15.0836   -9.2749    0.0000 N   0  0
   15.7984   -8.8612    0.0000 C   0  0
   15.7945   -8.0319    0.0000 C   0  0
   15.0796   -7.6244    0.0000 C   0  0
   15.0735   -6.7942    0.0000 N   0  0
   15.7796   -6.3711    0.0000 C   0  0
   16.4993   -6.7758    0.0000 C   0  0
   17.2065   -6.3524    0.0000 C   0  0
   15.7632   -5.5517    0.0000 C   0  0
   16.6263   -4.3106    0.0000 C   0  0
   16.4674   -5.1261    0.0000 C   0  0
   17.1950   -5.5285    0.0000 C   0  0
   17.8017   -4.9596    0.0000 N   0  0
   17.4470   -4.2076    0.0000 C   0  0
   16.5068   -7.6158    0.0000 C   0  0
   17.2148   -7.1980    0.0000 N   0  0
   13.6577   -7.6195    0.0000 C   0  0
   12.9427   -8.0309    0.0000 C   0  0
   12.2288   -7.6174    0.0000 C   0  0
   12.2324   -6.7921    0.0000 C   0  0
   11.5194   -6.3786    0.0000 C   0  0
   10.8033   -6.7901    0.0000 C   0  0
   10.8048   -7.6194    0.0000 C   0  0
   11.5184   -8.0291    0.0000 C   0  0
   14.3542   -6.3902    0.0000 C   0  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
  7  8  1  0
  5 17  1  0
 17 18  3  0
  8  9  2  0
  1 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
 10 14  2  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 13 11  2  0
 23 24  2  0
 11  8  1  0
 24 25  1  0
 13 14  1  0
 25 26  2  0
 26 21  1  0
  5  6  2  0
  7 27  1  0
M  END

><pIC50 value against TTDC00077>
5

><pIC50 value against TTDC00178>
6.35654732351381

$$$$

  Mrv0541 04051115152D          

 20 22  0  0  0  0            999 V2000
   -0.2557    0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    1.7229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -0.3396    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807   -0.3396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -0.3396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -1.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702   -1.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6847   -1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702   -2.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -2.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -2.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 10  5  2  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 20 14  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END

><pIC50 value against TTDC00077>
5.22184874961636

><pIC50 value against TTDC00178>
5.22184874961636

$$$$

  CDK    6/4/10,11:41

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.0319  -20.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307  -21.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456  -22.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620  -21.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438  -20.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603  -20.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760  -20.2817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399  -19.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166  -19.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173  -20.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159  -22.0726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153  -22.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004  -23.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994  -24.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141  -24.5461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312  -24.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287  -23.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453  -22.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586  -22.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133  -22.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286  -23.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423  -22.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575  -23.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712  -22.8888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569  -22.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8636  -21.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2774  -22.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265  -23.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977  -21.1452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 29  1  1  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.82390874094432

><pIC50 value against TTDC00178>
8.45593195564972

$$$$

  CDK    9/16/09,10:8

 29 32  0  0  0  0  0  0  0  0999 V2000
    7.1232  -15.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221  -16.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8369  -16.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8351  -15.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3287  -15.2961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460  -15.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5512  -16.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3381  -16.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164  -15.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611  -16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599  -17.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747  -18.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912  -17.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883  -16.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729  -16.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7027  -18.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7027  -18.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4170  -19.2749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1318  -18.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1278  -18.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4130  -17.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465  -16.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463  -15.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451  -18.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310  -17.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4094  -16.7994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8402  -17.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5569  -17.2013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4087  -15.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  6  4  2  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 13 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
 11 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 26  1  0  0  0  0 
 26  2  1  0  0  0  0 
 12 13  2  0  0  0  0 
 20 27  1  0  0  0  0 
  3  7  2  0  0  0  0 
 27 28  3  0  0  0  0 
 13 14  1  0  0  0  0 
  1 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.55284196865778

><pIC50 value against TTDC00178>
7.97881070093006

$$$$

  CDK    6/4/10,11:41

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.0442   -3.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430   -3.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579   -4.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742   -3.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -3.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -2.5940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521   -1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -1.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283   -4.3847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277   -5.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -6.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265   -6.8580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435   -6.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410   -5.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576   -5.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -4.7871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -5.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -5.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297   -5.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -5.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508   -4.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -3.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778   -4.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814   -5.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673   -5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0900   -3.9494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853   -3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.55284196865778

><pIC50 value against TTDC00178>
8.03151705144606

$$$$

          11280714512D 1   1.00000     0.00000     0

 39 43  0     1  0            999 V2000
    9.2042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6417   -2.7292    0.0000 C   0  0  2  0  0  0           0  0  0
    9.3000   -3.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4917   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -2.8042    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3542   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -1.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0667   -2.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -3.1417    0.0000 C   0  0  1  0  0  0           0  0  0
    6.3417   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -3.1625    0.0000 C   0  0  1  0  0  0           0  0  0
   10.5167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -6.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4917   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7625   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -3.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2042   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -5.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6667   -3.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5125   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3375   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7417   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3375   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  7  1  1     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  8  2  1  0     0  0
  9 13  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 23  1  0     0  0
 15 10  1  0     0  0
 16  6  1  0     0  0
 17 11  1  0     0  0
 18 14  2  0     0  0
 19  5  2  0     0  0
 20  8  1  0     0  0
 21  7  2  0     0  0
 22 15  1  0     0  0
 23 31  1  0     0  0
 15 24  1  6     0  0
 25 14  1  0     0  0
 26 15  1  0     0  0
 27 24  1  0     0  0
 13 28  1  6     0  0
 29 12  1  0     0  0
 30 16  1  0     0  0
 31 34  1  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34 28  1  0     0  0
 35 30  2  0     0  0
 36 29  2  0     0  0
 37 33  2  0     0  0
 38 32  1  0     0  0
 39 37  1  0     0  0
 16 12  2  0     0  0
 36 35  1  0     0  0
 17  8  1  0     0  0
 20 22  1  0     0  0
 38 39  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.47886191629596

><pIC50 value against TTDC00178>
5.47886191629596

$$$$

  SciTegic01161211252D

 35 39  0  0  0  0            999 V2000
   17.3916    0.7283    0.0000 N   0  0
   17.7954    1.4540    0.0000 C   0  0
   17.3769    2.1608    0.0000 C   0  0
   16.5516    2.1540    0.0000 N   0  0
   16.1465    1.4342    0.0000 C   0  0
   16.5667    0.7212    0.0000 C   0  0
   16.1323    2.8645    0.0000 C   0  0
   17.8129    0.0190    0.0000 C   0  0
   17.4091   -0.7005    0.0000 C   0  0
   15.9819   -0.7041    0.0000 C   0  0
   15.9807   -1.5315    0.0000 C   0  0
   16.6956   -1.9444    0.0000 C   0  0
   17.4120   -1.5310    0.0000 C   0  0
   16.6938   -0.2914    0.0000 C   0  0
   18.1271   -1.9424    0.0000 C   0  0
   18.8409   -1.5288    0.0000 C   0  0
   19.5561   -1.9402    0.0000 C   0  0
   19.5527   -2.7636    0.0000 C   0  0
   20.2670   -3.1749    0.0000 N   0  0
   20.9818   -2.7612    0.0000 C   0  0
   20.9778   -1.9319    0.0000 C   0  0
   20.2630   -1.5244    0.0000 C   0  0
   21.6858   -1.5141    0.0000 C   0  0
   22.3982   -1.0980    0.0000 N   0  0
   20.2574   -0.6994    0.0000 N   0  0
   20.9691   -0.2821    0.0000 C   0  0
   21.6821   -0.6933    0.0000 C   0  0
   22.3933   -0.2767    0.0000 C   0  0
   20.9577    0.5376    0.0000 C   0  0
   20.2383    0.9414    0.0000 C   0  0
   21.8338    1.7714    0.0000 C   0  0
   21.6659    0.9566    0.0000 C   0  0
   22.3901    0.5459    0.0000 C   0  0
   23.0037    1.1089    0.0000 N   0  0
   22.6566    1.8657    0.0000 C   0  0
 16 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  2  0
  3  4  1  0
 20 21  1  0
 10 11  2  0
 21 22  2  0
 22 17  1  0
  4  5  1  0
 11 12  1  0
 23 24  3  0
 21 23  1  0
  5  6  1  0
 22 25  1  0
 12 13  2  0
 25 26  1  0
 13  9  1  0
 26 27  2  0
  1  2  1  0
 27 28  1  0
 28 33  2  0
  9 14  2  0
 32 29  2  0
 29 26  1  0
 14 10  1  0
 29 30  1  0
 32 33  1  0
  4  7  1  0
 13 15  1  0
 15 16  2  0
  1  8  1  0
 31 32  1  0
 33 34  1  0
 34 35  1  0
 35 31  2  0
M  END

><pIC50 value against TTDC00077>
7.01772876696043

><pIC50 value against TTDC00178>
8.00436480540245

$$$$

          11280715322D 1   1.00000     0.00000     0

 34 41  0     1  0            999 V2000
    8.4625   -0.3750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5375   -0.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4000   -0.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1042    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -1.1417    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6875   -1.1417    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1292    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    2.9583    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2250   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    2.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0167    2.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5750    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -1.1417    0.0000 H   0  0  0  0  0  0           0  0  0
    8.9042   -1.3542    0.0000 H   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  9  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  1  1  0     0  0
 16  2  1  0     0  0
 17 15  2  0     0  0
 18 10  1  0     0  0
 19 13  2  0     0  0
 20 12  2  0     0  0
 21  3  1  0     0  0
 22 28  1  0     0  0
 23  6  1  0     0  0
 24 16  2  0     0  0
 25 15  1  0     0  0
 26 17  1  0     0  0
 27 18  2  0     0  0
 28 23  1  0     0  0
 29 25  2  0     0  0
 30 29  1  0     0  0
 31 27  1  0     0  0
 32 24  1  0     0  0
  7 33  1  6     0  0
  6 34  1  6     0  0
 11 17  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
 26 30  2  0     0  0
 22  7  1  0     0  0
 18 16  1  0     0  0
 13 14  1  0     0  0
 32 31  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6.60205999132796

><pIC50 value against TTDC00178>
6.60205999132796

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
   -3.6862    1.9931    0.0000 N   0  0
   -2.9515    1.6148    0.0000 C   0  0
   -2.2587    2.0561    0.0000 C   0  0
   -2.2924    2.8807    0.0000 O   0  0
   -3.0250    3.2622    0.0000 C   0  0
   -3.7240    2.8190    0.0000 C   0  0
   -5.1151   -0.4815    0.0000 C   0  0
   -4.4003   -0.8944    0.0000 C   0  0
   -3.6838   -0.4810    0.0000 C   0  0
   -3.6867    0.3495    0.0000 C   0  0
   -4.4021    0.7586    0.0000 C   0  0
   -2.9687   -0.8924    0.0000 C   0  0
   -2.2549   -0.4788    0.0000 C   0  0
   -1.5398   -0.8902    0.0000 C   0  0
   -1.5432   -1.7136    0.0000 C   0  0
   -0.8289   -2.1249    0.0000 N   0  0
   -0.1141   -1.7112    0.0000 C   0  0
   -0.1180   -0.8819    0.0000 C   0  0
   -0.8329   -0.4744    0.0000 C   0  0
    0.5900   -0.4641    0.0000 C   0  0
    1.3023   -0.0480    0.0000 N   0  0
   -0.8384    0.3506    0.0000 N   0  0
   -0.1268    0.7679    0.0000 C   0  0
    0.5863    0.3567    0.0000 C   0  0
    1.2975    0.7733    0.0000 C   0  0
   -0.1381    1.5876    0.0000 C   0  0
   -0.8576    1.9914    0.0000 C   0  0
    0.7379    2.8214    0.0000 C   0  0
    0.5701    2.0066    0.0000 C   0  0
    1.2943    1.5959    0.0000 C   0  0
    1.9078    2.1589    0.0000 N   0  0
    1.5608    2.9157    0.0000 C   0  0
   -5.1208    0.3542    0.0000 C   0  0
   -4.3992    1.5836    0.0000 C   0  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  2  3  1  0
  9 10  1  0
 20 21  3  0
 18 20  1  0
  3  4  1  0
 19 22  1  0
 10 11  2  0
 22 23  1  0
  4  5  1  0
 23 24  2  0
  9 12  1  0
 24 25  1  0
 25 30  2  0
  5  6  1  0
 29 26  2  0
 26 23  1  0
 12 13  2  0
 26 27  1  0
 29 30  1  0
  1  2  1  0
 13 14  1  0
 33  7  2  0
 14 15  2  0
 28 29  1  0
 30 31  1  0
 31 32  1  0
 32 28  2  0
 15 16  1  0
 11 33  1  0
  7  8  1  0
 11 34  1  0
 34  1  1  0
M  END

><pIC50 value against TTDC00077>
6.52287874528034

><pIC50 value against TTDC00178>
8.92081875395237

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    2.0042    0.9333    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9292    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    1.7333    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2125    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292    1.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8292   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250    2.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9250    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    1.2208    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1792    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    2.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0417   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    2.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9667    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    3.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  2  2  0     0  0
  9  5  1  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12  1  1  0     0  0
  4 13  1  1     0  0
 14  7  2  0     0  0
 15 14  1  0     0  0
 16 17  1  0     0  0
 11 17  1  6     0  0
 18 15  1  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
 23 27  1  0     0  0
 24 28  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 28 21  1  0     0  0
 29 22  1  0     0  0
 11  9  1  0     0  0
 10 15  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.93741801577184

><pIC50 value against TTDC00178>
5.95979337242529

$$$$

          11280715562D 1   1.00000     0.00000     0

 72 84  0     0  0            999 V2000
    5.8944   -1.7445    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8227   -2.4366    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3517   -1.2198    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0390   -1.2115    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0003   -0.6161    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3355   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3780   -0.6124    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5751   -3.0865    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0225   -0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2556   -1.4687    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -1.7215    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1050   -2.7978    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3232   -0.7761    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8587   -3.9556    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1142    0.6371    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1361   -4.3247    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3842   -3.7126    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0516   -0.7451    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6687    1.0435    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1312   -1.4311    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2327    0.6452    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4358    0.8498    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2062   -2.7964    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7970   -4.6739    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0592   -5.1127    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6162   -1.7580    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7517   -0.3687    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6867   -3.8246    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5942   -0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7629   -1.6936    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2418   -3.2788    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3870   -5.3945    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1206   -0.6588    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0530   -1.3513    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2325   -0.6133    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -1.2943    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3427   -1.7016    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4269   -2.3924    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8791   -1.1824    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1917   -1.1824    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2274   -0.5741    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1544   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1938    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6824   -3.0392    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8812    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9781   -1.4181    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2673   -1.6981    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1452   -2.7495    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9022   -0.7264    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4056   -3.9163    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0244    0.6718    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1325   -4.2766    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8766   -3.6634    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8260   -0.7324    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5348    1.0768    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8931   -1.4188    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0942    0.6772    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6988    0.7822    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0477   -2.7567    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4796   -4.6291    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2185   -5.0594    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6210   -1.6996    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4687   -0.3121    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5754   -3.7669    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3780   -0.3235    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5257   -1.6895    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0137   -3.2158    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8940   -5.3332    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1033   -0.5946    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1792   -1.2863    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0088   -0.6107    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0723   -1.2926    0.0000 C   0  0  0  0  0  0           0  0  0
 36 30  2  0     0  0
  5 13  1  0     0  0
 27 33  2  0     0  0
  7  9  1  0     0  0
 18 20  2  0     0  0
 14 16  1  0     0  0
 21 19  1  0     0  0
 36 35  1  0     0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9  6  2  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12  2  1  0     0  0
 13 10  2  0     0  0
 14  8  1  0     0  0
 15  6  1  0     0  0
 16 17  1  0     0  0
 17 12  1  0     0  0
 18  7  1  0     0  0
 19 15  1  0     0  0
 20 11  1  0     0  0
 21  9  1  0     0  0
 22 15  2  0     0  0
 23  8  1  0     0  0
 24 14  1  0     0  0
 25 16  1  0     0  0
 26 10  1  0     0  0
 27 13  1  0     0  0
 28 17  1  0     0  0
 29 18  1  0     0  0
 30 20  1  0     0  0
 31 28  1  0     0  0
 32 25  1  0     0  0
 33 34  1  0     0  0
 34 26  2  0     0  0
 35 29  2  0     0  0
 38 37  1  0     0  0
 39 37  1  0     0  0
 40 39  1  0     0  0
 41 39  2  0     0  0
 42 40  2  0     0  0
 43 45  2  0     0  0
 44 38  1  0     0  0
 45 41  1  0     0  0
 46 37  1  0     0  0
 47 40  1  0     0  0
 48 38  1  0     0  0
 49 46  2  0     0  0
 50 44  1  0     0  0
 51 43  1  0     0  0
 52 53  1  0     0  0
 53 48  1  0     0  0
 54 42  1  0     0  0
 55 57  1  0     0  0
 56 47  1  0     0  0
 57 45  1  0     0  0
 58 51  2  0     0  0
 59 44  1  0     0  0
 60 50  1  0     0  0
 61 52  1  0     0  0
 62 46  1  0     0  0
 63 49  1  0     0  0
 64 53  1  0     0  0
 65 54  1  0     0  0
 66 56  1  0     0  0
 67 64  1  0     0  0
 68 61  1  0     0  0
 69 70  1  0     0  0
 70 62  2  0     0  0
 71 65  2  0     0  0
 72 66  2  0     0  0
 41 49  1  0     0  0
 63 69  2  0     0  0
 42 43  1  0     0  0
 54 56  2  0     0  0
 50 52  1  0     0  0
 51 55  1  0     0  0
 72 71  1  0     0  0
M  END

><pIC50 value against TTDC00077>
5.43179827593301

><pIC50 value against TTDC00178>
5.43179827593301

$$$$

  CDK    6/4/10,11:41

 36 39  0  0  0  0  0  0  0  0999 V2000
    3.1109   -4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -4.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244   -5.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   -4.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226   -3.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391   -4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547   -3.4731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187   -2.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -3.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949   -5.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -6.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -6.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -7.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -7.7372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102   -7.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -6.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -6.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374   -5.6662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -6.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506   -6.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631   -6.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782   -6.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -6.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842   -5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937   -4.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114   -5.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149   -6.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -6.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0234   -4.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188   -4.0035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0247   -3.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939   -4.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8436   -4.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133   -2.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420   -2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  4  6  1  0  0  0  0 
 31 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 31 34  2  0  0  0  0 
  6  7  1  0  0  0  0 
 32 35  1  0  0  0  0 
 16 17  2  0  0  0  0 
 32 36  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.53760200210104

><pIC50 value against TTDC00178>
7.65757731917779

$$$$

  SciTegic01161211222D

 47 50  0  0  0  0            999 V2000
    5.9752   -3.6462    0.0000 C   0  0
    5.7364   -4.4343    0.0000 C   0  0
    4.9403   -4.7487    0.0000 C   0  0
    4.2525   -4.3587    0.0000 C   0  0  1  0  0  0
    4.1276   -3.5599    0.0000 C   0  0  1  0  0  0
    3.3292   -3.4319    0.0000 C   0  0
    2.9607   -4.1516    0.0000 C   0  0
    3.5314   -4.7244    0.0000 C   0  0
    2.1456   -4.2792    0.0000 C   0  0
    3.4008   -5.5390    0.0000 O   0  0
    4.2458   -5.1833    0.0000 O   0  0
    3.9083   -2.7583    0.0000 H   0  0
    4.6443   -2.9390    0.0000 C   0  0  2  0  0  0
    5.4955   -2.9749    0.0000 C   0  0  2  0  0  0
    4.7064   -1.4682    0.0000 C   0  0  2  0  0  0
    4.2473   -2.1879    0.0000 C   0  0  1  0  0  0
    3.4230   -2.1542    0.0000 C   0  0
    4.8542   -3.7333    0.0000 O   0  0
    6.3431   -4.9932    0.0000 C   0  0
    7.1306   -4.7472    0.0000 O   0  0
    6.3167   -2.9708    0.0000 H   0  0
    5.5576   -1.5041    0.0000 C   0  0  2  0  0  0
    5.9491   -2.2552    0.0000 C   0  0  1  0  0  0
    6.4038   -1.5406    0.0000 C   0  0
    6.8083   -0.8208    0.0000 C   0  0
    7.1958   -1.7500    0.0000 C   0  0
    5.3375   -0.7000    0.0000 O   0  0
    5.9177   -0.1135    0.0000 C   0  0
    5.6999    0.6822    0.0000 O   0  0
    6.7158   -0.3228    0.0000 C   0  0
    4.3251   -0.7365    0.0000 O   0  0
    3.5009   -0.7009    0.0000 C   0  0
    3.1196    0.0307    0.0000 O   0  0
    3.0579   -1.3969    0.0000 C   0  0
    2.2337   -1.3613    0.0000 C   0  0
    1.7907   -2.0573    0.0000 C   0  0
    0.9665   -2.0217    0.0000 C   0  0
    0.5235   -2.7177    0.0000 C   0  0
   -0.3007   -2.6820    0.0000 C   0  0
   -0.7437   -3.3780    0.0000 C   0  0
   -1.5679   -3.3424    0.0000 C   0  0
   -2.0109   -4.0384    0.0000 C   0  0
   -2.8351   -4.0028    0.0000 C   0  0
   -3.2781   -4.6988    0.0000 C   0  0
   -4.1023   -4.6631    0.0000 C   0  0
   -4.5453   -5.3591    0.0000 C   0  0
    6.7417   -2.4667    0.0000 H   0  0
 24 23  1  0
 22 24  1  0
  4  5  1  0
  8 10  2  0
  4 11  1  1
 24 25  1  0
 13  5  1  0
 24 26  1  0
  5 12  1  6
 22 27  1  6
 13 14  1  0
 27 28  1  0
 14  1  1  0
 28 29  2  0
  2  3  1  0
 28 30  1  0
  3  4  1  0
 15 31  1  1
  5  6  1  0
 31 32  1  0
 13 16  1  0
 32 33  2  0
 14 23  1  0
 32 34  1  0
 22 15  1  0
 34 35  1  0
 15 16  1  0
 35 36  1  0
  6  7  2  0
 36 37  1  0
 16 17  1  6
 37 38  1  0
  7  8  1  0
 38 39  1  0
 13 18  1  6
 39 40  1  0
  8  4  1  0
 40 41  1  0
  2 19  1  0
 41 42  1  0
  1  2  2  0
 42 43  1  0
 19 20  1  0
 43 44  1  0
  7  9  1  0
 44 45  1  0
 14 21  1  1
 45 46  1  0
 23 22  1  0
 23 47  1  6
M  END

><pIC50 value against TTDC00077>
9.09691001300806

><pIC50 value against TTDC00178>
5.49620931694282

$$$$

  SciTegic01161211232D

 35 39  0  0  0  0            999 V2000
   -6.0362   -3.4604    0.0000 C   0  0
   -4.9980   -2.8585    0.0000 N   0  0
   -3.9579   -3.4569    0.0000 C   0  0
   -4.9998   -1.3577    0.0000 C   0  0
   -3.7006   -0.6045    0.0000 C   0  0
   -3.7006    0.8244    0.0000 C   0  0
   -2.4915    1.5389    0.0000 C   0  0
   -1.2274    0.8244    0.0000 N   0  0
   -1.2274   -0.6045    0.0000 C   0  0
   -2.4915   -1.3190    0.0000 C   0  0
    0.0000   -1.3190    0.0000 C   0  0
    0.0000   -2.8198    0.0000 C   0  0
    1.2099   -3.6844    0.0000 C   0  0
    0.7406   -5.1091    0.0000 C   0  0
    1.4421   -6.0827    0.0000 O   0  0
   -0.7593   -5.1030    0.0000 N   0  0
   -1.2171   -3.6746    0.0000 C   0  0
   -2.3546   -3.2923    0.0000 O   0  0
    2.6363   -3.2179    0.0000 C   0  0
    2.9566   -1.7623    0.0000 C   0  0
    4.4249   -1.6425    0.0000 N   0  0
    5.0429   -0.6138    0.0000 C   0  0
    5.0165   -3.0136    0.0000 C   0  0
    6.4446   -3.4854    0.0000 C   0  0
    6.7308   -4.9780    0.0000 C   0  0
    5.6044   -5.9610    0.0000 C   0  0
    4.1643   -5.4754    0.0000 C   0  0
    3.8901   -3.9966    0.0000 C   0  0
    1.2274   -0.6045    0.0000 C   0  0
    2.4732   -1.3190    0.0000 C   0  0
    3.7372   -0.6045    0.0000 C   0  0
    3.7372    0.8244    0.0000 C   0  0
    2.4732    1.5389    0.0000 C   0  0
    1.2274    0.8244    0.0000 C   0  0
    8.8938   -2.3940    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  2  0
 13 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 19  1  0
 28 23  1  0
 11 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34  8  1  0
 34 29  1  0
M  END

><pIC50 value against TTDC00077>
7.49485002168009

><pIC50 value against TTDC00178>
7.34678748622466

$$$$

  SciTegic01161211252D

 35 39  0  0  0  0            999 V2000
   -3.6445   -6.0027    0.0000 N   0  0
   -2.9099   -6.3811    0.0000 C   0  0
   -2.2171   -5.9398    0.0000 C   0  0
   -2.2507   -5.1151    0.0000 C   0  0
   -2.9833   -4.7337    0.0000 C   0  0
   -3.6823   -5.1769    0.0000 C   0  0
   -5.0734   -8.4773    0.0000 C   0  0
   -4.3586   -8.8902    0.0000 C   0  0
   -3.6422   -8.4769    0.0000 C   0  0
   -3.6450   -7.6463    0.0000 C   0  0
   -4.3604   -7.2372    0.0000 C   0  0
   -2.9270   -8.8882    0.0000 C   0  0
   -2.2132   -8.4746    0.0000 C   0  0
   -1.4981   -8.8860    0.0000 C   0  0
   -1.5015   -9.7094    0.0000 C   0  0
   -0.7872  -10.1207    0.0000 N   0  0
   -0.0724   -9.7070    0.0000 C   0  0
   -0.0764   -8.8778    0.0000 C   0  0
   -0.7912   -8.4702    0.0000 C   0  0
    0.6316   -8.4600    0.0000 C   0  0
    1.3440   -8.0438    0.0000 N   0  0
   -0.7968   -7.6452    0.0000 N   0  0
   -0.0851   -7.2279    0.0000 C   0  0
    0.6280   -7.6392    0.0000 C   0  0
    1.3392   -7.2226    0.0000 C   0  0
   -0.0964   -6.4082    0.0000 C   0  0
   -0.8159   -6.0045    0.0000 C   0  0
    0.7796   -5.1745    0.0000 C   0  0
    0.6118   -5.9892    0.0000 C   0  0
    1.3359   -6.4000    0.0000 C   0  0
    1.9495   -5.8369    0.0000 N   0  0
    1.6025   -5.0801    0.0000 C   0  0
   -5.0792   -7.6417    0.0000 C   0  0
   -4.3576   -6.4122    0.0000 C   0  0
   -1.5543   -4.6728    0.0000 O   0  0
  1  6  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  2  3  1  0
  9 10  1  0
 20 21  3  0
 18 20  1  0
  3  4  1  0
 19 22  1  0
 10 11  2  0
 22 23  1  0
  4  5  1  0
 23 24  2  0
  9 12  1  0
 24 25  1  0
 25 30  2  0
  5  6  1  0
 29 26  2  0
 26 23  1  0
 12 13  2  0
 26 27  1  0
 29 30  1  0
  1  2  1  0
 13 14  1  0
 33  7  2  0
 14 15  2  0
 28 29  1  0
 30 31  1  0
 31 32  1  0
 32 28  2  0
 15 16  1  0
 11 33  1  0
  7  8  1  0
 11 34  1  0
 34  1  1  0
 16 17  2  0
  4 35  1  0
M  END

><pIC50 value against TTDC00077>
7.27572413039921

><pIC50 value against TTDC00178>
8.53760200210104

$$$$

          11280715092D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   -0.4083    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583    2.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708    3.6750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4375    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792    2.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    3.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8500    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    3.1958    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.1333    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    2.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1833    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9625    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -0.0125    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  5  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  7  2  0     0  0
 11  5  2  0     0  0
 12  9  1  0     0  0
 13  8  2  0     0  0
 14 10  1  0     0  0
 15 13  1  0     0  0
 16  8  1  0     0  0
 17 13  1  0     0  0
 18 16  2  0     0  0
 19 18  1  0     0  0
  6  3  1  0     0  0
 12 14  2  0     0  0
 17 19  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.25963731050576

><pIC50 value against TTDC00178>
5.25963731050576

$$$$

  CDK    9/16/09,10:8

 34 38  0  0  0  0  0  0  0  0999 V2000
    6.1657   -0.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8788   -0.2190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900   -0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3010   -0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3010    0.6008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5857    1.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8788    0.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0138    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7268    0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398    1.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1528    0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1528   -0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8786   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6061   -0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6061    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8847    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096   -0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0271   -1.8577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7407   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7407   -0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0263   -0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4516   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1647    0.2060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0263    0.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4715    0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7497    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1872    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1822    1.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4670    2.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7546    1.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1304    2.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4624    3.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2611    3.0582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  9 10  1  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 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  3  0  0  0  0 
 22 25  1  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  7  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 31  1  0  0  0  0 
 30 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 26  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 34 30  1  0  0  0  0 
 27 25  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.38721614328026

><pIC50 value against TTDC00178>
7.85387196432176

$$$$

  SciTegic01161211252D

 36 40  0  0  0  0            999 V2000
   10.7162  -18.2377    0.0000 C   0  0
   10.7162  -19.0627    0.0000 C   0  0
   11.4261  -19.4706    0.0000 C   0  0
   12.1405  -19.0627    0.0000 C   0  0
   12.1405  -18.2377    0.0000 C   0  0
   11.4261  -17.8206    0.0000 C   0  0
   12.8525  -19.4763    0.0000 C   0  0
   13.5704  -19.0649    0.0000 C   0  0
   14.2823  -19.4787    0.0000 C   0  0
   14.2778  -20.3014    0.0000 C   0  0
   14.9887  -20.7150    0.0000 N   0  0
   15.7077  -20.3036    0.0000 C   0  0
   15.7061  -19.4738    0.0000 C   0  0
   14.9898  -19.0644    0.0000 C   0  0
   14.9913  -18.2394    0.0000 N   0  0
   15.7023  -17.8241    0.0000 C   0  0
   16.4133  -18.2348    0.0000 C   0  0
   17.1283  -17.8203    0.0000 C   0  0
   15.6942  -17.0018    0.0000 C   0  0
   16.4060  -16.5848    0.0000 C   0  0
   17.1233  -16.9946    0.0000 C   0  0
   17.7370  -16.4369    0.0000 N   0  0
   17.3945  -15.6853    0.0000 C   0  0
   16.5724  -15.7760    0.0000 C   0  0
   14.9779  -16.5958    0.0000 C   0  0
    9.9977  -17.8275    0.0000 S   0  0
    9.2864  -18.2423    0.0000 N   0  0
   10.4045  -17.1102    0.0000 O   0  0
    9.5794  -17.1102    0.0000 O   0  0
   13.5635  -20.7112    0.0000 C   0  0
    8.5278  -17.9124    0.0000 C   0  0
    7.9776  -18.5291    0.0000 C   0  0
    8.3924  -19.2404    0.0000 C   0  0
    9.2016  -19.0673    0.0000 C   0  0
   16.4178  -19.0596    0.0000 C   0  0
   17.1398  -19.4731    0.0000 N   0  0
 16 17  2  0
  1  6  2  0
 17 18  1  0
 18 21  2  0
  8  9  1  0
 20 19  2  0
 19 16  1  0
 20 21  1  0
  2  3  2  0
  9 10  2  0
  3  4  1  0
 10 11  1  0
  4  5  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  2  0
 19 25  1  0
  5  6  1  0
  1 26  1  0
 12 13  1  0
 26 27  1  0
 26 28  2  0
 13 14  2  0
 26 29  2  0
 14  9  1  0
 10 30  1  0
 27 31  1  0
  4  7  1  0
 14 15  1  0
  1  2  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 27  1  0
 15 16  1  0
  7  8  2  0
 13 35  1  0
 35 36  3  0
M  END

><pIC50 value against TTDC00077>
5.14874165128093

><pIC50 value against TTDC00178>
7.67778070526608

$$$$

  SciTegic01161211252D

 31 34  0  0  0  0            999 V2000
   10.6837  -10.6150    0.0000 C   0  0
   10.6837  -11.4400    0.0000 C   0  0
   11.3982  -11.8479    0.0000 C   0  0
   12.1081  -11.4400    0.0000 C   0  0
   12.1081  -10.6150    0.0000 C   0  0
   11.3982  -10.1979    0.0000 C   0  0
   12.8201  -11.8536    0.0000 C   0  0
   13.5378  -11.4423    0.0000 C   0  0
   14.2497  -11.8559    0.0000 C   0  0
   14.2452  -12.6787    0.0000 C   0  0
   14.9608  -13.0922    0.0000 N   0  0
   15.6751  -12.6808    0.0000 C   0  0
   15.6736  -11.8511    0.0000 C   0  0
   14.9619  -11.4416    0.0000 C   0  0
   14.9588  -10.6166    0.0000 N   0  0
   15.6698  -10.2015    0.0000 C   0  0
   16.3853  -10.6121    0.0000 C   0  0
   17.0958  -10.1978    0.0000 C   0  0
   15.6616   -9.3793    0.0000 C   0  0
   16.3734   -8.9621    0.0000 C   0  0
   17.0907   -9.3719    0.0000 C   0  0
   17.7043   -8.8144    0.0000 N   0  0
   17.3618   -8.0582    0.0000 C   0  0
   16.5397   -8.1489    0.0000 C   0  0
   14.9454   -8.9731    0.0000 C   0  0
    9.9698  -10.2048    0.0000 S   0  0
    9.2540  -10.6196    0.0000 N   0  0
   10.3766   -9.4829    0.0000 O   0  0
    9.5516   -9.4829    0.0000 O   0  0
   16.3898  -11.4370    0.0000 C   0  0
   17.1073  -11.8507    0.0000 N   0  0
  4  7  1  0
 14 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
  1  6  2  0
 17 18  1  0
 18 21  2  0
  8  9  1  0
 20 19  2  0
 19 16  1  0
 20 21  1  0
  2  3  2  0
  9 10  2  0
  3  4  1  0
 10 11  1  0
  4  5  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  2  0
 19 25  1  0
  5  6  1  0
  1 26  1  0
 12 13  1  0
 26 27  1  0
 26 28  2  0
 13 14  2  0
 26 29  2  0
 14  9  1  0
 13 30  1  0
 30 31  3  0
M  END

><pIC50 value against TTDC00077>
6.94309514866353

><pIC50 value against TTDC00178>
8.26760624017703

$$$$

  CDK    9/16/09,9:48

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.8676  -11.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664  -12.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806  -12.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963  -12.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788  -11.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946  -11.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097  -11.0876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514  -10.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537  -11.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523  -12.8768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517  -13.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525  -15.3515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690  -14.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665  -14.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386  -14.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360  -14.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497  -13.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8328  -14.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456  -15.1954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796  -13.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885  -13.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570  -14.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713  -13.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955  -13.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098  -13.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053  -14.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295  -14.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5440  -13.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674  -13.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7781  -14.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594  -15.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373  -15.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 15 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  3  0  0  0  0 
  5  6  2  0  0  0  0 
 19 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 17  2  0  0  0  0 
 25 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 27 28  1  0  0  0  0 
 16 13  2  0  0  0  0 
 28 29  2  0  0  0  0 
  1  2  2  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 
  3  4  2  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.30102999566398

><pIC50 value against TTDC00178>
6.95860731484177

$$$$

  SciTegic01161211242D

 31 35  0  0  0  0            999 V2000
   -1.0712  -23.1441    0.0000 C   0  0
   -1.2877  -22.3447    0.0000 C   0  0
   -2.1148  -22.3036    0.0000 C   0  0
   -2.4096  -23.0776    0.0000 C   0  0
   -1.7645  -23.5971    0.0000 O   0  0
   -0.3554  -23.5566    0.0000 C   0  0
   -0.3566  -24.3832    0.0000 C   0  0
    1.0737  -24.3828    0.0000 C   0  0
    1.0708  -23.5529    0.0000 C   0  0
    0.3561  -23.1441    0.0000 C   0  0
    1.0769  -21.9246    0.0000 C   0  0
    1.7786  -22.3560    0.0000 C   0  0
    2.5017  -21.9615    0.0000 C   0  0
    1.0925  -21.1045    0.0000 C   0  0
    1.8103  -20.7079    0.0000 C   0  0
    2.5178  -21.1347    0.0000 C   0  0
    2.8208  -19.8327    0.0000 C   0  0
    1.9977  -19.9033    0.0000 C   0  0
    1.7809  -23.1368    0.0000 C   0  0
    0.3866  -20.6788    0.0000 C   0  0
   -3.1188  -23.4955    0.0000 C   0  0
   -3.8363  -23.0894    0.0000 N   0  0
   -3.8380  -22.2647    0.0000 C   0  0
   -4.5513  -21.8587    0.0000 C   0  0
   -5.2642  -22.2735    0.0000 C   0  0
   -5.2591  -23.0988    0.0000 C   0  0
   -4.5412  -23.5093    0.0000 C   0  0
    0.3579  -24.7957    0.0000 N   0  0
    0.3535  -22.3198    0.0000 N   0  0
    2.4939  -22.7217    0.0000 N   0  0
    3.1422  -20.5937    0.0000 N   0  0
 13 16  2  0
  7 28  1  0
 15 14  2  0
 14 11  1  0
 15 16  1  0
  3  4  2  0
 28  8  2  0
  4  5  1  0
  8  9  1  0
  5  1  1  0
 16 31  1  0
 31 17  1  0
 17 18  2  0
 18 15  1  0
  9 10  2  0
 10  6  1  0
 19 30  3  0
  9 19  1  0
  1  2  2  0
 14 20  1  0
  6  1  1  0
 10 29  1  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
 29 11  1  0
  6  7  2  0
 11 12  2  0
  2  3  1  0
 12 13  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 TTDC00077>
6.4089353929735

><pIC50 value against TTDC00178>
7.38721614328026

$$$$

          11280714572D 1   1.00000     0.00000     0

 52 55  0     1  0            999 V2000
    4.7917   -1.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5000   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5042   -0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -0.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3542    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -1.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2167   -1.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0792    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -2.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5042    1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    1.2708    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3667    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792    2.5083    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6542    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9292    0.0333    0.0000 C   0  0  1  0  0  0           0  0  0
    9.0750    0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7917   -0.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5042    2.5000    0.0000 C   0  0  1  0  0  0           0  0  0
    6.2167    1.2708    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7917    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7792   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6292   -2.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6542    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3417   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -3.6500    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  1  1  0     0  0
  6  7  1  0     0  0
  9  7  1  1     0  0
  8  2  2  0     0  0
  9 14  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
  3 12  1  6     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15 19  1  0     0  0
 27 16  1  1     0  0
 17 10  1  0     0  0
 18  8  1  0     0  0
 19 20  1  1     0  0
 20 11  2  0     0  0
 21 12  1  0     0  0
 22 15  1  1     0  0
 23 19  1  0     0  0
 24 13  1  0     0  0
 25  6  2  0     0  0
  1 26  1  1     0  0
 27 29  1  0     0  0
 28 16  1  0     0  0
 29 22  1  0     0  0
 30 24  1  0     0  0
 31 18  2  0     0  0
 32 21  2  0     0  0
 33  9  1  0     0  0
 34 23  1  0     0  0
 35 34  1  0     0  0
 36 18  1  0     0  0
 24 37  1  6     0  0
 33 38  1  6     0  0
 39  5  1  0     0  0
 40  5  1  0     0  0
 41 44  1  0     0  0
 42 21  1  0     0  0
 43 41  1  0     0  0
 44 27  1  0     0  0
 45 33  1  0     0  0
 46 36  1  0     0  0
 47 42  1  0     0  0
 48 49  1  0     0  0
 49 51  1  0     0  0
 50 47  1  0     0  0
 51 50  1  0     0  0
 52 48  1  0     0  0
 17  2  1  0     0  0
 35 22  1  0     0  0
 28 30  1  1     0  0
 43 28  1  0     0  0
M  END

><pIC50 value against TTDC00077>
8.60205999132796

><pIC50 value against TTDC00178>
8.18045606445813

$$$$

  CDK    6/4/10,11:41

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.0694  -20.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0682  -21.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7831  -22.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4995  -21.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7813  -20.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4978  -20.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1135  -20.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7774  -19.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9541  -19.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3548  -20.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3534  -22.0643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3528  -22.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6379  -23.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6369  -24.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3516  -24.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0687  -24.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0662  -23.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7828  -22.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4961  -22.4666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9242  -22.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2089  -23.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4952  -22.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7800  -23.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663  -22.8805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9806  -22.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1739  -21.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7601  -22.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110  -23.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8398  -21.1369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 29  1  6  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.74472749489669

><pIC50 value against TTDC00178>
8.88605664769316

$$$$

          08180812472D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
    4.7118   -1.5581    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4287   -1.1444    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4258   -0.3132    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7100    0.0962    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9963   -1.1449    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9976   -0.3199    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2134   -0.0637    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7274   -0.7305    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2114   -1.3986    0.0000 S   0  0  0  0  0  0           0  0  0
    1.9051   -0.7318    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4940   -0.0145    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6691   -0.0129    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2544   -0.7279    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6706   -1.4459    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4942   -1.4439    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1394    0.1023    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8511    0.5212    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7062    0.9218    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9892    1.3313    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2798    0.9128    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5631    1.3185    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5576    2.1479    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2693    2.5636    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9845    2.1520    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5971    2.7050    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2604    3.4585    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4398    3.3710    0.0000 N   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  8 10  1  0     0  0
  3  4  2  0     0  0
  3 16  1  0     0  0
  6  7  1  0     0  0
 16 17  3  0     0  0
  7  8  2  0     0  0
  4 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 21 20  2  0     0  0
 20 19  1  0     0  0
 22 23  2  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 10 11  2  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
  5  1  1  0     0  0
 12 13  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.50863830616573

><pIC50 value against TTDC00178>
6.63827216398241

$$$$

  CDK    6/4/10,11:41

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.6019   -7.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008   -8.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3155   -8.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0319   -8.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3137   -7.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0302   -7.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6458   -7.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3097   -6.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4866   -6.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875   -7.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861   -8.8677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8854   -9.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1705  -10.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1695  -10.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8842  -11.3409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6013  -10.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5987  -10.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3152   -9.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0285   -9.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569   -9.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417  -10.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0281   -9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129  -10.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -9.6839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -8.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -8.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798   -8.8488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763   -9.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904  -10.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -8.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
8.60205999132796

><pIC50 value against TTDC00178>
8.65757731917779

$$$$

          11280715572D 1   1.00000     0.00000     0

 77 87  0     1  0            999 V2000
    5.4125   -0.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0167    0.3458    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5292   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -0.9000    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8292   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -4.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417   -4.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7375   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375    0.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6292    0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5917   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -0.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3042    0.2875    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0000   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6500   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -8.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -6.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4250   -3.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792    1.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -0.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7042   -7.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -7.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8167    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9917    0.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0125   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9250   -5.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4792    2.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6042   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3292   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8875   -8.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042    0.8833    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3000   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167    3.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042   -8.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2167   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  2  0     0  0
  4 10  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7 33  1  0     0  0
  8 32  1  0     0  0
  9 14  1  0     0  0
 10 11  1  0     0  0
 11 18  1  0     0  0
 12 20  2  0     0  0
 13 12  1  0     0  0
 14 23  2  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17  1  1  0     0  0
 18 29  1  0     0  0
 19 27  1  0     0  0
 20 26  1  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23 45  1  0     0  0
 24  1  1  0     0  0
 25  2  1  0     0  0
 26 24  1  0     0  0
 27 25  1  0     0  0
 28 17  1  0     0  0
 29 28  1  0     0  0
 30  9  1  0     0  0
 31 10  1  0     0  0
 32 31  2  0     0  0
 33 30  2  0     0  0
 34 12  1  0     0  0
 35 14  1  0     0  0
 36 13  2  0     0  0
 37 11  2  0     0  0
 38 17  1  0     0  0
 39  2  1  0     0  0
 40 38  1  0     0  0
 41 54  1  0     0  0
 42 51  2  0     0  0
 43 53  1  0     0  0
 44 36  1  0     0  0
 45 50  1  0     0  0
 46 20  1  0     0  0
 47 18  2  0     0  0
 48 19  2  0     0  0
 49 23  1  0     0  0
 50 38  1  0     0  0
 51 47  1  0     0  0
 52 48  1  0     0  0
 53 46  2  0     0  0
 54 49  2  0     0  0
 55 16  2  0     0  0
 56 15  2  0     0  0
 57 26  2  0     0  0
 58 29  2  0     0  0
 59 27  2  0     0  0
 60 45  2  0     0  0
 61 30  1  0     0  0
 62 31  1  0     0  0
 63 37  1  0     0  0
 64 36  1  0     0  0
 65 34  1  0     0  0
 66 35  1  0     0  0
 67 32  1  0     0  0
 68 33  1  0     0  0
 69 44  1  0     0  0
 70 41  1  0     0  0
 71 43  1  0     0  0
 72 42  1  0     0  0
 39 73  1  6     0  0
 74 53  1  0     0  0
 75 52  1  0     0  0
 76 51  1  0     0  0
 77 54  1  0     0  0
 40 39  1  0     0  0
 13 19  1  0     0  0
 43 34  2  0     0  0
 52 44  2  0     0  0
 42 37  1  0     0  0
 35 41  2  0     0  0
  5  6  1  0     0  0
  8  6  2  0     0  0
  7 22  1  0     0  0
  5  7  2  0     0  0
 21  8  1  0     0  0
M  END

><pIC50 value against TTDC00077>
5.09691001300806

><pIC50 value against TTDC00178>
5.09691001300806

$$$$

  CDK    9/16/09,9:48

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4138  -17.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127  -18.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271  -19.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430  -18.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253  -17.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413  -17.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567  -17.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208  -16.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981  -16.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997  -17.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983  -19.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976  -19.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985  -21.5163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152  -21.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127  -20.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842  -21.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817  -20.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957  -20.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875  -20.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998  -21.3600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261  -19.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352  -19.4469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120  -20.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265  -19.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510  -19.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655  -19.2733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611  -20.7013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856  -20.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466  -21.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957  -21.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202  -21.4218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302  -22.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2346  -20.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 15 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  3  0  0  0  0 
  5  6  2  0  0  0  0 
 19 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 17  2  0  0  0  0 
 25 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 27 28  1  0  0  0  0 
 16 13  2  0  0  0  0 
 27 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 28 30  1  0  0  0  0 
 13 14  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.10237290870956

><pIC50 value against TTDC00178>
6.82390874094432

$$$$

          11280715262D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00077>
7

><pIC50 value against TTDC00178>
7

$$$$

  SciTegic01161211242D

 31 35  0  0  0  0            999 V2000
    1.1264   -8.2958    0.0000 C   0  0
    1.1276   -9.1232    0.0000 C   0  0
    0.4128   -9.5360    0.0000 C   0  0
    0.4146   -7.8830    0.0000 C   0  0
   -0.3008   -8.2922    0.0000 C   0  0
   -0.3011   -9.1232    0.0000 C   0  0
   -1.0915   -9.3798    0.0000 S   0  0
   -1.5799   -8.7073    0.0000 C   0  0
   -1.0911   -8.0352    0.0000 C   0  0
   -1.4958   -7.3167    0.0000 C   0  0
   -4.9389   -8.2833    0.0000 C   0  0
   -4.9401   -9.1107    0.0000 C   0  0
   -4.2253   -9.5235    0.0000 C   0  0
   -4.2271   -7.8705    0.0000 C   0  0
   -3.5117   -8.2797    0.0000 C   0  0
   -3.5114   -9.1107    0.0000 C   0  0
   -2.7210   -9.3673    0.0000 N   0  0
   -2.2326   -8.6948    0.0000 C   0  0
   -2.7214   -8.0227    0.0000 C   0  0
   -2.3167  -10.0792    0.0000 C   0  0
   -2.7342  -10.7907    0.0000 C   0  0
   -2.3268  -11.5081    0.0000 C   0  0
   -2.7443  -12.2196    0.0000 N   0  0
   -2.3369  -12.9370    0.0000 C   0  0
   -3.5693  -12.2138    0.0000 C   0  0
   -2.3167   -7.3042    0.0000 C   0  0
   -1.2254   -6.5364    0.0000 C   0  0
   -1.8852   -6.0415    0.0000 N   0  0
   -2.5595   -6.5161    0.0000 C   0  0
   -0.5167   -6.1167    0.0000 O   0  0
   -3.2792   -6.1000    0.0000 O   0  0
 15 16  1  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
 20 21  1  0
  9 10  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
 11 12  2  0
 23 25  1  0
  2  3  1  0
 19 26  1  0
 26 10  2  0
 12 13  1  0
 13 16  2  0
  3  6  2  0
 10 27  1  0
 27 28  1  0
 28 29  1  0
 29 26  1  0
 15 14  2  0
 27 30  2  0
 14 11  1  0
 29 31  2  0
M  END

><pIC50 value against TTDC00077>
6.73754891026957

><pIC50 value against TTDC00178>
6.59345981956605

$$$$

  SciTegic01181116592D

 37 40  0  0  0  0            999 V2000
   -2.7033   -7.5085    0.0000 C   0  0  2  0  0  0
   -2.7033   -8.3336    0.0000 C   0  0
   -1.9906   -8.7399    0.0000 C   0  0  1  0  0  0
   -1.2779   -8.3336    0.0000 C   0  0
   -1.2779   -7.5085    0.0000 C   0  0  2  0  0  0
   -1.9906   -7.0898    0.0000 O   0  0
   -4.1295   -6.6835    0.0000 C   0  0
   -3.4168   -7.9149    0.0000 O   0  0
   -2.7042   -6.6835    0.0000 C   0  0
   -3.4168   -6.2647    0.0000 C   0  0
   -4.8398   -7.9200    0.0000 C   0  0
   -4.8387   -8.7450    0.0000 C   0  0
   -5.5531   -9.1607    0.0000 O   0  0
   -4.1259   -9.9837    0.0000 C   0  0  2  0  0  0
   -3.4103  -10.3931    0.0000 C   0  0
   -4.8363  -10.3952    0.0000 C   0  0
   -4.8351  -11.2202    0.0000 O   0  0
   -2.6957   -9.9817    0.0000 C   0  0
   -1.9801  -10.3911    0.0000 O   0  0
   -2.6969   -9.1566    0.0000 O   0  0
   -4.1271   -9.1587    0.0000 O   0  0
   -1.9984   -9.5650    0.0000 H   0  0
   -0.5617   -7.0960    0.0000 C   0  0
    0.1522   -7.5127    0.0000 C   0  0
    0.1499   -8.3378    0.0000 C   0  0
    0.8595   -8.7503    0.0000 C   0  0
    0.8571   -9.5753    0.0000 C   0  0
    0.1451   -9.9859    0.0000 C   0  0
    0.1423  -10.8102    0.0000 C   0  0
    0.8526  -11.2236    0.0000 C   0  0
    1.5712  -10.8108    0.0000 C   0  0
    1.5705   -9.9879    0.0000 C   0  0
   -1.9881   -6.2705    0.0000 C   0  0
   -2.7115   -5.8584    0.0000 C   0  0
   -0.5741  -11.2182    0.0000 O   0  0
   -4.1295   -7.5085    0.0000 C   0  0  1  0  0  0
   -4.7129   -6.9251    0.0000 H   0  0
 16 17  1  0
  3  4  1  0
 15 18  1  0
  7 10  1  0
 18 19  2  0
 36  8  1  0
 18 20  1  0
  3 20  1  0
  8  1  1  0
 14 21  1  0
  1  9  1  0
  3 22  1  6
  9 10  1  0
  5 23  1  6
  5  4  1  0
 23 24  1  0
 36 11  1  0
 24 25  1  0
  5  6  1  0
 25 26  1  0
 11 12  1  0
 26 27  1  0
  7 36  1  0
 27 28  2  0
 12 13  2  0
 28 29  1  0
 12 21  1  0
 29 30  2  0
 30 31  1  0
  1  2  1  6
 31 32  2  0
 32 27  1  0
 14 15  1  0
  1  6  1  0
  9 33  1  0
 14 16  1  6
  9 34  1  0
  2  3  1  0
 29 35  1  0
 36 37  1  6
M  END

><pIC50 value against TTDC00077>
8.13076828026902

><pIC50 value against TTDC00178>
8.39794000867204

$$$$

  Mrv0541 04051115152D          

 40 43  0  0  0  0            999 V2000
   -3.1438   -0.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438   -0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -1.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438   -2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438   -3.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583   -2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583   -1.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583    0.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294    0.3566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    2.3439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    1.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294    1.1816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6861    1.5396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5025    2.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    2.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    2.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    1.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501    2.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5529    0.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710   -1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070   -0.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840   -1.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749   -0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979    0.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784    1.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109    0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4879   -0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   -0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420   -2.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -2.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
 13 10  1  6  0  0  0
 12 11  1  0  0  0  0
 17 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
 34 32  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END

><pIC50 value against TTDC00077>
8.39794000867204

><pIC50 value against TTDC00178>
8.27572413039921

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
   16.6819  -16.5125    0.0000 C   0  0
   16.6807  -17.3398    0.0000 C   0  0
   17.3956  -17.7527    0.0000 N   0  0
   18.1120  -17.3394    0.0000 C   0  0
   18.1091  -16.5088    0.0000 C   0  0
   17.3938  -16.0997    0.0000 C   0  0
   18.8271  -17.7507    0.0000 C   0  0
   19.5409  -17.3371    0.0000 C   0  0
   20.2561  -17.7485    0.0000 C   0  0
   20.2527  -18.5719    0.0000 C   0  0
   20.9670  -18.9832    0.0000 N   0  0
   21.6818  -18.5695    0.0000 C   0  0
   21.6778  -17.7403    0.0000 C   0  0
   20.9630  -17.3327    0.0000 C   0  0
   22.3858  -17.3225    0.0000 C   0  0
   23.0982  -16.9063    0.0000 N   0  0
   20.9574  -16.5077    0.0000 N   0  0
   21.6691  -16.0904    0.0000 C   0  0
   22.3821  -16.5017    0.0000 C   0  0
   23.0933  -16.0851    0.0000 C   0  0
   21.6577  -15.2707    0.0000 C   0  0
   20.9383  -14.8670    0.0000 C   0  0
   22.5338  -14.0370    0.0000 C   0  0
   22.3659  -14.8517    0.0000 C   0  0
   23.0901  -15.2625    0.0000 C   0  0
   23.7037  -14.6994    0.0000 N   0  0
   23.3566  -13.9426    0.0000 C   0  0
   15.9673  -16.1001    0.0000 C   0  0
   15.9671  -15.2751    0.0000 N   0  0
   16.6851  -14.8580    0.0000 C   0  0
   16.6869  -14.0366    0.0000 C   0  0
   15.9742  -13.6204    0.0000 C   0  0
   15.2580  -14.0318    0.0000 C   0  0
   15.2545  -14.8595    0.0000 C   0  0
   15.9771  -12.7954    0.0000 N   0  0
   15.2641  -12.3804    0.0000 C   0  0
   16.6930  -12.3854    0.0000 C   0  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
 20 25  2  0
  9 10  2  0
 24 21  2  0
 21 18  1  0
  2  3  1  0
 21 22  1  0
 24 25  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
  1  2  2  0
  1 28  1  0
 13 14  2  0
 28 29  1  0
 29 30  1  0
 14  9  1  0
  4  7  1  0
  3  4  2  0
 15 16  3  0
 13 15  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7  8  2  0
 32 35  1  0
 14 17  1  0
 35 36  1  0
 35 37  1  0
M  END

><pIC50 value against TTDC00077>
7.25963731050576

><pIC50 value against TTDC00178>
8.55284196865778

$$$$

          08180812472D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
    6.6216  -21.6740    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3386  -21.2603    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3358  -20.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6198  -20.0197    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9063  -21.2608    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9075  -20.4359    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1233  -20.1797    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6373  -20.8464    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1213  -21.5145    0.0000 S   0  0  0  0  0  0           0  0  0
    3.8150  -20.8477    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4038  -20.1304    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5789  -20.1288    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1642  -20.8438    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5804  -21.5619    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4040  -21.5599    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0493  -20.0136    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7611  -19.5947    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6160  -19.1941    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8991  -18.7846    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8967  -17.9608    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4729  -18.7974    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1896  -19.2031    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4664  -17.9675    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792  -17.5523    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0046  -16.7460    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1838  -16.6631    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8513  -17.4180    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3386  -20.8437    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9258  -20.1286    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3410  -19.4141    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9317  -18.7011    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1058  -18.6967    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3093  -19.4116    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1015  -20.1307    0.0000 C   0  0  0  0  0  0           0  0  0
  3 16  1  0     0  0
  6  7  1  0     0  0
 16 17  3  0     0  0
  7  8  2  0     0  0
  4 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
 20 24  1  0     0  0
  4  6  1  0     0  0
 23 21  1  0     0  0
  5  6  2  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
 23 24  2  0     0  0
 10 11  2  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
  5  1  1  0     0  0
 12 13  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
  2  3  1  0     0  0
 13 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  8 10  1  0     0  0
  3  4  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00077>
5.95860731484178

><pIC50 value against TTDC00178>
6.34678748622466

$$$$

          11280715262D 1   1.00000     0.00000     0

 45 53  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -5.1750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12 13  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 20  1  0     0  0
 17 11  1  0     0  0
 18 15  2  0     0  0
 19 14  2  0     0  0
 11 20  1  1     0  0
 21 16  1  0     0  0
 22 12  1  0     0  0
 23 24  1  0     0  0
 24 13  1  0     0  0
 25 21  1  0     0  0
 26 16  2  0     0  0
 27 22  2  0     0  0
 10 28  1  1     0  0
  1 29  1  6     0  0
 30 25  1  0     0  0
 31 15  1  0     0  0
 32 14  1  0     0  0
 33 19  1  0     0  0
 34 18  1  0     0  0
 35 21  2  0     0  0
 36 20  1  0     0  0
 37 25  2  0     0  0
 38 28  1  0     0  0
 39 35  1  0     0  0
 40 31  2  0     0  0
 41 32  2  0     0  0
 42 41  1  0     0  0
 43 40  1  0     0  0
 44 39  2  0     0  0
  6 45  1  6     0  0
  6 17  1  0     0  0
 19  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 42 33  2  0     0  0
  8 12  2  0     0  0
 23 22  1  0     0  0
 43 34  2  0     0  0
 37 44  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.63827216398241

><pIC50 value against TTDC00178>
6.63827216398241

$$$$

  SciTegic01161211252D

 39 43  0  0  0  0            999 V2000
   -1.9737   -5.3306    0.0000 S   0  0
   -2.6933   -4.9350    0.0000 N   0  0
   -2.7115   -4.1195    0.0000 C   0  0
   -3.4375   -3.7214    0.0000 C   0  0
   -4.1363   -4.1504    0.0000 N   0  0
   -4.1159   -4.9665    0.0000 C   0  0
   -3.3911   -5.3621    0.0000 C   0  0
   -4.8582   -3.7554    0.0000 C   0  0
   -1.2625   -6.5723    0.0000 C   0  0
   -1.2625   -7.3973    0.0000 C   0  0
   -0.5429   -7.8075    0.0000 C   0  0
    0.1630   -7.3973    0.0000 C   0  0
    0.1630   -6.5723    0.0000 C   0  0
   -0.5429   -6.1621    0.0000 C   0  0
    0.8709   -7.8086    0.0000 C   0  0
    0.8692   -8.6347    0.0000 C   0  0
    1.5817   -9.0506    0.0000 C   0  0
    1.5817   -9.8734    0.0000 C   0  0
    2.2888  -10.2846    0.0000 N   0  0
    3.0037   -9.8755    0.0000 C   0  0
    3.0067   -9.0504    0.0000 C   0  0
    2.2899   -8.6388    0.0000 C   0  0
    2.2867   -7.8138    0.0000 N   0  0
    3.0075   -7.4008    0.0000 C   0  0
    3.7190   -7.8093    0.0000 C   0  0
    4.4301   -7.4017    0.0000 C   0  0
    3.0040   -6.5741    0.0000 C   0  0
    3.7163   -6.1639    0.0000 C   0  0
    4.4296   -6.5759    0.0000 C   0  0
    5.0398   -6.0170    0.0000 N   0  0
    4.6993   -5.2740    0.0000 C   0  0
    3.8909   -5.3598    0.0000 C   0  0
    2.2871   -6.1567    0.0000 C   0  0
   -1.9770   -6.1553    0.0000 C   0  0
    0.8727  -10.2829    0.0000 C   0  0
   -1.5724   -4.6170    0.0000 O   0  0
   -1.2716   -5.7382    0.0000 O   0  0
    3.7234   -8.6341    0.0000 C   0  0
    4.4377   -9.0440    0.0000 N   0  0
  1  2  1  0
 19 20  2  0
  2  7  1  0
 20 21  1  0
  3  4  1  0
 21 22  2  0
 22 17  1  0
  4  5  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
  9 14  2  0
 24 25  2  0
 10 11  2  0
 25 26  1  0
 26 29  2  0
 11 12  1  0
 28 27  2  0
 27 24  1  0
 28 29  1  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
 12 15  1  0
  2  3  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 28  1  0
 15 16  2  0
 27 33  1  0
  5  8  1  0
  9 34  1  0
 34  1  1  0
 16 17  1  0
 18 35  1  0
  9 10  1  0
  1 36  2  0
 17 18  2  0
  1 37  2  0
 18 19  1  0
 21 38  1  0
 38 39  3  0
M  END

><pIC50 value against TTDC00077>
6.95860731484177

><pIC50 value against TTDC00178>
8.36653154442041

$$$$

          11280715172D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    0.9417    1.3458    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8750    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625    2.1458    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6667    2.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1542    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    3.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7750    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    1.6333    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3667   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042    2.6583    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9875   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    2.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    3.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1083   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5208   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1375   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7333   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8958   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12  1  1  0     0  0
  4 13  1  1     0  0
 14  8  2  0     0  0
 15 14  1  0     0  0
 16 17  1  0     0  0
 10 17  1  6     0  0
 18 14  1  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
 23 27  1  0     0  0
 24 28  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 28 21  1  0     0  0
 29 22  1  0     0  0
 10  9  1  0     0  0
 11 15  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6.82681373158773

><pIC50 value against TTDC00178>
7.20760831050175

$$$$

  SciTegic01161211242D

 26 29  0  0  0  0            999 V2000
   12.3098   -6.1972    0.0000 C   0  0
   12.3097   -7.0242    0.0000 C   0  0
   13.0246   -7.4358    0.0000 N   0  0
   13.7400   -7.0218    0.0000 C   0  0
   13.7360   -6.1917    0.0000 C   0  0
   13.0206   -5.7837    0.0000 C   0  0
   13.0170   -4.9581    0.0000 N   0  0
   14.4491   -5.7752    0.0000 C   0  0
   15.1577   -5.3571    0.0000 N   0  0
   11.5940   -5.7855    0.0000 C   0  0
   10.8795   -6.1995    0.0000 C   0  0
   10.1644   -5.7800    0.0000 C   0  0
   10.1662   -4.9566    0.0000 C   0  0
    9.4514   -4.5449    0.0000 C   0  0
    8.7359   -4.9590    0.0000 C   0  0
    8.7398   -5.7889    0.0000 C   0  0
    9.4554   -6.1969    0.0000 C   0  0
   13.7303   -4.5421    0.0000 C   0  0
   14.4458   -4.9557    0.0000 C   0  0
   15.1586   -4.5404    0.0000 C   0  0
   15.1564   -3.7118    0.0000 C   0  0
   13.7236   -3.7218    0.0000 C   0  0
   14.4293   -3.3052    0.0000 C   0  0
   14.2512   -2.5054    0.0000 N   0  0
   13.4355   -2.4276    0.0000 C   0  0
   13.1095   -3.1794    0.0000 C   0  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  5  8  1  0
 16 17  2  0
 17 12  1  0
  7 18  1  0
  8  9  3  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
 20 21  2  0
 22 18  1  0
 23 21  1  0
  1 10  1  0
 22 23  2  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
M  END

><pIC50 value against TTDC00077>
7.01772876696043

><pIC50 value against TTDC00178>
7.88605664769316

$$$$

  Mrv0541 04051115152D          

 31 35  0  0  0  0            999 V2000
   -3.4152   -3.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603   -2.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123   -1.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -2.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365   -0.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419    0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925    1.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720    1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    2.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    2.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851    1.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    1.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    0.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   -0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687   -0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543   -1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -1.2341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  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
  9  7  1  0  0  0  0
 15  8  2  0  0  0  0
  9 10  1  0  0  0  0
 14  9  2  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  2  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  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
 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
M  END

><pIC50 value against TTDC00077>
8.06048074738138

><pIC50 value against TTDC00178>
8.17392519729917

$$$$

          11280715092D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   -3.6250    5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2833    6.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9958    6.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9458    5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1708    6.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0708    5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583    4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7208    6.2792    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.6333    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3583    5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708    5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.4042    5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1792    5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0250    4.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333    2.5583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2708    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2583    4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1708    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375    2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6250    3.9000    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  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  6  1  0     0  0
  9 17  1  0     0  0
 10  6  2  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14  9  2  0     0  0
 15  7  1  0     0  0
 16 18  1  0     0  0
 17 16  1  0     0  0
 18 22  2  0     0  0
 19  9  1  0     0  0
 20 15  1  0     0  0
 21 15  2  0     0  0
 22 21  1  0     0  0
 23 20  2  0     0  0
  5  3  1  0     0  0
 23 18  1  0     0  0
 12 13  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.08618614761628

><pIC50 value against TTDC00178>
5.08618614761628

$$$$

          11280715152D 1   1.00000     0.00000     0

 39 45  0     0  0            999 V2000
    6.1000   -4.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5375   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8667   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292   -6.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7542   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750   -7.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4125   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -6.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -7.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5542   -5.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1667   -5.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6167   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0000   -4.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9167   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4750   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1625   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -3.8917    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  2  2  0     0  0
  5  3  2  0     0  0
  6  7  2  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9 13  2  0     0  0
 10 16  1  0     0  0
 11 12  2  0     0  0
 12  1  1  0     0  0
 13 14  1  0     0  0
 14 24  1  0     0  0
 15  6  1  0     0  0
 16 14  2  0     0  0
 17  5  1  0     0  0
 18 22  1  0     0  0
 19  8  1  0     0  0
 20  1  1  0     0  0
 21  9  1  0     0  0
 22  7  1  0     0  0
 23 25  1  0     0  0
 24 23  1  0     0  0
 25 20  1  0     0  0
 26 15  2  0     0  0
 27 21  2  0     0  0
 28 23  2  0     0  0
 29 21  1  0     0  0
 30 10  1  0     0  0
 31 11  1  0     0  0
 32 12  1  0     0  0
 33 17  1  0     0  0
 34 19  1  0     0  0
 35 29  1  0     0  0
 36 37  1  0     0  0
 37 32  2  0     0  0
 38 33  2  0     0  0
 39 34  2  0     0  0
 11  4  1  0     0  0
 36 31  2  0     0  0
  5  6  1  0     0  0
 19 17  2  0     0  0
 18 15  1  0     0  0
 38 39  1  0     0  0
 10  9  1  0     0  0
M  END

><pIC50 value against TTDC00077>
5.52287874528034

><pIC50 value against TTDC00178>
5.52287874528034

$$$$

  CDK    9/16/09,9:48

 32 36  0  0  0  0  0  0  0  0999 V2000
   10.7494  -13.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7482  -14.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4622  -14.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1779  -14.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4604  -12.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1761  -13.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7911  -12.8094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4555  -12.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6331  -12.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0355  -12.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0342  -14.5984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336  -15.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344  -17.0728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7508  -16.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7483  -15.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3204  -16.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179  -15.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324  -15.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0493  -16.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5365  -16.9166    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4612  -15.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700  -15.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2252  -16.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110  -15.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9869  -15.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5726  -14.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770  -16.2583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531  -16.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434  -16.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541  -17.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5791  -17.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935  -16.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
 15 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 15 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  3  0  0  0  0 
  5  6  2  0  0  0  0 
 19 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 17  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 16 13  2  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 
 27 32  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
5.38721614328026

><pIC50 value against TTDC00178>
7.27572413039921

$$$$

  SciTegic01161211272D

 67 72  0  0  0  0            999 V2000
    8.3163    0.2947    0.0000 C   0  0  2  0  0  0
    7.6018    0.7071    0.0000 O   0  0
    6.8873    0.2946    0.0000 C   0  0  1  0  0  0
    6.8873   -0.5304    0.0000 C   0  0  2  0  0  0
    7.6018   -0.9429    0.0000 C   0  0  1  0  0  0
    8.3163   -0.5303    0.0000 C   0  0  1  0  0  0
    6.1728    0.7071    0.0000 C   0  0
    6.1728    1.5321    0.0000 O   0  0
    9.0307    0.7072    0.0000 O   0  0
    9.7452    0.2947    0.0000 C   0  0
   10.4597    0.7072    0.0000 C   0  0
    9.7452   -0.5303    0.0000 O   0  0
   11.1742    0.2946    0.0000 C   0  0
   11.8886    0.7071    0.0000 C   0  0
   11.8886    1.5322    0.0000 C   0  0
   11.1741    1.9447    0.0000 C   0  0
   10.4597    1.5322    0.0000 C   0  0
   12.6031    1.9447    0.0000 O   0  0
   12.6031    0.2946    0.0000 O   0  0
   11.1741    2.7697    0.0000 O   0  0
    9.0307   -0.9429    0.0000 O   0  0
    7.6018   -1.7679    0.0000 O   0  0
    6.1728   -0.9429    0.0000 O   0  0
    6.1728   -1.7679    0.0000 C   0  0
    5.4584   -2.1804    0.0000 C   0  0
    8.3163   -2.1804    0.0000 C   0  0
    8.3163   -3.0054    0.0000 C   0  0
    9.0307   -1.7679    0.0000 C   0  0
    9.7452   -2.1804    0.0000 C   0  0
    5.4584    1.9446    0.0000 C   0  0
    5.4584    2.7696    0.0000 C   0  0
    4.7439    1.5321    0.0000 O   0  0
    6.8873   -2.1804    0.0000 O   0  0
    8.7288   -1.4659    0.0000 O   0  0
    8.8172   -2.5647    0.0000 O   0  0
    6.1729    3.1821    0.0000 C   0  0
    6.1729    4.0071    0.0000 C   0  0
    5.4584    4.4196    0.0000 C   0  0
    4.7439    4.0071    0.0000 C   0  0
    4.7439    3.1821    0.0000 C   0  0
    4.7439   -1.7678    0.0000 C   0  0
    4.0294   -2.1803    0.0000 C   0  0
    4.0294   -3.0054    0.0000 C   0  0
    4.7439   -3.4179    0.0000 C   0  0
    5.4584   -3.0054    0.0000 C   0  0
    7.6018   -3.4179    0.0000 C   0  0
    7.6018   -4.2429    0.0000 C   0  0
    8.3163   -4.6554    0.0000 C   0  0
    9.0308   -4.2428    0.0000 C   0  0
    9.0308   -3.4178    0.0000 C   0  0
    9.7452   -3.0054    0.0000 C   0  0
   10.4596   -3.4179    0.0000 C   0  0
   11.1741   -3.0054    0.0000 C   0  0
   11.1741   -2.1803    0.0000 C   0  0
   10.4597   -1.7678    0.0000 C   0  0
    3.3149   -1.7678    0.0000 O   0  0
    3.3149   -3.4179    0.0000 O   0  0
    4.7439   -4.2429    0.0000 O   0  0
    6.8874    4.4196    0.0000 O   0  0
    5.4584    5.2446    0.0000 O   0  0
    4.0294    4.4197    0.0000 O   0  0
    6.8873   -4.6554    0.0000 O   0  0
    8.3163   -5.4804    0.0000 O   0  0
    9.7452   -4.6553    0.0000 O   0  0
   10.4596   -4.2429    0.0000 O   0  0
   11.8886   -3.4179    0.0000 O   0  0
   11.8886   -1.7679    0.0000 O   0  0
  1  2  1  0
  6  1  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  1
  7  8  1  0
  1  9  1  1
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 11 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 14 19  1  0
 16 20  1  0
  6 21  1  6
  5 22  1  1
  4 23  1  6
 23 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  1  0
 21 28  1  0
 28 29  1  0
  8 30  1  0
 30 31  1  0
 30 32  2  0
 24 33  2  0
 26 34  2  0
 28 35  2  0
 31 36  1  0
 31 40  2  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 25 41  1  0
 25 45  2  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 27 46  1  0
 27 50  2  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 29 51  1  0
 29 55  2  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 42 56  1  0
 43 57  1  0
 44 58  1  0
 37 59  1  0
 38 60  1  0
 39 61  1  0
 47 62  1  0
 48 63  1  0
 49 64  1  0
 52 65  1  0
 53 66  1  0
 54 67  1  0
M  END

><pIC50 value against TTDC00077>
5.39794000867204

><pIC50 value against TTDC00178>
5.39794000867204

$$$$

  SciTegic01161211252D

 35 39  0  0  0  0            999 V2000
   -4.1764   -8.0541    0.0000 C   0  0
   -4.1776   -8.8815    0.0000 C   0  0
   -3.4628   -9.2944    0.0000 N   0  0
   -2.7463   -8.8810    0.0000 C   0  0
   -2.7492   -8.0505    0.0000 C   0  0
   -3.4646   -7.6414    0.0000 C   0  0
   -2.0312   -9.2924    0.0000 C   0  0
   -1.3174   -8.8788    0.0000 C   0  0
   -0.6023   -9.2902    0.0000 C   0  0
   -0.6057  -10.1136    0.0000 C   0  0
    0.1086  -10.5249    0.0000 N   0  0
    0.8234  -10.1112    0.0000 C   0  0
    0.8195   -9.2819    0.0000 C   0  0
    0.1046   -8.8744    0.0000 C   0  0
    1.5275   -8.8641    0.0000 C   0  0
    2.2398   -8.4480    0.0000 N   0  0
    0.0991   -8.0494    0.0000 N   0  0
    0.8107   -7.6321    0.0000 C   0  0
    1.5238   -8.0433    0.0000 C   0  0
    2.2350   -7.6267    0.0000 C   0  0
    0.7994   -6.8124    0.0000 C   0  0
    0.0799   -6.4086    0.0000 C   0  0
    1.6754   -5.5786    0.0000 C   0  0
    1.5076   -6.3934    0.0000 C   0  0
    2.2318   -6.8041    0.0000 C   0  0
    2.8453   -6.2411    0.0000 N   0  0
    2.4983   -5.4843    0.0000 C   0  0
   -4.8910   -7.6418    0.0000 C   0  0
   -4.8912   -6.8168    0.0000 N   0  0
   -4.1732   -6.3997    0.0000 C   0  0
   -4.1714   -5.5783    0.0000 C   0  0
   -4.8842   -5.1621    0.0000 N   0  0
   -5.6003   -5.5735    0.0000 C   0  0
   -5.6038   -6.4011    0.0000 C   0  0
   -4.8812   -4.3371    0.0000 C   0  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
 20 25  2  0
  9 10  2  0
 24 21  2  0
 21 18  1  0
  2  3  1  0
 21 22  1  0
 24 25  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
  1  2  2  0
  1 28  1  0
 13 14  2  0
 28 29  1  0
 29 30  1  0
 14  9  1  0
  4  7  1  0
  3  4  2  0
 15 16  3  0
 13 15  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7  8  2  0
 32 35  1  0
M  END

><pIC50 value against TTDC00077>
7.16749108729376

><pIC50 value against TTDC00178>
8.72124639904717

$$$$

  SciTegic01161211242D

 34 38  0  0  0  0            999 V2000
   11.1861   -1.2041    0.0000 C   0  0
   11.1849   -2.0315    0.0000 C   0  0
   11.8997   -2.4444    0.0000 N   0  0
   12.6162   -2.0310    0.0000 C   0  0
   12.6133   -1.2005    0.0000 C   0  0
   11.8979   -0.7914    0.0000 C   0  0
   11.8954    0.0335    0.0000 N   0  0
   12.6194    0.4290    0.0000 C   0  0
   13.3217   -0.0026    0.0000 C   0  0
   14.0452    0.3922    0.0000 C   0  0
   12.6351    1.2498    0.0000 C   0  0
   13.3535    1.6468    0.0000 C   0  0
   14.0614    1.2197    0.0000 C   0  0
   14.6864    1.7609    0.0000 N   0  0
   14.3647    2.5226    0.0000 C   0  0
   13.5410    2.4520    0.0000 C   0  0
   13.3240   -0.7841    0.0000 C   0  0
   14.0369   -0.3689    0.0000 N   0  0
   11.9285    1.6758    0.0000 C   0  0
   10.4715   -0.7918    0.0000 C   0  0
   10.2197   -0.0068    0.0000 C   0  0
    9.3947   -0.0082    0.0000 C   0  0
    9.1411   -0.7933    0.0000 O   0  0
    9.8094   -1.2770    0.0000 C   0  0
    8.9790    0.7043    0.0000 C   0  0
    8.1540    0.7011    0.0000 N   0  0
    7.7384    1.4202    0.0000 C   0  0
    6.9170    1.4189    0.0000 C   0  0
    6.5035    0.7046    0.0000 C   0  0
    6.9176   -0.0100    0.0000 C   0  0
    7.7452   -0.0104    0.0000 C   0  0
    5.6785    0.7045    0.0000 N   0  0
    5.2659    1.4189    0.0000 C   0  0
    5.2661   -0.0100    0.0000 C   0  0
 16 12  1  0
  7  8  1  0
 17 18  3  0
  5 17  1  0
  8  9  2  0
 11 19  1  0
  4  5  1  0
  1 20  1  0
 20 21  1  0
  9 10  1  0
 10 13  2  0
  2  3  1  0
 12 11  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 11  8  1  0
 22 25  1  0
 12 13  1  0
 25 26  1  0
 26 27  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 13 14  1  0
 29 32  1  0
 14 15  1  0
 32 33  1  0
 15 16  2  0
 32 34  1  0
M  END

><pIC50 value against TTDC00077>
8.08618614761628

><pIC50 value against TTDC00178>
8.88605664769316

$$$$

          11280715522D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
   -1.5693   -2.2108    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5712   -3.0343    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8514   -3.4479    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8541   -1.7971    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1421   -2.2093    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1417   -3.0343    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6467   -3.2922    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1549   -2.2160    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9646   -1.6672    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9646   -0.8597    0.0000 C   0  0  1  0  0  0           0  0  0
    2.7303   -0.8180    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2822   -0.3860    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1435   -0.1052    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8529   -0.9713    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6023   -0.6230    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5999   -0.7762    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5999   -1.6025    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1429   -0.4695    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1429    0.3418    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7277    0.9225    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4419    0.9225    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9019   -4.0733    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3171   -4.6580    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5326   -5.4584    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0522   -6.0432    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1593   -6.8394    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4256   -7.4242    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2237   -7.2104    0.0000 C   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 11 13  1  0     0  0
  1  2  2  0     0  0
 14  4  1  0     0  0
  5  4  2  0     0  0
 14 15  1  0     0  0
  6  7  1  0     0  0
 12 16  1  0     0  0
 16 17  2  0     0  0
 16 18  1  0     0  0
  8  5  1  0     0  0
 18 19  1  1     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  8  9  1  0     0  0
 19 21  1  0     0  0
 18 14  1  0     0  0
  5  6  1  0     0  0
  7 22  1  0     0  0
  9 10  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 10 11  1  6     0  0
 24 25  1  0     0  0
  2  3  1  0     0  0
 25 26  1  0     0  0
 10 12  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.66554624884907

><pIC50 value against TTDC00178>
6.53760200210104

$$$$

          11280715152D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    4.0667    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792    1.5333    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1500    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -1.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9375    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2917   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0875   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.8167    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  1  2  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12  5  2  0     0  0
 13  6  1  0     0  0
 14 18  1  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17 13  1  0     0  0
 18 20  1  0     0  0
 19 17  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 16  2  0     0  0
 23 15  2  0     0  0
  5  4  1  0     0  0
  9 10  2  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDC00077>
5.09691001300806

><pIC50 value against TTDC00178>
5.09691001300806

$$$$

  CDK    9/16/09,10:8

 29 32  0  0  0  0  0  0  0  0999 V2000
    7.2899   -3.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888   -4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0036   -4.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018   -3.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4953   -3.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7127   -3.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7179   -4.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5048   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9831   -3.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277   -4.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266   -5.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414   -5.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578   -5.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1550   -4.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396   -4.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694   -5.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694   -6.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836   -7.1916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984   -6.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945   -5.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796   -5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -4.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118   -5.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976   -5.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761   -4.7161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0068   -5.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7236   -5.1180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8598   -4.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  6  4  2  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 13 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
 11 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 26  1  0  0  0  0 
 26  2  1  0  0  0  0 
 12 13  2  0  0  0  0 
 20 27  1  0  0  0  0 
  3  7  2  0  0  0  0 
 27 28  3  0  0  0  0 
 13 14  1  0  0  0  0 
 26 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
5.67778070526608

><pIC50 value against TTDC00178>
6.56863623584101

$$$$

  CDK    9/16/09,10:0

 27 31  0  0  0  0  0  0  0  0999 V2000
    0.1818    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110    1.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    2.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    2.7666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    3.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659    3.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    0.9768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    0.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -1.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811   -1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032    0.5746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -1.3359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451   -0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555    0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792    0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781   -1.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557   -1.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 12  2  0  0  0  0 
  1  2  2  0  0  0  0 
 12 13  1  0  0  0  0 
  3  4  2  0  0  0  0 
 13 14  2  0  0  0  0 
 14 11  1  0  0  0  0 
  4  6  1  0  0  0  0 
 14 15  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 16  3  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  5  1  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  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2 10  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 10 11  1  0  0  0  0 
 24 25  2  0  0  0  0 
 11 18  2  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 20 22  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.43179827593301

><pIC50 value against TTDC00178>
7.2839966563652

$$$$

  CDK    6/4/10,11:41

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.8317   -3.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305   -4.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454   -5.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617   -4.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436   -3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600   -3.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -3.4356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -2.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -3.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -5.2264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -6.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -6.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994   -7.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -7.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310   -7.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285   -6.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451   -6.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583   -5.6286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -6.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   -6.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -6.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573   -6.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -6.0425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -5.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8728   -4.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903   -5.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5939   -6.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -6.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8681   -3.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 30  1  1  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.03151705144607

><pIC50 value against TTDC00178>
7.14874165128093

$$$$

  CDK    9/16/09,10:0

 34 38  0  0  0  0  0  0  0  0999 V2000
   15.5508  -21.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5496  -22.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2642  -22.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9803  -22.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2624  -21.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9786  -21.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5940  -21.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2581  -20.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4351  -20.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364  -21.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8351  -22.8011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8344  -23.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8332  -25.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5501  -24.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5476  -24.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2606  -23.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9725  -23.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1188  -24.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1202  -24.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3332  -23.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8452  -24.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3308  -25.1143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0230  -24.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6125  -23.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886  -23.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3742  -24.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7897  -25.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6123  -25.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0268  -23.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6164  -22.2981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0307  -21.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7917  -22.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3787  -25.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5540  -25.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  3  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  5  1  1  0  0  0  0 
  1 10  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  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 19  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 
 21 23  1  0  0  0  0 
 18 13  2  0  0  0  0 
 24 29  1  0  0  0  0 
  1  2  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 
  3  4  2  0  0  0  0 
 30 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 27 33  1  0  0  0  0 
 15 12  1  0  0  0  0 
 33 34  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.88605664769316

><pIC50 value against TTDC00178>
7.79588001734407

$$$$

  SciTegic01161211242D

 29 32  0  0  0  0            999 V2000
   -1.9848    0.0417    0.0000 C   0  0
   -1.9859   -0.7857    0.0000 C   0  0
   -1.2711   -1.1985    0.0000 N   0  0
   -0.5547   -0.7852    0.0000 C   0  0
   -0.5575    0.0453    0.0000 C   0  0
   -1.2729    0.4545    0.0000 C   0  0
   -1.2755    1.2794    0.0000 N   0  0
   -0.5514    1.6748    0.0000 C   0  0
    0.1509    1.2432    0.0000 C   0  0
    0.8744    1.6380    0.0000 C   0  0
   -0.5358    2.4957    0.0000 C   0  0
    0.1827    2.8926    0.0000 C   0  0
    0.8906    2.4655    0.0000 C   0  0
    1.5155    3.0067    0.0000 N   0  0
    1.1939    3.7684    0.0000 C   0  0
    0.3702    3.6978    0.0000 C   0  0
    0.1531    0.4617    0.0000 C   0  0
    0.8660    0.8769    0.0000 N   0  0
   -1.2423    2.9216    0.0000 C   0  0
   -2.6993    0.4540    0.0000 C   0  0
   -2.6961    1.2800    0.0000 C   0  0
   -3.4098    1.6922    0.0000 C   0  0
   -4.1252    1.2795    0.0000 C   0  0
   -4.1223    0.4502    0.0000 C   0  0
   -3.4080    0.0417    0.0000 C   0  0
   -4.8403    1.6909    0.0000 C   0  0
   -4.8416    2.5159    0.0000 N   0  0
   -5.5567    2.9273    0.0000 C   0  0
   -4.1278    2.9295    0.0000 C   0  0
  6  7  1  0
  3  4  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  7  8  1  0
 17 18  3  0
  5 17  1  0
  8  9  2  0
 11 19  1  0
  4  5  1  0
  1 20  1  0
  9 10  1  0
 20 21  2  0
 10 13  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 12 11  2  0
 23 24  1  0
 11  8  1  0
 24 25  2  0
 25 20  1  0
 12 13  1  0
 23 26  1  0
  5  6  2  0
 26 27  1  0
  6  1  1  0
 27 28  1  0
  1  2  2  0
 27 29  1  0
M  END

><pIC50 value against TTDC00077>
7.23657200643706

><pIC50 value against TTDC00178>
8.07572071393812

$$$$

          08180812472D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
   -3.5237  -27.9064    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8068  -27.4928    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8096  -26.6617    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5255  -26.2522    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2390  -27.4933    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2378  -26.6683    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0220  -26.4122    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5079  -27.0789    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0240  -27.7470    0.0000 S   0  0  0  0  0  0           0  0  0
   -6.3374  -27.0801    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7435  -26.3629    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.5699  -26.3614    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.9808  -27.0763    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.5714  -27.7942    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7437  -27.7923    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0961  -26.2462    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3843  -25.8272    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5293  -25.4266    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2462  -25.0171    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2486  -24.1934    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6722  -25.0300    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9556  -25.4357    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6788  -24.2002    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9660  -23.7849    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1407  -22.9788    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9614  -22.8957    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2987  -23.6506    0.0000 N   0  0  0  0  0  0           0  0  0
   -8.8064  -27.0762    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.2193  -26.3612    0.0000 N   0  0  3  0  0  0           0  0  0
   -8.8088  -25.6467    0.0000 C   0  0  0  0  0  0           0  0  0
  -10.0462  -26.3633    0.0000 C   0  0  0  0  0  0           0  0  0
 15 10  1  0     0  0
  8 10  1  0     0  0
  3  4  2  0     0  0
  3 16  1  0     0  0
  6  7  1  0     0  0
 16 17  3  0     0  0
  7  8  2  0     0  0
  4 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
 20 24  1  0     0  0
  4  6  1  0     0  0
 23 21  1  0     0  0
  5  6  2  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
 23 24  2  0     0  0
 10 11  2  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
  5  1  1  0     0  0
 12 13  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
  2  3  1  0     0  0
 13 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 29 31  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.69897000433602

><pIC50 value against TTDC00178>
6.88605664769316

$$$$

          11280715092D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   -0.8583    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208    4.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8875    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958    4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3000    3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458    3.6250    0.0000 S   0  0  0  0  0  0           0  0  0
    1.1417    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    3.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0042    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6333    3.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1750    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500    2.5833    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  4  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  8  1  0     0  0
 12 10  2  0     0  0
 13  9  1  0     0  0
 14  8  2  0     0  0
 15  5  2  0     0  0
 16 12  1  0     0  0
 17 11  1  0     0  0
 18 14  1  0     0  0
 19 16  1  0     0  0
 20  9  1  0     0  0
 21 10  1  0     0  0
  7  3  1  0     0  0
 17 18  2  0     0  0
 13 16  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.27572413039921

><pIC50 value against TTDC00178>
5.27572413039921

$$$$

  CDK    6/4/10,11:41

 29 32  0  0  0  0  0  0  0  0999 V2000
    8.4472   -2.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4460   -3.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1606   -3.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8771   -3.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1588   -1.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8753   -2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908   -1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1548   -1.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3317   -1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7312   -3.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7306   -4.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0159   -4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0149   -5.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7293   -6.1201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4465   -5.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4440   -4.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1604   -4.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8736   -4.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3024   -4.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871   -4.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736   -4.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586   -4.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449   -4.4630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -3.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -3.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -4.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361   -4.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.60205999132796

><pIC50 value against TTDC00178>
7.79588001734407

$$$$

  SciTegic01161211252D

 38 42  0  0  0  0            999 V2000
   11.6197   -0.5721    0.0000 S   0  0
   10.9135   -0.9816    0.0000 N   0  0
   10.2007   -0.5677    0.0000 C   0  0
    9.4832   -0.9828    0.0000 C   0  0
    9.4904   -1.8062    0.0000 N   0  0
   10.1962   -2.2124    0.0000 C   0  0
   10.9133   -1.8002    0.0000 C   0  0
    8.7826   -2.2223    0.0000 C   0  0
   12.3305    1.4997    0.0000 C   0  0
   12.3305    0.6747    0.0000 C   0  0
   13.0502    0.2644    0.0000 C   0  0
   13.7562    0.6747    0.0000 C   0  0
   13.7562    1.4997    0.0000 C   0  0
   13.0502    1.9099    0.0000 C   0  0
   14.4642    0.2632    0.0000 C   0  0
   14.4625   -0.5630    0.0000 C   0  0
   15.1751   -0.9834    0.0000 C   0  0
   15.1751   -1.8063    0.0000 C   0  0
   15.8823   -2.2176    0.0000 N   0  0
   16.5973   -1.8084    0.0000 C   0  0
   16.6003   -0.9832    0.0000 C   0  0
   15.8834   -0.5715    0.0000 C   0  0
   15.8802    0.2536    0.0000 N   0  0
   16.6011    0.6711    0.0000 C   0  0
   17.3126    0.2627    0.0000 C   0  0
   18.0239    0.6703    0.0000 C   0  0
   16.5976    1.4980    0.0000 C   0  0
   17.3100    1.9082    0.0000 C   0  0
   18.0234    1.4962    0.0000 C   0  0
   18.6337    2.0552    0.0000 N   0  0
   18.2931    2.7983    0.0000 C   0  0
   17.4846    2.7079    0.0000 C   0  0
   15.8806    1.9155    0.0000 C   0  0
   11.6179    0.2541    0.0000 C   0  0
   12.0251   -1.2764    0.0000 O   0  0
   12.3260   -0.1550    0.0000 O   0  0
   17.3171   -0.5622    0.0000 C   0  0
   18.0335   -0.9687    0.0000 N   0  0
 18 19  1  0
  1  2  1  0
 19 20  2  0
  2  7  1  0
 20 21  1  0
  3  4  1  0
 21 22  2  0
 22 17  1  0
  4  5  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
  9 14  2  0
 24 25  2  0
 10 11  2  0
 25 26  1  0
 26 29  2  0
 11 12  1  0
 28 27  2  0
 27 24  1  0
 28 29  1  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
 12 15  1  0
  2  3  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 28  1  0
 15 16  2  0
 27 33  1  0
  5  8  1  0
 10 34  1  0
 34  1  1  0
 16 17  1  0
  1 35  2  0
  9 10  1  0
  1 36  2  0
 17 18  2  0
 21 37  1  0
 37 38  3  0
M  END

><pIC50 value against TTDC00077>
7.0268721464003

><pIC50 value against TTDC00178>
8.20760831050175

$$$$

  CDK    9/16/09,10:8

 39 44  0  0  0  0  0  0  0  0999 V2000
   16.0507  -16.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0495  -17.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7644  -17.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4808  -17.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4779  -16.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7626  -16.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3382  -16.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3394  -15.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6257  -14.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9103  -15.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9131  -16.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6275  -16.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7601  -15.2147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4733  -14.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1869  -15.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8996  -14.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4671  -13.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3491  -12.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1769  -13.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8948  -13.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5089  -13.4199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1684  -12.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7497  -13.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1909  -16.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9060  -15.6196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1952  -14.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1939  -13.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4788  -13.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4775  -12.7419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1915  -12.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1922  -11.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4789  -11.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7632  -11.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7609  -12.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4807  -10.2692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1541   -9.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9008   -9.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8202   -9.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0750   -9.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12  7  1  0  0  0  0 
  1  7  1  0  0  0  0 
  6 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 20  2  0  0  0  0 
 19 17  2  0  0  0  0 
 17 14  1  0  0  0  0 
 19 20  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 18  2  0  0  0  0 
 17 23  1  0  0  0  0 
  5 24  1  0  0  0  0 
 24 25  3  0  0  0  0 
 10 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 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 
 32 35  1  0  0  0  0 
 36 37  1  0  0  0  0 
 35 36  1  0  0  0  0 
 37 39  1  0  0  0  0 
 38 35  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
7.52287874528034

><pIC50 value against TTDC00178>
7.95860731484177

$$$$

  SciTegic01161211242D

 33 37  0  0  0  0            999 V2000
    7.7693  -18.1113    0.0000 C   0  0
    7.5005  -18.8943    0.0000 C   0  0
    8.0445  -19.5155    0.0000 C   0  0
    8.5762  -17.9503    0.0000 C   0  0
    9.9538  -18.5790    0.0000 O   0  0
    9.1213  -18.5684    0.0000 C   0  0
    8.8549  -19.3578    0.0000 C   0  0
    9.5244  -19.8541    0.0000 C   0  0
   10.2006  -19.3706    0.0000 C   0  0
   10.9209  -19.7747    0.0000 C   0  0
   10.9277  -20.5995    0.0000 C   0  0
   11.6457  -21.0043    0.0000 N   0  0
   12.3568  -20.5841    0.0000 C   0  0
   12.3452  -19.7549    0.0000 C   0  0
   11.6267  -19.3539    0.0000 C   0  0
   13.0508  -19.3354    0.0000 C   0  0
   13.7593  -18.9128    0.0000 N   0  0
   11.6149  -18.5290    0.0000 N   0  0
   12.3234  -18.1063    0.0000 C   0  0
   13.0402  -18.5127    0.0000 C   0  0
   13.7482  -18.0907    0.0000 C   0  0
   12.3065  -17.2872    0.0000 C   0  0
   11.5841  -16.8887    0.0000 C   0  0
   13.1750  -16.0499    0.0000 C   0  0
   13.0115  -16.8629    0.0000 C   0  0
   13.7353  -17.2690    0.0000 C   0  0
   14.3444  -16.7049    0.0000 N   0  0
   13.9949  -15.9521    0.0000 C   0  0
    6.6757  -18.8943    0.0000 C   0  0
    6.2632  -18.1799    0.0000 N   0  0
    5.4382  -18.1800    0.0000 C   0  0
    5.0256  -17.4655    0.0000 C   0  0
    5.4380  -16.7510    0.0000 O   0  0
  6  4  2  0
  5  6  1  0
 16 17  3  0
 14 16  1  0
  7  8  1  0
 15 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
 21 26  2  0
  6  7  1  0
 25 22  2  0
 22 19  1  0
 10 11  1  0
 22 23  1  0
 25 26  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  7  2  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 13 14  2  0
  2 29  1  0
  1  2  2  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
 15 10  2  0
 31 32  1  0
 10  9  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00077>
7.88605664769316

><pIC50 value against TTDC00178>
8.79588001734407

$$$$

          11280714512D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    6.1792   -2.5250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0042   -2.5250    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7167   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -1.7375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6250   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.9542    0.0000 C   0  0  1  0  0  0           0  0  0
    8.4292   -2.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5917   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -6.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1250   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -3.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -5.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0167   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -6.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0292   -3.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8042   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5667   -2.9375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.1417   -2.9375    0.0000 C   0  0  2  0  0  0           0  0  0
    8.4250   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  2  3  1  1     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11  7  2  0     0  0
 12  4  1  0     0  0
 13  3  2  0     0  0
 14  8  1  0     0  0
 15 22  1  0     0  0
  8 16  1  6     0  0
 17  7  1  0     0  0
 18  8  1  0     0  0
 19 16  1  0     0  0
 20 23  1  0     0  0
 21  9  1  0     0  0
 22 27  1  0     0  0
 23 21  1  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 21 26  1  6     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 28  1  0     0  0
  6 10  1  0     0  0
 12 14  1  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6.27736607746619

><pIC50 value against TTDC00178>
6.27736607746619

$$$$

  Mrv0541 04051115152D          

 25 29  0  0  0  0            999 V2000
    2.6493    2.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676    0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021    1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -0.6999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    2.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635    0.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398    1.3706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094   -0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -2.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307   -2.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281   -0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  7  2  2  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 19  9  2  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 18 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 25 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END

><pIC50 value against TTDC00077>
5.46852108295775

><pIC50 value against TTDC00178>
5.46852108295775

$$$$

          11280715142D 1   1.00000     0.00000     0

 47 54  0     0  0            999 V2000
    5.2875   -4.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7250   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.3625    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6542   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -5.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9042   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -6.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9417   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7750   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -7.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -1.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6000   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3667   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -6.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -7.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7417   -5.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -4.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0875   -5.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3625   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2000   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0750   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -3.8917    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  2  1  0     0  0
  5  2  2  0     0  0
  6 19  2  0     0  0
  7  4  2  0     0  0
  8  9  2  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11 13  2  0     0  0
 12 18  1  0     0  0
 13  3  1  0     0  0
 14 22  1  0     0  0
 15 16  2  0     0  0
 16  1  1  0     0  0
 17  6  1  0     0  0
 18  3  2  0     0  0
 19 20  1  0     0  0
 20 30  1  0     0  0
 21  8  1  0     0  0
 22 20  2  0     0  0
 23  7  1  0     0  0
 24 28  1  0     0  0
 25 10  1  0     0  0
 26  1  1  0     0  0
 27 11  1  0     0  0
 28  9  1  0     0  0
 29 31  1  0     0  0
 30 29  1  0     0  0
 31 26  1  0     0  0
 32 17  2  0     0  0
 33 21  2  0     0  0
 34 27  2  0     0  0
 35 29  2  0     0  0
 36 27  1  0     0  0
 37 12  1  0     0  0
 38 14  1  0     0  0
 39 15  1  0     0  0
 40 16  1  0     0  0
 41 23  1  0     0  0
 42 25  1  0     0  0
 43 36  1  0     0  0
 44 45  1  0     0  0
 45 40  2  0     0  0
 46 41  2  0     0  0
 47 42  2  0     0  0
 15  5  1  0     0  0
 39 44  2  0     0  0
  7  8  1  0     0  0
 25 23  2  0     0  0
 24 21  1  0     0  0
 46 47  1  0     0  0
 14  6  1  0     0  0
 12 11  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.30102999566398

><pIC50 value against TTDC00178>
6.30102999566398

$$$$

  SciTegic01181116592D

 34 37  0  0  0  0            999 V2000
    5.6588   -7.5672    0.0000 C   0  0  2  0  0  0
    5.6588   -8.3928    0.0000 C   0  0
    6.3719   -8.8035    0.0000 C   0  0  1  0  0  0
    7.0850   -8.3928    0.0000 C   0  0
    7.0850   -7.5672    0.0000 C   0  0  2  0  0  0
    6.3719   -7.1523    0.0000 O   0  0
    4.2317   -6.7416    0.0000 C   0  0
    4.9448   -7.9779    0.0000 O   0  0
    5.6579   -6.7416    0.0000 C   0  0
    4.9448   -6.3268    0.0000 C   0  0
    3.5208   -7.9831    0.0000 C   0  0
    3.5220   -8.8087    0.0000 C   0  0
    2.8071   -9.2204    0.0000 O   0  0
    4.2352  -10.0439    0.0000 C   0  0  2  0  0  0
    4.9513  -10.4578    0.0000 C   0  0
    3.5244  -10.4598    0.0000 C   0  0
    3.5256  -11.2855    0.0000 O   0  0
    5.6663  -10.0419    0.0000 C   0  0
    6.3824  -10.4558    0.0000 O   0  0
    5.6651   -9.2163    0.0000 O   0  0
    4.2340   -9.2183    0.0000 O   0  0
    6.3641   -9.6290    0.0000 H   0  0
    7.8017   -7.1586    0.0000 C   0  0
    8.5161   -7.5714    0.0000 C   0  0
    8.5137   -8.3969    0.0000 C   0  0
    9.2238   -8.8139    0.0000 C   0  0
    9.2214   -9.6395    0.0000 C   0  0
    8.5089  -10.0461    0.0000 C   0  0
    8.5061  -10.8710    0.0000 C   0  0
    9.2168  -11.2888    0.0000 C   0  0
    9.9359  -10.8716    0.0000 C   0  0
    9.9352  -10.0481    0.0000 C   0  0
    4.2317   -7.5672    0.0000 C   0  0  1  0  0  0
    3.8192   -6.8527    0.0000 H   0  0
  1  6  1  0
 14 16  1  6
  2  3  1  0
 16 17  1  0
  3  4  1  0
 15 18  1  0
  7 10  1  0
 18 19  2  0
 33  8  1  0
 18 20  1  0
  3 20  1  0
  8  1  1  0
 14 21  1  0
  1  9  1  0
  3 22  1  6
  9 10  1  0
  5 23  1  6
  5  4  1  0
 23 24  1  0
 33 11  1  0
 24 25  1  0
  5  6  1  0
 25 26  1  0
 11 12  1  0
 26 27  1  0
  7 33  1  0
 27 28  2  0
 12 13  2  0
 28 29  1  0
 12 21  1  0
 29 30  2  0
 30 31  1  0
  1  2  1  6
 31 32  2  0
 32 27  1  0
 14 15  1  0
 33 34  1  6
M  END

><pIC50 value against TTDC00077>
6.76955107862173

><pIC50 value against TTDC00178>
6.76955107862173

$$$$

          11280715202D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    4.5417   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -5.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6875   -6.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000    0.1458    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  8  1  0     0  0
  5  9  2  0     0  0
  6 11  1  0     0  0
  7  2  2  0     0  0
  8  6  2  0     0  0
  9  6  1  0     0  0
 10 15  2  0     0  0
 11  1  1  0     0  0
 12  7  1  0     0  0
 13  1  2  0     0  0
 14 20  2  0     0  0
 15 12  1  0     0  0
 16 12  2  0     0  0
 17 14  1  0     0  0
 18 21  2  0     0  0
 19  3  1  0     0  0
 20 16  1  0     0  0
 21 13  1  0     0  0
 22  5  1  0     0  0
 23  4  1  0     0  0
 24 26  1  0     0  0
 25 17  1  0     0  0
 26 25  1  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 22  1  0     0  0
  7 18  1  0     0  0
  3  4  2  0     0  0
 14 10  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.82390874094432

><pIC50 value against TTDC00178>
6.82390874094432

$$$$

          11280715262D 1   1.00000     0.00000     0

 40 47  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -6.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 12 19  1  1     0  0
 20 11  1  0     0  0
 21 19  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 21  2  0     0  0
 25 20  2  0     0  0
 10 26  1  1     0  0
  1 27  1  6     0  0
 28 21  1  0     0  0
 29 15  1  0     0  0
 30 14  1  0     0  0
 31 17  1  0     0  0
 32 18  1  0     0  0
 33 19  1  0     0  0
 34 26  1  0     0  0
 35 28  1  0     0  0
 36 29  2  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
  6 40  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 38 31  2  0     0  0
  8 11  2  0     0  0
 22 20  1  0     0  0
 39 32  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6.74472749489669

><pIC50 value against TTDC00178>
6.74472749489669

$$$$

          11280715092D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   -1.1583    3.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083    3.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250    4.7000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4750    3.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000    4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6083    3.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2500    4.2167    0.0000 S   0  0  0  0  0  0           0  0  0
    0.7042    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8875    2.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000    3.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417    0.4875    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9375    3.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7125    2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    0.7708    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  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  6  1  0     0  0
  9 17  2  0     0  0
 10  6  2  0     0  0
 11  4  2  0     0  0
 12  9  1  0     0  0
 13  8  1  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 18  2  0     0  0
 17 19  1  0     0  0
 18 15  1  0     0  0
 19 15  2  0     0  0
 20 12  1  0     0  0
 21 12  1  0     0  0
  5  3  1  0     0  0
 16  9  1  0     0  0
 13 14  2  0     0  0
M  END

><pIC50 value against TTDC00077>
5.67778070526608

><pIC50 value against TTDC00178>
5.67778070526608

$$$$

  SciTegic01161211252D

 35 39  0  0  0  0            999 V2000
   -4.2223  -24.8875    0.0000 C   0  0
   -4.2234  -25.7148    0.0000 C   0  0
   -3.5086  -26.1277    0.0000 C   0  0
   -2.7922  -25.7144    0.0000 C   0  0
   -2.7950  -24.8838    0.0000 C   0  0
   -3.5104  -24.4747    0.0000 C   0  0
   -2.0770  -26.1257    0.0000 C   0  0
   -1.3632  -25.7121    0.0000 C   0  0
   -0.6481  -26.1235    0.0000 C   0  0
   -0.6515  -26.9469    0.0000 C   0  0
    0.0628  -27.3582    0.0000 N   0  0
    0.7776  -26.9445    0.0000 C   0  0
    0.7736  -26.1153    0.0000 C   0  0
    0.0588  -25.7077    0.0000 C   0  0
    1.4816  -25.6975    0.0000 C   0  0
    2.1940  -25.2813    0.0000 N   0  0
    0.0532  -24.8827    0.0000 N   0  0
    0.7649  -24.4654    0.0000 C   0  0
    1.4780  -24.8767    0.0000 C   0  0
    2.1892  -24.4601    0.0000 C   0  0
    0.7536  -23.6457    0.0000 C   0  0
    0.0341  -23.2420    0.0000 C   0  0
    1.6296  -22.4120    0.0000 C   0  0
    1.4618  -23.2267    0.0000 C   0  0
    2.1859  -23.6375    0.0000 C   0  0
    2.7995  -23.0744    0.0000 N   0  0
    2.4525  -22.3176    0.0000 C   0  0
   -4.9368  -24.4751    0.0000 C   0  0
   -4.9370  -23.6501    0.0000 N   0  0
   -4.2190  -23.2330    0.0000 C   0  0
   -4.2173  -22.4116    0.0000 C   0  0
   -4.9300  -21.9954    0.0000 C   0  0
   -5.6462  -22.4068    0.0000 C   0  0
   -5.6496  -23.2345    0.0000 C   0  0
   -4.9271  -21.1704    0.0000 O   0  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
 20 25  2  0
  9 10  2  0
 24 21  2  0
 21 18  1  0
  2  3  1  0
 21 22  1  0
 24 25  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
  1  2  2  0
  1 28  1  0
 13 14  2  0
 28 29  1  0
 29 30  1  0
 14  9  1  0
  4  7  1  0
  3  4  2  0
 15 16  3  0
 13 15  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7  8  2  0
 32 35  1  0
M  END

><pIC50 value against TTDC00077>
7.34678748622466

><pIC50 value against TTDC00178>
8.25963731050576

$$$$

  CDK    9/16/09,9:48

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.4068    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203    0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    2.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    2.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076    2.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090    0.4065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3088   -2.0699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082   -1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -1.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955   -1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -1.9137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1203   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349   -0.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3596   -0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742    0.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   -1.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5903   -1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7593   -2.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437   -2.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4326   -2.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  5  1  1  0  0  0  0 
 15 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  3  0  0  0  0 
  5  6  2  0  0  0  0 
 19 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 17  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 16 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
5.88605664769316

><pIC50 value against TTDC00178>
8.42021640338319

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
   16.0266  -10.4001    0.0000 C   0  0
   15.6230  -11.1196    0.0000 N   0  0
   14.7981  -11.1298    0.0000 C   0  0
   14.3945  -11.8494    0.0000 C   0  0
   13.5696  -11.8596    0.0000 O   0  0
   13.1660  -12.5791    0.0000 C   0  0
   16.8516  -10.3898    0.0000 C   0  0
   16.8527   -9.5625    0.0000 C   0  0
   17.5664  -10.8027    0.0000 N   0  0
   18.2828  -10.3894    0.0000 C   0  0
   18.2800   -9.5588    0.0000 C   0  0
   17.5646   -9.1497    0.0000 C   0  0
   18.9980  -10.8007    0.0000 C   0  0
   19.7118  -10.3871    0.0000 C   0  0
   20.4269  -10.7985    0.0000 C   0  0
   20.4235  -11.6219    0.0000 C   0  0
   21.1378  -12.0332    0.0000 N   0  0
   21.8526  -11.6195    0.0000 C   0  0
   21.8486  -10.7903    0.0000 C   0  0
   21.1338  -10.3827    0.0000 C   0  0
   22.5566  -10.3725    0.0000 C   0  0
   23.2690   -9.9563    0.0000 N   0  0
   21.1282   -9.5577    0.0000 N   0  0
   21.8399   -9.1404    0.0000 C   0  0
   22.5530   -9.5517    0.0000 C   0  0
   23.2642   -9.1351    0.0000 C   0  0
   21.8286   -8.3207    0.0000 C   0  0
   21.1091   -7.9170    0.0000 C   0  0
   22.7046   -7.0870    0.0000 C   0  0
   22.5368   -7.9017    0.0000 C   0  0
   23.2609   -8.3125    0.0000 C   0  0
   23.8745   -7.7494    0.0000 N   0  0
   23.5275   -6.9926    0.0000 C   0  0
 16 17  1  0
  7  9  1  0
 17 18  2  0
  4  5  1  0
 18 19  1  0
  9 10  2  0
 19 20  2  0
 20 15  1  0
  2  3  1  0
 10 11  1  0
 21 22  3  0
 19 21  1  0
  5  6  1  0
 20 23  1  0
 11 12  2  0
 23 24  1  0
 12  8  1  0
 24 25  2  0
  1  2  1  0
 25 26  1  0
 26 31  2  0
 10 13  1  0
 30 27  2  0
 27 24  1  0
  1  7  1  0
 27 28  1  0
 30 31  1  0
 13 14  2  0
  3  4  1  0
 14 15  1  0
  8  7  2  0
 15 16  2  0
 29 30  1  0
 31 32  1  0
 32 33  1  0
 33 29  2  0
M  END

><pIC50 value against TTDC00077>
7.04575749056067

><pIC50 value against TTDC00178>
8.3767507096021

$$$$

          11280714442D 1   1.00000     0.00000     0

 25 29  0     0  0            999 V2000
    0.9917   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125    0.5208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8167   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -2.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -2.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1292   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0458    0.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8958   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6500   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375   -2.3125    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  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13  8  1  0     0  0
 14 11  2  0     0  0
 15 10  2  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 14  1  0     0  0
 22 19  2  0     0  0
 23 18  2  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
  5  7  1  0     0  0
 15 12  1  0     0  0
 13 14  1  0     0  0
 25 20  2  0     0  0
 21 24  2  0     0  0
M  END

><pIC50 value against TTDC00077>
6.72124639904717

><pIC50 value against TTDC00178>
6.72124639904717

$$$$

  SciTegic01161211242D

 32 36  0  0  0  0            999 V2000
   21.5865   -8.4080    0.0000 C   0  0
   21.5877   -9.2358    0.0000 C   0  0
   20.8726   -9.6489    0.0000 C   0  0
   20.8744   -7.9951    0.0000 C   0  0
   20.1586   -8.4044    0.0000 C   0  0
   20.1583   -9.2358    0.0000 C   0  0
   19.3675   -9.4925    0.0000 N   0  0
   18.8789   -8.8197    0.0000 C   0  0
   19.3679   -8.1473    0.0000 C   0  0
   18.9631   -7.4285    0.0000 C   0  0
   17.4297   -7.8327    0.0000 C   0  0
   18.1418   -7.4160    0.0000 C   0  0
   19.2336   -6.6478    0.0000 C   0  0
   18.5735   -6.1528    0.0000 N   0  0
   17.8989   -6.6276    0.0000 C   0  0
   19.9426   -6.2279    0.0000 O   0  0
   17.1788   -6.2112    0.0000 O   0  0
   16.7146   -7.4227    0.0000 C   0  0
   16.0030   -7.8387    0.0000 C   0  0
   16.0073   -8.6645    0.0000 C   0  0
   15.2859   -7.4298    0.0000 O   0  0
   14.5733   -7.8463    0.0000 C   0  0
   13.8564   -7.4374    0.0000 C   0  0
   13.1437   -7.8538    0.0000 N   0  0
   12.4268   -7.4449    0.0000 C   0  0
   13.1481   -8.6792    0.0000 C   0  0
   17.4378   -8.6544    0.0000 C   0  0
   16.7308   -9.0682    0.0000 C   0  0
   16.7365   -9.8856    0.0000 C   0  0
   17.4488  -10.2902    0.0000 C   0  0
   18.1565   -9.8714    0.0000 C   0  0
   18.1472   -9.0553    0.0000 C   0  0
 15 12  1  0
  5  4  2  0
 13 16  2  0
  6  7  1  0
 15 17  2  0
  7  8  1  0
 11 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 28  1  0
 27 11  1  0
  4  1  1  0
 19 21  1  0
  9 10  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
 12 10  2  0
 24 26  1  0
  2  3  1  0
  3  6  2  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 10 13  1  0
 29 30  1  0
 13 14  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
 32 27  2  0
M  END

><pIC50 value against TTDC00077>
8.35654732351381

><pIC50 value against TTDC00178>
8.48148606012211

$$$$

  CDK    9/16/09,10:0

 30 34  0  0  0  0  0  0  0  0999 V2000
   -0.3512  -14.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524  -15.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620  -15.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781  -15.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602  -14.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763  -14.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916  -14.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558  -13.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330  -13.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654  -14.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668  -15.9215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674  -16.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687  -18.3936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519  -17.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544  -17.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584  -16.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702  -16.3237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829  -17.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815  -17.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684  -16.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562  -17.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707  -18.2344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8783  -17.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887  -16.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125  -16.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5268  -17.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113  -18.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889  -18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745  -16.1338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500  -16.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 12  1  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  3  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  5  1  1  0  0  0  0 
  1 10  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  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 19  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 
 21 23  1  0  0  0  0 
 18 13  2  0  0  0  0 
 24 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00077>
6.60205999132796

><pIC50 value against TTDC00178>
7.63827216398241

$$$$

  SciTegic01161211262D

 32 36  0  0  0  0            999 V2000
   12.8027  -13.2875    0.0000 C   0  0
   12.8016  -14.1148    0.0000 C   0  0
   13.5164  -14.5277    0.0000 N   0  0
   14.2328  -14.1144    0.0000 C   0  0
   14.2300  -13.2838    0.0000 C   0  0
   13.5146  -12.8747    0.0000 C   0  0
   13.5120  -12.0498    0.0000 N   0  0
   14.2361  -11.6543    0.0000 C   0  0
   14.9384  -12.0860    0.0000 C   0  0
   15.6619  -11.6912    0.0000 C   0  0
   14.2517  -10.8335    0.0000 C   0  0
   14.9702  -10.4366    0.0000 C   0  0
   15.6781  -10.8637    0.0000 C   0  0
   16.3030  -10.3224    0.0000 N   0  0
   15.9814   -9.5607    0.0000 C   0  0
   15.1577   -9.6314    0.0000 C   0  0
   14.9406  -12.8674    0.0000 C   0  0
   15.6535  -12.4523    0.0000 N   0  0
   13.5452  -10.4075    0.0000 C   0  0
   12.0882  -12.8751    0.0000 C   0  0
   12.0914  -12.0492    0.0000 C   0  0
   11.3777  -11.6369    0.0000 C   0  0
   10.6623  -12.0497    0.0000 C   0  0
   10.6652  -12.8789    0.0000 C   0  0
   11.3795  -13.2874    0.0000 C   0  0
    9.9523  -13.2941    0.0000 C   0  0
    9.9554  -14.1191    0.0000 N   0  0
    9.2423  -14.5306    0.0000 C   0  0
    9.2434  -15.3520    0.0000 C   0  0
    9.9576  -15.7657    0.0000 O   0  0
   10.6724  -15.3517    0.0000 C   0  0
   10.6729  -14.5241    0.0000 C   0  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  7  8  1  0
 17 18  3  0
  5 17  1  0
  8  9  2  0
 11 19  1  0
  4  5  1  0
  1 20  1  0
  9 10  1  0
 20 21  2  0
 10 13  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 12 11  2  0
 23 24  1  0
 11  8  1  0
 24 25  2  0
 25 20  1  0
 12 13  1  0
 24 26  1  0
  5  6  2  0
 26 27  1  0
 27 28  1  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 13 14  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 TTDC00077>
7.07572071393812

><pIC50 value against TTDC00178>
7.63827216398241

$$$$

          11280715372D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    0.9292   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -5.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -2.2500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -9.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0458   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8625   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7042   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -8.3667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9667   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -9.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -7.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -7.1125    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  4  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  3  1  0     0  0
 10 11  1  0     0  0
 11  4  2  0     0  0
 12  7  2  0     0  0
 13 18  1  0     0  0
 14 13  2  0     0  0
 15  5  2  0     0  0
 16 10  2  0     0  0
 17  3  1  0     0  0
 18 27  1  0     0  0
 19 12  1  0     0  0
 20 13  1  0     0  0
 21  7  1  0     0  0
 22  6  2  0     0  0
 23  9  2  0     0  0
 24 17  1  0     0  0
 25 12  1  0     0  0
 26 21  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
 29 19  1  0     0  0
 30 22  1  0     0  0
 31 23  1  0     0  0
 32 25  2  0     0  0
 33 32  1  0     0  0
  6  9  1  0     0  0
 19 28  2  0     0  0
 30 31  2  0     0  0
 10  8  1  0     0  0
 33 29  2  0     0  0
M  END

><pIC50 value against TTDC00077>
7.09691001300806

><pIC50 value against TTDC00178>
7.09691001300806

$$$$

          11280715152D 1   1.00000     0.00000     0

 37 43  0     0  0            999 V2000
    5.7292   -2.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1667   -2.2667    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
    5.5792   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3875   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0417   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -5.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2917    0.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2500   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6500   -5.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0417   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2167   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4667   -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  2  2  0     0  0
  5  3  2  0     0  0
  6  7  2  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9 10  2  0     0  0
 10  1  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13 16  1  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16  7  1  0     0  0
 17 15  1  0     0  0
 18 17  1  0     0  0
 19 26  1  0     0  0
 20 11  2  0     0  0
 21 18  2  0     0  0
 22 18  1  0     0  0
 23  9  1  0     0  0
 24 10  1  0     0  0
 25 22  1  0     0  0
 26 25  1  0     0  0
 27 12  1  0     0  0
 28 14  1  0     0  0
 29 19  1  0     0  0
 30 19  1  0     0  0
 31 32  1  0     0  0
 32 24  2  0     0  0
 33 27  2  0     0  0
 34 30  1  0     0  0
 35 29  1  0     0  0
 36 28  2  0     0  0
 37 34  1  0     0  0
  9  4  1  0     0  0
 31 23  2  0     0  0
  5  6  1  0     0  0
 14 12  2  0     0  0
 13 11  1  0     0  0
 33 36  1  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDC00077>
6.34678748622466

><pIC50 value against TTDC00178>
6.34678748622466

$$$$

  SciTegic01161211253D

 35 36  0  0  0  0            999 V2000
   -3.8489   -1.7371    0.0000 C   0  0
   -3.8501   -2.5645    0.0000 C   0  0
   -3.1346   -2.9753    0.0000 C   0  0
   -2.4176   -2.5641    0.0000 C   0  0
   -2.4204   -1.7335    0.0000 C   0  0
   -3.1364   -1.3223    0.0000 C   0  0
   -4.5654   -2.9744    0.0000 O   0  0
   -4.5640   -1.3227    0.0000 O   0  0
   -4.5642   -0.4976    0.0000 C   0  0
   -1.7069   -1.3162    0.0000 C   0  0
   -0.9903   -1.7282    0.0000 C   0  0
   -0.2768   -1.3108    0.0000 C   0  0
    0.4356   -1.7228    0.0000 C   0  0
   -0.2799   -0.4859    0.0000 O   0  0
    1.1492   -1.3055    0.0000 C   0  0
    1.8658   -1.7174    0.0000 C   0  0
    1.1461   -0.4805    0.0000 O   0  0
    2.5793   -1.3002    0.0000 C   0  0
    3.2959   -1.7120    0.0000 C   0  0
    3.2963   -2.5342    0.0000 C   0  0
    4.0121   -2.9419    0.0000 C   0  0
    4.7266   -2.5288    0.0000 C   0  0
    4.7209   -1.6995    0.0000 C   0  0
    4.0045   -1.2913    0.0000 C   0  0
    5.4329   -1.2797    0.0000 O   0  0
    6.1468   -1.6892    0.0000 C   0  0
    5.4438   -2.9356    0.0000 O   0  0
    6.1525   -2.5249    0.0000 C   0  0
    6.8657   -2.9311    0.0000 C   0  0
    7.5788   -2.5207    0.0000 C   0  0
    8.2918   -2.9271    0.0000 C   0  0
    9.0050   -2.5166    0.0000 C   0  0
    9.7181   -2.9229    0.0000 C   0  0
   10.4312   -2.5124    0.0000 C   0  0
   11.1401   -2.9187    0.0000 C   0  0
 16 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  2  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 24 19  1  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 22 27  1  0
  1  2  2  0
 27 28  1  0
 12 14  2  0
 28 29  1  0
  2  7  1  0
 29 30  1  0
 13 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  1  0
 15 16  1  0
 32 33  1  0
  1  8  1  0
 33 34  1  0
 15 17  1  0
 34 35  1  0
M  END

><pIC50 value against TTDC00077>
5.06098022355133

><pIC50 value against TTDC00178>
5.39794000867204

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00077>
5.23657200643706

><pIC50 value against TTDC00178>
5.23657200643706

$$$$
