
          11280715162D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    0.9542    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417    3.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6792    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1042    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750    3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    3.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9083   -1.0417    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3333   -1.0417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6125   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167    1.4458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.1833   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.3792    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.1833    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0458   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  2  2  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  9  2  0     0  0
 12  7  1  0     0  0
 13  8  1  0     0  0
 14 10  2  0     0  0
 15 19  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 16  1  0     0  0
 19 27  1  0     0  0
 20  9  1  0     0  0
 21 15  1  0     0  0
 22 11  1  0     0  0
 23 12  1  0     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 24  1  0     0  0
 27 25  2  0     0  0
 28 16  1  0     0  0
 29 17  1  0     0  0
 30 17  1  0     0  0
 14  6  1  0     0  0
 26 19  2  0     0  0
 12 22  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6

><pIC50 value against TTDC00165>
6.09691001300806

$$$$

          11280715542D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   11.6326   -2.3726    0.0000 C   0  0  3  0  0  0           0  0  0
   10.9183   -1.9527    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2056   -2.3612    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2007   -3.1865    0.0000 N   0  0  3  0  0  0           0  0  0
   10.9147   -3.6018    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6336   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4843   -3.5957    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7718   -3.1800    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4806   -4.4207    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7642   -4.8300    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7604   -5.6550    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3471   -1.9603    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0631   -2.3701    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0628   -3.1969    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7780   -3.6066    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4919   -3.1914    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4861   -2.3621    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7704   -1.9562    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1976   -1.9444    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2085   -3.6003    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2127   -4.4252    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9208   -3.1841    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4981   -4.8392    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5020   -5.6635    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2191   -6.0731    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9338   -5.6526    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9264   -4.8297    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6373   -4.4112    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  4  7  1  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  2  3  1  0     0  0
 16 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  3  4  1  0     0  0
 20 22  2  0     0  0
 10 11  1  0     0  0
 21 23  2  0     0  0
  4  5  1  0     0  0
 23 24  1  0     0  0
  1 12  1  0     0  0
 24 25  2  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 27 21  1  0     0  0
  1  2  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.6643415477107

><pIC50 value against TTDC00165>
6.1771783546969

$$$$

          11280715432D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    2.5750    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1417    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -2.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1417    2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5750    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    0.2833    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2875   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250   -4.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7167    1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0042   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250    0.2875    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  8  1  0     0  0
  6 13  2  0     0  0
  7  1  2  0     0  0
  8 18  2  0     0  0
  9  3  1  0     0  0
 10  4  2  0     0  0
 11  5  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  7  1  0     0  0
 15 14  2  0     0  0
 16 12  1  0     0  0
 17  4  1  0     0  0
 18 23  1  0     0  0
 19 22  2  0     0  0
 20  9  1  0     0  0
 21 11  1  0     0  0
 22 20  1  0     0  0
 23 20  2  0     0  0
 24 21  1  0     0  0
 25 10  1  0     0  0
 26 17  1  0     0  0
 27 17  1  0     0  0
 28 25  1  0     0  0
 10 15  1  0     0  0
  3  6  1  0     0  0
 19  8  1  0     0  0
 16 21  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.52870828894106

><pIC50 value against TTDC00165>
7.95860731484177

$$$$

          11280715062D 1   1.00000     0.00000     0

 38 44  0     0  0            999 V2000
   -1.4458    0.0875    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9250    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0125    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    2.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750    3.4458    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1708    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000    2.2083    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3667    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9375    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -2.6750    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1083    3.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7875    3.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1625    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6250    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9500   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5875    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -3.8417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5875   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3583    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3958   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  2  0     0  0
  5 11  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  8  2  0     0  0
 11 12  2  0     0  0
 12  2  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16  8  1  0     0  0
 17 20  1  0     0  0
 18 12  1  0     0  0
 19 10  1  0     0  0
 20 24  1  0     0  0
 21 34  1  0     0  0
 22  6  2  0     0  0
 23  7  2  0     0  0
 24 18  2  0     0  0
 25  1  1  0     0  0
 26 29  1  0     0  0
 27 30  1  0     0  0
 28 16  2  0     0  0
 29 21  1  0     0  0
 30 21  1  0     0  0
 31 25  1  0     0  0
 32 28  1  0     0  0
 33 27  1  0     0  0
 34 31  1  0     0  0
 35 14  1  0     0  0
 36 33  1  0     0  0
 37 28  1  0     0  0
 38 37  1  0     0  0
  4 10  1  0     0  0
 19 32  2  0     0  0
  3  5  2  0     0  0
 13 20  2  0     0  0
  7  9  1  0     0  0
 17 15  2  0     0  0
 26 33  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.39794000867204

><pIC50 value against TTDC00165>
8.39794000867204

$$$$

          11280715442D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -1.2000    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958    2.1333    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6208    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.6042    0.0000 N   0  3  0  0  0  0           0  0  0
   -1.1958    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4833   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083    2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958    3.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2375   -1.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6667   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -1.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0917   -2.4292    0.0000 O   0  5  0  0  0  0           0  0  0
    3.8042   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9542   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  1  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  4  1  0     0  0
 11 14  1  0     0  0
 12 10  3  0     0  0
 13  9  1  0     0  0
 14 18  2  0     0  0
 15 20  1  0     0  0
 16  6  1  0     0  0
 17  6  2  0     0  0
 18 13  1  0     0  0
 19  7  1  0     0  0
 20 19  2  0     0  0
 21  2  1  0     0  0
 22  5  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 18  1  0     0  0
  4  3  1  0     0  0
  9 15  2  0     0  0
 11 23  2  0     0  0
M  CHG  2   6   1  16  -1
M  END

><pIC50 value against TTDC00088>
6.85387196432176

><pIC50 value against TTDC00165>
6.01772876696043

$$$$

          11280715452D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    1.7000    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    0.4833    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1792    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000    1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -0.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0000    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2375   -0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4542   -2.1167    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3417   -0.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.6625   -0.7625    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2458    1.7208    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3000   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4000    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3958    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  8  2  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11  7  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17 10  2  0     0  0
 18  6  2  0     0  0
 19  3  1  0     0  0
 20 11  2  0     0  0
 21 15  1  0     0  0
 22 14  1  0     0  0
 23 16  1  0     0  0
 24 17  1  0     0  0
 25 27  1  0     0  0
 26 28  2  0     0  0
 27 15  2  0     0  0
 28 17  1  0     0  0
 29 14  1  0     0  0
 30 16  2  0     0  0
  5  4  2  0     0  0
 29 25  2  0     0  0
 12 13  2  0     0  0
 30 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.99139982823808

><pIC50 value against TTDC00165>
6.08249449044745

$$$$

  CDK    9/16/09,10:4

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.6634  -21.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6622  -21.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3766  -22.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3748  -20.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0896  -21.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0931  -22.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8117  -22.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5316  -21.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5282  -21.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8049  -20.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2409  -20.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8140  -23.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8004  -19.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5121  -19.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2283  -19.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9400  -19.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6560  -19.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3672  -19.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3631  -18.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6419  -18.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9336  -18.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0834  -19.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493  -20.7607    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  9 11  2  0  0  0  0 
  7 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
  1 23  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.56863623584101

><pIC50 value against TTDC00165>
6.2518119729938

$$$$

          11280715422D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    3.3625   -1.8542    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4000    1.6625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3750    0.5958    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3750    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2333    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5125    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -2.4125    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7125    1.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9667   -2.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1875   -1.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2333    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9583    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5125   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3625   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208    1.8333    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.9583   -0.6500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9417    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6625    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9583    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6625    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3 10  1  0     0  0
  4  2  2  0     0  0
  5  9  2  0     0  0
  6 15  1  0     0  0
  7  8  1  0     0  0
  8  5  1  0     0  0
  9  3  1  0     0  0
 10  6  2  0     0  0
 11 12  2  0     0  0
 12  4  1  0     0  0
 13  1  1  0     0  0
 14  1  1  0     0  0
 15 23  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18  7  1  0     0  0
 19  7  2  0     0  0
 20  8  2  0     0  0
 21 13  1  0     0  0
 22 13  2  0     0  0
 23 27  2  0     0  0
 24 18  1  0     0  0
 25 19  1  0     0  0
 26 21  2  0     0  0
 27 22  1  0     0  0
 28 32  2  0     0  0
 29 14  1  0     0  0
 30 14  1  0     0  0
 31 18  2  0     0  0
 32 19  1  0     0  0
 23 26  1  0     0  0
  4  3  1  0     0  0
 11  5  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.81247927916354

><pIC50 value against TTDC00165>
5.66554624884907

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    0.7417    1.1333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542    2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    2.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1750    1.1333    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6875    1.1333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7417    2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1208   -2.1667    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.5458   -2.1667    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8333   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667    2.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2583   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.3375    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  2  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10 15  1  0     0  0
 11 16  1  0     0  0
 12 13  1  0     0  0
 13 11  1  0     0  0
 14  6  1  0     0  0
 15 19  2  0     0  0
 16 10  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21 11  1  0     0  0
 22  4  1  0     0  0
 23 12  1  0     0  0
 24 12  1  0     0  0
 25 14  2  0     0  0
 26 14  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  4  8  2  0     0  0
 15 20  1  0     0  0
 28 29  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.09691001300806

><pIC50 value against TTDC00165>
6.09691001300806

$$$$

          11280714562D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    5.4250    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042    1.5958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7542    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875    0.8125    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1417   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4292   -2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5792   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -2.9667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9667    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  8  2  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10 14  1  0     0  0
 11  9  1  0     0  0
 12 11  2  0     0  0
 13  8  1  0     0  0
 14 13  2  0     0  0
 15 12  1  0     0  0
 16  3  1  0     0  0
 17  7  1  0     0  0
 18 11  1  0     0  0
 19 12  1  0     0  0
 20 18  2  0     0  0
 21 20  1  0     0  0
  7  2  2  0     0  0
 10  5  2  0     0  0
 19 21  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.92081875395237

><pIC50 value against TTDC00165>
5.92081875395237

$$$$

          11280715542D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    0.0550   -2.4380    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6594   -2.0181    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3720   -2.4266    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3770   -3.2519    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6630   -3.6672    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0559   -3.2571    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0933   -3.6611    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8059   -3.2454    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0971   -4.4861    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8134   -4.8954    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8172   -5.7204    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7679   -2.0228    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4839   -2.4326    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4837   -3.2594    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1988   -3.6691    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9127   -3.2539    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9070   -2.4246    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1912   -2.0187    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6184   -2.0069    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6293   -3.6628    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6335   -4.4877    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.2466    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9189   -4.9017    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9228   -5.7260    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6399   -6.1356    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3546   -5.7151    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3472   -4.8922    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0582   -4.4737    0.0000 F   0  0  0  0  0  0           0  0  0
  4  7  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
  1  6  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  2  3  1  0     0  0
 16 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  3  4  1  0     0  0
 20 22  2  0     0  0
 10 11  1  0     0  0
 21 23  2  0     0  0
  4  5  1  0     0  0
 23 24  1  0     0  0
  5  6  1  0     0  0
 24 25  2  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
  1  2  1  0     0  0
 26 27  2  0     0  0
 27 21  1  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
 12  1  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.50348548130225

><pIC50 value against TTDC00165>
6.13430394008393

$$$$

          11280715332D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    1.3417   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -4.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0292   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -4.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6833   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -2.0375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3958   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8250   -1.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0125   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1083   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8583   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5250   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0458   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 12  6  1  0     0  0
 13 15  1  0     0  0
 14  3  2  0     0  0
 15 11  1  0     0  0
 16 11  2  0     0  0
 17 29  1  0     0  0
 18 12  1  0     0  0
 19 12  2  0     0  0
 20  7  2  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
 23 18  2  0     0  0
 24  9  1  0     0  0
 25 21  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 20  1  0     0  0
 29 27  1  0     0  0
 30 26  1  0     0  0
 31 25  1  0     0  0
  4  8  1  0     0  0
  5  7  1  0     0  0
 23 21  1  0     0  0
 24 28  2  0     0  0
 30 17  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.67778070526608

><pIC50 value against TTDC00165>
6.70996538863748

$$$$

  SciTegic01161211233D

 21 24  0  0  0  0            999 V2000
    6.9956   -5.6237    0.0000 C   0  0
    6.2810   -6.8663    0.0000 C   0  0
    6.2823   -6.0357    0.0000 C   0  0
    5.4927   -5.7779    0.0000 O   0  0
    5.4907   -7.1217    0.0000 O   0  0
    7.7424   -6.0418    0.0000 C   0  0
    8.4230   -7.2752    0.0000 C   0  0
    9.0008   -6.5024    0.0000 N   0  0
    8.5389   -5.8150    0.0000 C   0  0
    7.7122   -6.8672    0.0000 C   0  0
    6.9965   -7.2778    0.0000 C   0  0
    8.4256   -8.0990    0.0000 C   0  0
    7.7091   -8.5148    0.0000 C   0  0
    6.9982   -8.1025    0.0000 C   0  0
    6.2877   -8.5119    0.0000 C   0  0
    6.2870   -9.3335    0.0000 C   0  0
    7.0027   -9.7440    0.0000 C   0  0
    7.7102   -9.3321    0.0000 C   0  0
    8.8230   -5.0387    0.0000 O   0  0
    5.3175   -7.9301    0.0000 C   0  0
    5.5716   -9.7477    0.0000 O   0  0
  1  3  2  0
  3  4  1  0
 10 11  1  0
 11 14  1  0
  5  2  1  0
 13 12  1  0
 12  7  2  0
  6 10  2  0
  2  3  1  0
 13 14  2  0
  2 11  2  0
 14 15  1  0
 15 16  2  0
  6  1  1  0
 16 17  1  0
 10  7  1  0
 17 18  2  0
 18 13  1  0
  7  8  1  0
  9 19  2  0
  8  9  1  0
  5 20  1  0
  9  6  1  0
 16 21  1  0
M  END

><pIC50 value against TTDC00088>
6.85387196432176

><pIC50 value against TTDC00165>
5.84771165561694

$$$$

  SciTegic01161211242D

 30 35  0  0  0  0            999 V2000
    1.6852   -0.3846    0.0000 N   0  0
    3.1796   -0.5190    0.0000 C   0  0
    4.0782   -1.7187    0.0000 C   0  0
    5.2572    1.0399    0.0000 C   0  0
    6.1570   -0.1603    0.0000 C   0  0
    3.7691    0.8603    0.0000 C   0  0
    6.1200    2.2660    0.0000 C   0  0
    7.5758    0.3240    0.0000 C   0  0
    7.5533    1.8239    0.0000 N   0  0
    5.5674   -1.5396    0.0000 C   0  0
    3.7882   -3.1896    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.6395    1.8472    0.0000 C   0  0
    6.1979   -2.8998    0.0000 C   0  0
    5.0983   -3.9201    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    5.7320    3.4015    0.0000 O   0  0
    8.5570   -0.3668    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
    2.5495    3.3577    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   11.3029   -0.8875    0.0000 Cl  0  0
    7.6304   -3.3410    0.0000 C   0  0
    5.4313   -5.3815    0.0000 C   0  0
   -0.0459    3.2411    0.0000 C   0  0
    1.2181    4.0487    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    7.9642   -4.8034    0.0000 C   0  0
    6.8646   -5.8236    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  4  5  1  0
  2  6  1  0
  4  6  2  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8  9  1  0
  3 10  1  0
  5 10  2  0
  3 11  1  0
  1 12  1  0
  6 13  1  0
 12 13  2  0
 10 14  1  0
 11 15  1  0
 14 15  2  0
 12 16  1  0
  7 17  2  0
  8 18  2  0
  1 20  1  0
 13 21  1  0
 16 22  1  0
 19 22  1  0
 14 24  1  0
 15 25  1  0
 16 26  2  0
 21 27  2  0
 26 27  1  0
 19 28  1  0
 20 28  1  0
 24 29  2  0
 25 30  2  0
 29 30  1  0
M  END

><pIC50 value against TTDC00088>
7.52287874528034

><pIC50 value against TTDC00165>
7.69897000433602

$$$$

          11280715302D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    0.3875   -2.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0542   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2292   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -2.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0917   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6167   -1.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4375   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7500   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5167   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6292   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0042   -0.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8125   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7 14  1  0     0  0
  8  6  1  0     0  0
  9  3  2  0     0  0
 10  6  2  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15  2  2  0     0  0
 16  7  2  0     0  0
 17 19  1  0     0  0
 18 17  1  0     0  0
 19 13  1  0     0  0
 20  1  1  0     0  0
 21  4  2  0     0  0
 22  5  1  0     0  0
 23  9  1  0     0  0
 24 20  1  0     0  0
 25 21  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
 28 18  1  0     0  0
 24 22  1  0     0  0
  3  4  1  0     0  0
 23 25  2  0     0  0
 12 13  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.0087739243075

><pIC50 value against TTDC00165>
7.2518119729938

$$$$

  SciTegic01181116592D

 23 25  0  0  0  0            999 V2000
   11.2111   -9.5750    0.0000 N   0  0
   11.2099  -10.4023    0.0000 C   0  0
   11.9247  -10.8152    0.0000 N   0  0
   12.6412  -10.4019    0.0000 C   0  0
   12.6383   -9.5713    0.0000 C   0  0
   11.9229   -9.1622    0.0000 C   0  0
   10.4951  -10.8143    0.0000 N   0  0
   13.3563  -10.8132    0.0000 C   0  0
   13.4398  -11.6316    0.0000 C   0  0
   14.2470  -11.8019    0.0000 N   0  0
   14.6584  -11.0867    0.0000 N   0  0
   14.1054  -10.4746    0.0000 C   0  0
   10.4945  -11.6393    0.0000 C   0  0
   12.8263  -12.1832    0.0000 C   0  0
    9.7780  -12.0463    0.0000 C   0  0
    9.7754  -12.8677    0.0000 C   0  0
   10.4877  -13.2847    0.0000 N   0  0
   11.2043  -12.8740    0.0000 C   0  0
   11.2086  -12.0463    0.0000 C   0  0
   12.0419  -11.9277    0.0000 C   0  0
   12.9972  -12.9903    0.0000 C   0  0
   10.4839  -14.1097    0.0000 C   0  0
   14.2739   -9.6670    0.0000 Br  0  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
  6  1  1  0
  7 13  1  0
  1  2  2  0
  9 14  1  0
 13 15  1  0
  2  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 14 20  1  0
  2  3  1  0
 14 21  1  0
  5  6  2  0
 17 22  1  0
  9 10  2  0
 12 23  1  0
M  END

><pIC50 value against TTDC00088>
5.98422124361096

><pIC50 value against TTDC00165>
7.11918640771921

$$$$

          11280715062D 1   1.00000     0.00000     0

 36 42  0     0  0            999 V2000
   -1.4250   -0.8625    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9083   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    2.4958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1500    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    1.2583    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3792    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9208   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8375    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -3.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8042    2.3458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0958    2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1792   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6083   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3458   -0.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1583   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3750   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  2  0     0  0
  5 11  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  8  2  0     0  0
 11 12  2  0     0  0
 12  2  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16  1  1  0     0  0
 17  8  1  0     0  0
 18 21  1  0     0  0
 19 12  1  0     0  0
 20 10  1  0     0  0
 21 25  1  0     0  0
 22 26  1  0     0  0
 23  7  2  0     0  0
 24  6  2  0     0  0
 25 19  2  0     0  0
 26 16  1  0     0  0
 27 17  2  0     0  0
 28 27  1  0     0  0
 29 14  1  0     0  0
 30 27  1  0     0  0
 31 22  1  0     0  0
 32 22  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
 35 31  1  0     0  0
 36 34  1  0     0  0
  4 10  1  0     0  0
 20 28  2  0     0  0
  3  5  2  0     0  0
 13 21  2  0     0  0
  7  9  1  0     0  0
 35 36  1  0     0  0
 18 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.03245202378114

><pIC50 value against TTDC00165>
7.48148606012211

$$$$

  CDK    9/16/09,10:4

 27 29  0  0  0  0  0  0  0  0999 V2000
   -4.1574   -0.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585   -1.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441   -1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275   -1.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -1.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -1.3602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   -0.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156   -0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -0.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065   -2.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    1.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197    1.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359    0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472    1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217    2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134    1.9574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    0.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   -0.1250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543    2.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    1.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823    2.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992    1.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 23  1  0  0  0  0 
  9 11  2  0  0  0  0 
 19 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  7 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.79588001734407

><pIC50 value against TTDC00165>
7.52287874528034

$$$$

          05270816392D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -0.5248  -24.1143    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.0783  -21.2981    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0795  -22.1280    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3646  -22.5420    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6432  -22.1274    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6464  -21.2941    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3666  -20.8841    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9320  -20.8768    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2136  -21.2869    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2095  -22.1142    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4991  -20.8697    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2194  -21.2799    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5253  -21.5488    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9686  -20.9368    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1152  -22.2673    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3082  -22.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2383  -22.7144    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0211  -23.4963    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8319  -23.6605    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3748  -23.0447    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3422  -24.0395    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6706  -24.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0525  -25.3418    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3425  -24.9228    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3493  -25.7471    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4826  -24.9198    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7966  -22.5405    0.0000 S   0  0  0  0  0  0           0  0  0
   -5.5125  -22.1259    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
  2  3  2  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 18  1  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
  9 11  1  0     0  0
  3  4  1  0     0  0
 11 12  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24  1  1  0     0  0
 12 16  1  0     0  0
 24 25  2  0     0  0
  6  7  2  0     0  0
 24 26  2  0     0  0
  7  2  1  0     0  0
  3 27  1  0     0  0
 15 13  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
5.88605664769316

$$$$

          11280715062D 1   1.00000     0.00000     0

 26 31  0     0  0            999 V2000
    1.6667    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0250   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    1.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0042   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  7  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 10  1  0     0  0
 16 11  1  0     0  0
 17 12  1  0     0  0
 18 13  2  0     0  0
 19 14  1  0     0  0
 20  4  2  0     0  0
 21  5  2  0     0  0
 22 18  1  0     0  0
 23 15  2  0     0  0
 24 25  1  0     0  0
 25 17  2  0     0  0
 26 24  1  0     0  0
  5  6  1  0     0  0
 11  8  1  0     0  0
  9 10  2  0     0  0
 24 16  2  0     0  0
 18 23  1  0     0  0
 22 19  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.22184874961636

><pIC50 value against TTDC00165>
7.76955107862173

$$$$

          11280715442D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    1.9000   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -2.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6250   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -2.2000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0958   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9500    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000    0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6625    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2375    0.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3375   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6625    0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3750    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6625    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1000    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833    2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1000    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125    1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9500   -0.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1000   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8000    0.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3833    2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6792    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500    0.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8000   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 12  1  0     0  0
 11 14  1  0     0  0
 12  9  1  0     0  0
 13 11  1  0     0  0
 14 16  1  0     0  0
 15  6  1  0     0  0
 16 10  1  0     0  0
 17  3  2  0     0  0
 18 13  1  0     0  0
 19 13  2  0     0  0
 20 18  2  0     0  0
 21 19  1  0     0  0
 22 21  2  0     0  0
 23 10  2  0     0  0
 24 11  2  0     0  0
 25 15  2  0     0  0
 26 15  1  0     0  0
 27  7  2  0     0  0
 28 20  1  0     0  0
 29 21  1  0     0  0
 30 32  1  0     0  0
 31 25  1  0     0  0
 32 26  2  0     0  0
 33  9  1  0     0  0
 34 30  1  0     0  0
 35 27  1  0     0  0
 36 34  1  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 31 30  2  0     0  0
 35 33  2  0     0  0
 20 22  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.52287874528034

><pIC50 value against TTDC00165>
8

$$$$

          11280715452D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    1.7000    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125    0.4750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1792    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000    1.5583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9125    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2333   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3417   -0.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4542   -2.1417    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2458    1.7083    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6625   -0.7750    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3000   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4000    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3875    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  8  2  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11  7  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  9  1  0     0  0
 15  9  2  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18  6  2  0     0  0
 19  3  1  0     0  0
 20 11  2  0     0  0
 21 15  1  0     0  0
 22 14  1  0     0  0
 23 16  1  0     0  0
 24 17  1  0     0  0
 25 27  2  0     0  0
 26 28  1  0     0  0
 27 15  1  0     0  0
 28 17  2  0     0  0
 29 14  2  0     0  0
 30 16  1  0     0  0
  5  4  2  0     0  0
 29 25  1  0     0  0
 12 13  2  0     0  0
 30 26  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.91364016932525

><pIC50 value against TTDC00165>
5.96617430604669

$$$$

          11280715252D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    0.8000   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -0.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5042   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0417   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125    0.4833    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2667   -0.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5333   -0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -0.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6875    0.4708    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0375    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8 14  1  0     0  0
  9  5  1  0     0  0
 10  8  1  0     0  0
 11  7  2  0     0  0
 12  8  2  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15  7  1  0     0  0
 16 13  1  0     0  0
 17 13  1  0     0  0
 18 13  1  0     0  0
  5  6  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.30102999566398

><pIC50 value against TTDC00165>
5.26921772433361

$$$$

          11280715432D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    2.5750    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1417    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292   -2.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5750    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -3.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2917    0.2833    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2875   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2875   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250    0.2875    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 11  2  0     0  0
  6  9  1  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9 17  1  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
 12  7  1  0     0  0
 13 12  2  0     0  0
 14 24  1  0     0  0
 15  4  1  0     0  0
 16 19  1  0     0  0
 17 20  2  0     0  0
 18  8  1  0     0  0
 19 18  2  0     0  0
 20 18  1  0     0  0
 21 10  1  0     0  0
 22  6  1  0     0  0
 23  6  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26 15  1  0     0  0
 27 15  1  0     0  0
 28 21  1  0     0  0
 10 13  1  0     0  0
  3  5  1  0     0  0
 16  9  2  0     0  0
 25 14  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.1771783546969

><pIC50 value against TTDC00165>
7.2839966563652

$$$$

          11280715322D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    2.5292   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -5.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2167   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -5.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5042   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2083   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375   -2.3792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2083   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2083   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3500   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13  3  2  0     0  0
 14 12  2  0     0  0
 15 11  2  0     0  0
 16 11  1  0     0  0
 17  7  2  0     0  0
 18 19  1  0     0  0
 19 16  2  0     0  0
 20 15  1  0     0  0
 21 23  1  0     0  0
 22  9  1  0     0  0
 23 12  1  0     0  0
 24 18  1  0     0  0
 25 17  1  0     0  0
 26 21  1  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  4  8  1  0     0  0
  5  7  1  0     0  0
 20 18  2  0     0  0
 22 25  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.88605664769316

><pIC50 value against TTDC00165>
6.03763066432998

$$$$

          11280715432D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    2.5750    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1417    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5750    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    0.2833    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2792    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6250   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -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  9  2  0     0  0
  6  1  2  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12 11  2  0     0  0
 13  7  1  0     0  0
 14  8  1  0     0  0
 15 10  1  0     0  0
 16 10  1  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 22  1  0     0  0
  8 12  1  0     0  0
  3  5  1  0     0  0
 21 20  1  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.69464863055338

><pIC50 value against TTDC00165>
6.77989191195995

$$$$

  SciTegic01161211252D

 22 24  0  0  0  0            999 V2000
   11.9928    0.6875    0.0000 C   0  0
   11.9916   -0.1400    0.0000 C   0  0
   12.7045   -0.5530    0.0000 N   0  0
   13.4239   -0.1396    0.0000 C   0  0
   13.4207    0.6916    0.0000 N   0  0
   12.7025    1.1003    0.0000 C   0  0
   14.1386   -0.5514    0.0000 N   0  0
   14.8527   -0.1383    0.0000 C   0  0
   15.5652   -0.5551    0.0000 C   0  0
   16.2788   -0.1426    0.0000 C   0  0
   16.2785    0.6833    0.0000 C   0  0
   15.5586    1.0949    0.0000 C   0  0
   14.8480    0.6801    0.0000 C   0  0
   12.6986    1.9253    0.0000 C   0  0
   13.3652    2.4139    0.0000 S   0  0
   13.1066    3.1973    0.0000 C   0  0
   12.2816    3.1935    0.0000 N   0  0
   12.0305    2.4078    0.0000 C   0  0
   11.3115    2.0028    0.0000 C   0  0
   13.5884    3.8671    0.0000 C   0  0
   16.9920    1.0973    0.0000 N   0  0
   17.7074    0.6865    0.0000 C   0  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
  2  3  1  0
 21 22  1  0
M  END

><pIC50 value against TTDC00088>
6.54363396687096

><pIC50 value against TTDC00165>
6.07572071393812

$$$$

          11280714572D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    7.9792    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -0.0917    0.0000 S   0  0  0  0  0  0           0  0  0
    7.7625    1.1458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7875    0.1583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4625   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6542    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -0.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6500   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3625    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8542    0.2125    0.0000 S   0  0  0  0  0  0           0  0  0
    9.1417    1.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6292   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542    0.5375    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  8  1  0     0  0
  5  1  1  0     0  0
  6 10  2  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  6  1  0     0  0
 10 16  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
 14  7  1  0     0  0
 15 12  2  0     0  0
 16 14  1  0     0  0
 17 13  1  0     0  0
 18 13  1  0     0  0
 19 13  1  0     0  0
 20 12  1  0     0  0
 11  7  2  0     0  0
  4  9  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.30102999566398

><pIC50 value against TTDC00165>
6.16115090926275

$$$$

  SciTegic01161211232D

 26 28  0  0  0  0            999 V2000
    0.2042    0.3083    0.0000 C   0  0
    0.9917    0.0500    0.0000 N   0  0
    0.2042    1.1333    0.0000 C   0  0
    1.4792    0.7125    0.0000 N   0  0
   -0.5083    1.5458    0.0000 C   0  0
    1.2542   -0.7292    0.0000 C   0  0
   -0.5083   -0.1042    0.0000 N   0  0
    0.9917    1.3833    0.0000 C   0  0
   -1.2208    1.1250    0.0000 N   0  0
   -1.2208    0.3083    0.0000 C   0  0
    2.0542   -0.9000    0.0000 C   0  0
    0.6917   -1.3417    0.0000 C   0  0
    0.9542   -2.1292    0.0000 C   0  0
    2.3167   -1.6792    0.0000 C   0  0
   -0.5083    2.3708    0.0000 O   0  0
    1.7542   -2.3000    0.0000 C   0  0
    2.6000   -0.2792    0.0000 Cl  0  0
   -0.1083   -1.1667    0.0000 Cl  0  0
    2.0167   -3.0792    0.0000 Cl  0  0
    1.2542    2.1708    0.0000 C   0  0
   -1.9375   -0.1042    0.0000 C   0  0
   -4.7958   -0.1042    0.0000 O   0  0
   -4.0833    0.3083    0.0000 C   0  0
   -2.6458    0.3083    0.0000 C   0  0
    2.0542    2.3333    0.0000 C   0  0
   -3.3625   -0.1042    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  3  1  0
  6  2  1  0
  7  1  1  0
  8  3  1  0
  9 10  1  0
 10  7  2  0
 11  6  2  0
 12  6  1  0
 13 12  2  0
 14 11  1  0
 15  5  2  0
 16 13  1  0
 17 11  1  0
 18 12  1  0
 19 16  1  0
 20  8  1  0
 21 10  1  0
 22 23  1  0
 23 26  1  0
 24 21  1  0
 25 20  1  0
 26 24  1  0
  4  8  2  0
  5  9  1  0
 14 16  2  0
M  END

><pIC50 value against TTDC00088>
6.60205999132796

><pIC50 value against TTDC00165>
5.61978875828839

$$$$

          11280715432D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    2.5750    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1417    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -2.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1417   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5750    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2875   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -3.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    0.2833    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8625   -1.3667    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2833   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250    0.2875    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 12  2  0     0  0
  6  5  1  0     0  0
  7 10  2  0     0  0
  8 15  2  0     0  0
  9  1  2  0     0  0
 10 14  1  0     0  0
 11  3  1  0     0  0
 12 21  1  0     0  0
 13  4  2  0     0  0
 14 11  1  0     0  0
 15  9  1  0     0  0
 16 25  1  0     0  0
 17  9  1  0     0  0
 18 17  2  0     0  0
 19  4  1  0     0  0
 20  7  1  0     0  0
 21 14  2  0     0  0
 22 13  1  0     0  0
 23  6  1  0     0  0
 24  6  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27 19  1  0     0  0
 28 19  1  0     0  0
 29 22  1  0     0  0
 13 18  1  0     0  0
  3  8  1  0     0  0
  7  5  1  0     0  0
 26 16  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.85078088734462

><pIC50 value against TTDC00165>
8.15490195998574

$$$$

          05270816392D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    9.5526   -1.4442    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0049    1.3674    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0036    0.5388    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7174    0.1255    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4376    0.5394    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4344    1.3714    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7154    1.7807    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1477    1.7880    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8649    1.3786    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8690    0.5526    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5782    1.7951    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2956    1.3856    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5994    1.1171    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0436    1.7281    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1899    0.3998    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3842    0.5668    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8387   -0.0466    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0976   -0.8273    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9071   -0.9911    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4492   -0.3764    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7365   -1.3695    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4087   -2.1247    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0257   -2.6698    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7346   -2.2514    0.0000 S   0  0  3  0  0  0           0  0  0
    9.7278   -3.0744    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5584   -2.2484    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2877    0.1270    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5755    0.5445    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8600    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8584   -0.6936    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5782   -1.1074    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2906   -0.6938    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 18  1  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
  9 11  1  0     0  0
  3  4  1  0     0  0
 11 12  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24  1  1  0     0  0
 12 16  1  0     0  0
 24 25  2  0     0  0
  6  7  2  0     0  0
 24 26  2  0     0  0
  7  2  1  0     0  0
  3 27  1  0     0  0
 15 13  1  0     0  0
 27 28  2  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
 14 12  2  0     0  0
 29 30  2  0     0  0
  2  3  2  0     0  0
 30 31  1  0     0  0
  6  8  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.85387196432176

><pIC50 value against TTDC00165>
5.65757731917779

$$$$

          11280715472D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.2875    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000    1.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5667    1.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    1.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0000    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542    2.6083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2917    3.0208    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4292    2.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4292    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917    0.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4292    1.3625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1333    3.8458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    3.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    4.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  8  2  0     0  0
 10 15  2  0     0  0
 11 14  1  0     0  0
 12 13  1  0     0  0
 13  7  1  0     0  0
 14 20  2  0     0  0
 15  5  1  0     0  0
 16  2  1  0     0  0
 17  6  2  0     0  0
 18 25  1  0     0  0
 19 12  2  0     0  0
 20 21  1  0     0  0
 21 13  2  0     0  0
 22 11  1  0     0  0
 23 11  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 26 16  1  0     0  0
 27 16  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 10  4  1  0     0  0
  6  9  1  0     0  0
 29 28  1  0     0  0
 19 14  1  0     0  0
 24 18  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.60205999132796

><pIC50 value against TTDC00165>
7.82390874094432

$$$$

          11280715332D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    6.4375   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -5.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1667   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -5.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7417   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -3.3292    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2042   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1917   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  6  2  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12 11  1  0     0  0
 13 15  1  0     0  0
 14  3  2  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17 16  2  0     0  0
 18 12  2  0     0  0
 19 12  1  0     0  0
 20  7  2  0     0  0
 21  9  1  0     0  0
 22 20  1  0     0  0
  5  8  1  0     0  0
  6  7  1  0     0  0
 17 13  1  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.04575749056067

><pIC50 value against TTDC00165>
7.17392519729917

$$$$

          11280715062D 1   1.00000     0.00000     0

 27 32  0     0  0            999 V2000
    0.6917    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    1.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3292   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -2.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9750   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    0.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0750   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    1.1708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4000    0.9958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6458   -2.0542    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.0917    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  7  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 19  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19 13  2  0     0  0
 20 12  1  0     0  0
 21  5  2  0     0  0
 22  4  2  0     0  0
 23 17  2  0     0  0
 24 25  1  0     0  0
 25 20  2  0     0  0
 26 24  1  0     0  0
 27 14  1  0     0  0
  5  6  1  0     0  0
 11  8  1  0     0  0
  9 10  2  0     0  0
 18 24  2  0     0  0
 19 23  1  0     0  0
 16 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.1249387366083

><pIC50 value against TTDC00165>
7.88605664769316

$$$$

  SciTegic01161211233D

 32 35  0  0  0  0            999 V2000
    8.9081   -5.9892    0.0000 C   0  0
    9.3787   -6.6668    0.0000 N   0  0
    9.4072   -5.3323    0.0000 C   0  0
   10.1862   -5.6038    0.0000 N   0  0
   10.1683   -6.4273    0.0000 C   0  0
   10.8714   -6.8527    0.0000 C   0  0
   10.9031   -5.2073    0.0000 C   0  0
    8.9875   -4.6125    0.0000 C   0  0
    9.4040   -3.8896    0.0000 C   0  0
    8.9850   -3.1703    0.0000 C   0  0
    8.1509   -3.1734    0.0000 N   0  0
    7.7376   -3.9018    0.0000 C   0  0
    8.1590   -4.6181    0.0000 N   0  0
    6.9126   -3.9082    0.0000 N   0  0
    6.5057   -4.6259    0.0000 C   0  0
    5.6805   -4.6280    0.0000 C   0  0
    5.2736   -5.3448    0.0000 C   0  0
    5.6917   -6.0570    0.0000 C   0  0
    6.5210   -6.0479    0.0000 C   0  0
    6.9241   -5.3306    0.0000 C   0  0
    5.2858   -6.7752    0.0000 S   0  0
    4.8667   -7.4875    0.0000 C   0  0
    6.0004   -7.1874    0.0000 O   0  0
    4.5718   -6.3618    0.0000 O   0  0
   11.6098   -5.6329    0.0000 C   0  0
   10.9183   -4.3825    0.0000 C   0  0
    4.0417   -7.4807    0.0000 C   0  0
    3.6378   -6.7619    0.0000 C   0  0
    2.8136   -6.7547    0.0000 C   0  0
    2.3944   -7.4663    0.0000 C   0  0
    2.8054   -8.1865    0.0000 C   0  0
    3.6282   -8.1901    0.0000 C   0  0
  3  1  2  0
 15 16  2  0
  3  8  1  0
 16 17  1  0
  1  2  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 18 21  1  0
  4  5  1  0
 21 22  1  0
 10 11  2  0
 21 23  2  0
  2  5  2  0
 21 24  2  0
 11 12  1  0
  7 25  1  0
  5  6  1  0
  7 26  1  0
 12 13  2  0
 22 27  1  0
 13  8  1  0
 27 28  2  0
  4  3  1  0
 28 29  1  0
 12 14  1  0
 29 30  2  0
  7  4  1  0
 30 31  1  0
 14 15  1  0
 31 32  2  0
 32 27  1  0
M  END

><pIC50 value against TTDC00088>
7.72124639904717

><pIC50 value against TTDC00165>
5.82390874094432

$$$$

          11280714572D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    4.6750   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -5.8375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7750   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2625   -7.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0167   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -4.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7042   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0250   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5292   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7792   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0125   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -7.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  1  2  0     0  0
  8  9  2  0     0  0
  9  7  1  0     0  0
 10 14  1  0     0  0
 11  3  2  0     0  0
 12 26  1  0     0  0
 13 24  1  0     0  0
 14 21  1  0     0  0
 15  6  1  0     0  0
 16  5  2  0     0  0
 17 10  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 30  1  0     0  0
 21 31  2  0     0  0
 22 15  1  0     0  0
 23 15  1  0     0  0
 24 18  1  0     0  0
 25 17  1  0     0  0
 26 23  1  0     0  0
 27 22  1  0     0  0
 28  7  1  0     0  0
 29  8  1  0     0  0
 30 19  2  0     0  0
 31 19  1  0     0  0
 32 12  1  0     0  0
 33 13  1  0     0  0
  4  3  1  0     0  0
  8  6  1  0     0  0
 27 12  1  0     0  0
 20 14  2  0     0  0
 25 13  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.52578373592374

><pIC50 value against TTDC00165>
5.71669877129645

$$$$

  SciTegic01161211232D

 28 31  0  0  0  0            999 V2000
    0.3925    0.1712    0.0000 C   0  0
    1.1816   -0.0877    0.0000 N   0  0
    0.3925    0.9979    0.0000 C   0  0
    1.6659    0.5762    0.0000 N   0  0
   -0.3215   -0.2422    0.0000 N   0  0
   -0.3215    1.4112    0.0000 C   0  0
    1.4405   -0.8685    0.0000 C   0  0
    1.1816    1.2484    0.0000 C   0  0
   -1.0354    0.9895    0.0000 N   0  0
   -1.0354    0.1712    0.0000 C   0  0
    2.2463   -1.0397    0.0000 C   0  0
    0.8810   -1.4823    0.0000 C   0  0
    1.1399   -2.2714    0.0000 C   0  0
    2.5052   -1.8205    0.0000 C   0  0
   -0.3215    2.2379    0.0000 O   0  0
    1.9457   -2.4426    0.0000 C   0  0
   -1.7494   -0.2422    0.0000 C   0  0
   -3.8913    0.1586    0.0000 N   0  0
    0.0794   -1.3069    0.0000 Cl  0  0
    2.7975   -0.4176    0.0000 Cl  0  0
    2.2088   -3.2234    0.0000 Cl  0  0
    1.4405    2.0375    0.0000 C   0  0
   -2.4676    0.1712    0.0000 C   0  0
   -3.1774   -0.2505    0.0000 C   0  0
   -3.8913    0.9895    0.0000 C   0  0
   -2.4634    0.9895    0.0000 C   0  0
    2.2463    2.2004    0.0000 C   0  0
   -3.1774    1.4029    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  1  1  0
  6  3  1  0
  7  2  1  0
  8  3  1  0
  9 10  1  0
 10  5  2  0
 11  7  2  0
 12  7  1  0
 13 12  2  0
 14 11  1  0
 15  6  2  0
 16 13  1  0
 17 10  1  0
 18 24  2  0
 19 12  1  0
 20 11  1  0
 21 16  1  0
 22  8  1  0
 23 17  1  0
 24 23  1  0
 25 28  2  0
 26 23  2  0
 27 22  1  0
 28 26  1  0
  4  8  2  0
  6  9  1  0
 14 16  2  0
 18 25  1  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
5.88605664769316

$$$$

          11280715452D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    1.7667   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -2.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5000   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -2.1125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2208   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    0.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0750    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625    1.0208    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2125   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7958    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6500    0.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5375    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9375    1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0750   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5000    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2208    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9208    0.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6375   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250    0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9333   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7958    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5000    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2208    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12 13  1  0     0  0
 13 16  1  0     0  0
 14  6  1  0     0  0
 15 12  1  0     0  0
 16 10  1  0     0  0
 17  3  2  0     0  0
 18 10  2  0     0  0
 19 12  2  0     0  0
 20 15  1  0     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23 20  2  0     0  0
 24  7  2  0     0  0
 25 28  1  0     0  0
 26 23  1  0     0  0
 27 21  1  0     0  0
 28 22  2  0     0  0
 29  9  1  0     0  0
 30 25  1  0     0  0
 31 24  1  0     0  0
 32 15  2  0     0  0
 33 32  1  0     0  0
 34 33  2  0     0  0
 35 30  1  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 27 25  2  0     0  0
 31 29  2  0     0  0
 23 34  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
8.15490195998574

$$$$

          05270816392D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   14.2116  -23.6709    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6578  -20.8544    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6565  -21.6844    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3716  -22.0986    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0929  -21.6839    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0897  -20.8505    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3696  -20.4405    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8043  -20.4332    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5229  -20.8434    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5270  -21.6708    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2373  -20.4261    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9559  -20.8362    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2619  -21.1052    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7052  -20.4931    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8518  -21.8238    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0447  -21.6564    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4983  -22.2709    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7576  -23.0530    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5685  -23.2171    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1115  -22.6013    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3941  -23.5961    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0658  -24.3526    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6838  -24.8986    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3939  -24.4796    0.0000 S   0  0  3  0  0  0           0  0  0
   14.3872  -25.3039    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2191  -24.4766    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9409  -20.4414    0.0000 Cl  0  0  0  0  0  0           0  0  0
 15 13  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
  2  3  2  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 18  1  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
  9 11  1  0     0  0
  3  4  1  0     0  0
 11 12  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24  1  1  0     0  0
 12 16  1  0     0  0
 24 25  2  0     0  0
  6  7  2  0     0  0
 24 26  2  0     0  0
  7  2  1  0     0  0
  2 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
5.97881070093006

$$$$

          11280715322D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    2.1542   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -5.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8417   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1292   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -2.5375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8000   -1.8792    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2958   -2.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7958   -0.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5917   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4833   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9750   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2958    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14 22  1  0     0  0
 15  6  1  0     0  0
 16  3  2  0     0  0
 17 10  2  0     0  0
 18 12  1  0     0  0
 19 12  1  0     0  0
 20 15  2  0     0  0
 21 15  1  0     0  0
 22 19  1  0     0  0
 23 18  1  0     0  0
 24  7  2  0     0  0
 25 26  1  0     0  0
 26 21  2  0     0  0
 27 20  1  0     0  0
 28  9  1  0     0  0
 29 25  1  0     0  0
 30 14  1  0     0  0
 31 24  1  0     0  0
 32 29  1  0     0  0
  4  8  1  0     0  0
  5  7  1  0     0  0
 27 25  2  0     0  0
 28 31  2  0     0  0
 14 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.92081875395237

><pIC50 value against TTDC00165>
8.04575749056067

$$$$

          11280715442D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    2.4792   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -2.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -2.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4917   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5208    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.8000    2.8208    0.0000 O   0  0  0  0  0  0           0  0  0
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  2  1  1  0     0  0
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 20  6  1  0     0  0
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 22  3  2  0     0  0
 23 11  2  0     0  0
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 25 20  2  0     0  0
 26 20  1  0     0  0
 27 10  1  0     0  0
 28  7  2  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 31 32  1  0     0  0
 32 26  2  0     0  0
 33 25  1  0     0  0
 34  9  1  0     0  0
 35 31  1  0     0  0
 36 28  1  0     0  0
 37 27  1  0     0  0
 38 29  1  0     0  0
 39 30  1  0     0  0
 40 35  1  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 33 31  2  0     0  0
 36 34  2  0     0  0
 15 10  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00165>
8.15490195998574

$$$$

          11280715322D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    6.2000   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -5.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9292   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -5.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9292   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -3.3167    0.0000 S   0  0  0  0  0  0           0  0  0
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    3.5042   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8750   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.5042   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5250   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
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 10  6  2  0     0  0
 11  9  1  0     0  0
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 13 12  1  0     0  0
 14  9  2  0     0  0
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 17  4  2  0     0  0
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  5  7  1  0     0  0
  6  8  1  0     0  0
 16 15  2  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.88605664769316

><pIC50 value against TTDC00165>
7.27572413039921

$$$$

          11280715082D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    1.4167   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.0083   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.8500   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.1292   -1.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
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    3.6292   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4375   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250    0.5708    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7042   -1.9042    0.0000 F   0  0  0  0  0  0           0  0  0
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   -2.1583   -1.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8417    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
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 10 11  1  0     0  0
 11  1  2  0     0  0
 12  8  2  0     0  0
 13  7  2  0     0  0
 14  6  1  0     0  0
 15  4  1  0     0  0
 16  2  2  0     0  0
 17 13  1  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20  5  1  0     0  0
 21 17  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
  8  4  1  0     0  0
  9 12  1  0     0  0
 17 14  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.44369749923271

><pIC50 value against TTDC00165>
6.16115090926274

$$$$

  Mrv0541 04051115152D          

 28 31  0  0  0  0            999 V2000
    1.2851    0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4134    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284    1.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 18 23  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 28  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
6.48945498979339

><pIC50 value against TTDC00165>
5.29645070176177

$$$$

          05270816392D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    8.3573  -23.9666    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8067  -21.1526    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8054  -21.9819    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5198  -22.3957    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2406  -21.9814    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2374  -21.1487    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5179  -20.7391    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.6692  -21.1416    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.1009  -21.1345    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4058  -21.4032    0.0000 N   0  0  0  0  0  0           0  0  0
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    9.1897  -21.9539    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6438  -22.5678    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.2555  -22.8979    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.8300  -25.1932    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5395  -24.7745    0.0000 S   0  0  3  0  0  0           0  0  0
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    9.3639  -24.7715    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0890  -22.3942    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3708  -22.8014    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4990  -23.1120    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6780  -21.6769    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 18  1  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
  9 11  1  0     0  0
  3  4  1  0     0  0
 11 12  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24  1  1  0     0  0
 12 16  1  0     0  0
 24 25  2  0     0  0
  6  7  2  0     0  0
 24 26  2  0     0  0
  7  2  1  0     0  0
  3 27  1  0     0  0
 15 13  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 27 29  2  0     0  0
 14 12  2  0     0  0
 27 30  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.65757731917779

><pIC50 value against TTDC00165>
5.85387196432176

$$$$

  SciTegic01181116592D

 29 32  0  0  0  0            999 V2000
   -4.2306   -6.9916    0.0000 N   0  0
   -4.2318   -7.8190    0.0000 C   0  0
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   -2.8005   -7.8185    0.0000 C   0  0
   -2.8034   -6.9880    0.0000 C   0  0
   -3.5187   -6.5789    0.0000 C   0  0
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   -4.9696  -13.1788    0.0000 N   0  0
   -4.2515  -12.7709    0.0000 C   0  0
   -4.2440  -11.9433    0.0000 C   0  0
   -2.6154   -9.5999    0.0000 C   0  0
   -3.3998   -9.3443    0.0000 C   0  0
   -2.4444  -10.4070    0.0000 C   0  0
   -1.1678   -7.0836    0.0000 Cl  0  0
   -6.4017  -13.1657    0.0000 C   0  0
  1  2  2  0
  2  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
 13 18  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 20  1  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  9 10  2  0
 10 11  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 16 19  1  0
 11 12  1  0
  9 25  1  0
 12  8  2  0
 25 26  1  0
  6  1  1  0
 25 27  1  0
  7 13  1  0
 12 28  1  0
 13 14  2  0
 21 29  1  1
M  END

><pIC50 value against TTDC00088>
5.71242219092129

><pIC50 value against TTDC00165>
7.88605664769316

$$$$

          11280715552D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -1.1341  -12.6934    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8484  -12.2736    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5611  -12.6820    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5660  -13.5073    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8520  -13.9226    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1331  -13.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4238  -12.2770    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2922  -12.6868    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2920  -13.5136    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0072  -13.9233    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7211  -13.5081    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7153  -12.6788    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9996  -12.2728    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4267  -12.2611    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4376  -13.9169    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4418  -14.7419    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500  -13.5008    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7273  -15.1559    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7311  -15.9801    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4482  -16.3898    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1629  -15.9692    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1556  -15.1464    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8665  -14.7278    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5845  -15.1343    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  5  6  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  1  2  1  0     0  0
 12 14  1  0     0  0
  1  7  1  0     0  0
 11 15  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 15 17  2  0     0  0
  1  6  1  0     0  0
 16 18  2  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  3  4  1  0     0  0
 21 22  2  0     0  0
 22 16  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.20300960945431

><pIC50 value against TTDC00165>
6.31785492362617

$$$$

  SciTegic01161211232D

 33 36  0  0  0  0            999 V2000
    1.2275    0.1336    0.0000 C   0  0
    2.0084   -0.1169    0.0000 N   0  0
    1.2275    0.9603    0.0000 C   0  0
    2.4927    0.5469    0.0000 N   0  0
    0.5136   -0.2798    0.0000 N   0  0
    0.5136    1.3736    0.0000 C   0  0
    2.2589   -0.9061    0.0000 C   0  0
    2.0084    1.2233    0.0000 C   0  0
   -0.2087    0.9603    0.0000 N   0  0
   -4.4968    0.1211    0.0000 S   0  0
   -0.2087    0.1336    0.0000 C   0  0
    3.0731   -1.0689    0.0000 C   0  0
    1.7160   -1.5198    0.0000 C   0  0
   -3.7786   -0.2923    0.0000 N   0  0
    3.3319   -1.8455    0.0000 C   0  0
    1.9666   -2.3048    0.0000 C   0  0
   -5.2191   -0.3006    0.0000 O   0  0
   -4.4968    0.9478    0.0000 O   0  0
    0.5136    2.2004    0.0000 O   0  0
    2.7808   -2.4718    0.0000 C   0  0
   -0.9269   -0.2798    0.0000 C   0  0
   -3.0646    0.1336    0.0000 C   0  0
   -1.6409    0.1336    0.0000 C   0  0
    0.9061   -1.3445    0.0000 Cl  0  0
    3.6200   -0.4551    0.0000 Cl  0  0
   -2.3507   -0.2798    0.0000 C   0  0
   -5.2191    0.5344    0.0000 C   0  0
    3.0355   -3.2609    0.0000 Cl  0  0
    2.2589    1.9999    0.0000 C   0  0
   -2.3507    1.3653    0.0000 C   0  0
   -3.0688    0.9603    0.0000 C   0  0
   -1.6367    0.9603    0.0000 C   0  0
    3.0814    2.1670    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  1  1  0
  6  3  1  0
  7  2  1  0
  8  3  1  0
  9 11  1  0
 10 14  1  0
 11  5  2  0
 12  7  2  0
 13  7  1  0
 14 22  1  0
 15 12  1  0
 16 13  2  0
 17 10  2  0
 18 10  2  0
 19  6  2  0
 20 16  1  0
 21 11  1  0
 22 26  2  0
 23 21  1  0
 24 13  1  0
 25 12  1  0
 26 23  1  0
 27 10  1  0
 28 20  1  0
 29  8  1  0
 30 32  1  0
 31 30  2  0
 32 23  2  0
 33 29  1  0
  4  8  2  0
  6  9  1  0
 15 20  2  0
 22 31  1  0
M  END

><pIC50 value against TTDC00088>
6.58502665202918

><pIC50 value against TTDC00165>
6.79588001734407

$$$$

          11280715252D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
    1.1542   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250    0.1750    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8625   -1.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3917   -0.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1500    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8000    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167    0.1583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4792   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    0.9708    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.1750    0.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3917    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0250   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  7  2  0     0  0
  7 15  1  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  8  1  0     0  0
 13  5  1  0     0  0
 14 11  2  0     0  0
 15 13  1  0     0  0
 16 12  1  0     0  0
 17 11  1  0     0  0
 18 16  1  0     0  0
  5  9  2  0     0  0
 12 10  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00165>
5.64781748188864

$$$$

          11280715472D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -0.8500   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -0.8500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5625   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -0.4375    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8500   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0792    1.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8500    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1333    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -0.0250    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.8708    0.2750    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6875   -1.1542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5792    2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -5.3792    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.3000   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
  7 13  1  0     0  0
  8  1  1  0     0  0
  9  3  2  0     0  0
 10 14  2  0     0  0
 11 12  2  0     0  0
 12 10  1  0     0  0
 13 20  2  0     0  0
 14 16  1  0     0  0
 15  4  1  0     0  0
 16  8  1  0     0  0
 17  5  1  0     0  0
 18  5  1  0     0  0
 19  5  1  0     0  0
 20 22  1  0     0  0
 21 15  1  0     0  0
 22 16  2  0     0  0
 23 27  1  0     0  0
 24 23  1  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
  6  4  2  0     0  0
 13 10  1  0     0  0
 11  7  1  0     0  0
 28 23  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.13667713987954

><pIC50 value against TTDC00165>
6.58502665202918

$$$$

          11280715432D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    0.7375    1.2333    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0458    0.1583    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0458    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9000    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500    0.5583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9000    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6125   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -1.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2750   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292   -1.5792    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6125   -1.0917    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.1875    1.3958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.2792   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3333    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6125    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3333    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -0.8667    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 10  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10 11  2  0     0  0
 11  3  1  0     0  0
 12 14  1  0     0  0
 13  5  1  0     0  0
 14 18  2  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17  7  2  0     0  0
 18 19  1  0     0  0
 19 13  1  0     0  0
 20 12  2  0     0  0
 21 12  1  0     0  0
 22 16  1  0     0  0
 23 15  1  0     0  0
 24 25  2  0     0  0
 25 29  1  0     0  0
 26 28  2  0     0  0
 27 15  2  0     0  0
 28 16  1  0     0  0
 29 19  2  0     0  0
  9  2  1  0     0  0
  4  8  2  0     0  0
 24 14  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.5654310959658

><pIC50 value against TTDC00165>
5.40340290437354

$$$$

          11280715452D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -1.6708    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583    1.8708    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0083    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    1.8625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3375    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9500   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125    2.4875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6708   -1.8750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2333   -1.8750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1958    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -0.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1917   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 20  1  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 16  1  0     0  0
 14 15  1  0     0  0
 15 12  2  0     0  0
 16 23  2  0     0  0
 17 22  1  0     0  0
 18  6  1  0     0  0
 19 11  1  0     0  0
 20 18  2  0     0  0
 21 13  1  0     0  0
 22 19  2  0     0  0
 23 19  1  0     0  0
 24 21  1  0     0  0
 25 21  1  0     0  0
 26 24  1  0     0  0
  2  4  1  0     0  0
  8 10  2  0     0  0
  9 14  2  0     0  0
 17 13  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.82390874094432

><pIC50 value against TTDC00165>
6.50863830616573

$$$$

          11280715452D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    1.7667   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -2.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5000   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2208   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    0.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0750    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625    0.9708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2125   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6500    0.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5375    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7958    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375    1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0750   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1292   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7958    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2208    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2208    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5000    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9375    2.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2250    0.5958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9333   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 14  6  1  0     0  0
 15 10  1  0     0  0
 16  3  2  0     0  0
 17 12  1  0     0  0
 18 10  2  0     0  0
 19 12  2  0     0  0
 20 14  1  0     0  0
 21 14  2  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24  7  2  0     0  0
 25 27  1  0     0  0
 26 29  2  0     0  0
 27 23  2  0     0  0
 28 22  1  0     0  0
 29 21  1  0     0  0
 30 20  2  0     0  0
 31  9  1  0     0  0
 32 25  1  0     0  0
 33 26  1  0     0  0
 34 24  1  0     0  0
 35 33  1  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 30 26  1  0     0  0
 34 31  2  0     0  0
 28 25  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.04575749056067

><pIC50 value against TTDC00165>
8.30102999566398

$$$$

  CDK    9/16/09,9:52

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.4021  -16.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6747  -16.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6534  -17.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3606  -18.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0889  -17.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1042  -16.8836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953  -18.1364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790  -18.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282  -18.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837  -17.7165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157  -18.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094  -19.0401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206  -18.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978  -18.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192  -19.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0564  -19.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0399  -20.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7468  -20.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4717  -20.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847  -19.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7317  -21.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  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  9  2  0  0  0  0 
  1  2  2  0  0  0  0 
 11 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 13 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  8 16  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  3  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20  8  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 21  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.85387196432176

><pIC50 value against TTDC00165>
6.49485002168009

$$$$

          05270816392D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   14.4933   -1.1790    0.0000 N   0  0  3  0  0  0           0  0  0
   10.9425    1.6350    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9413    0.8057    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6557    0.3919    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3765    0.8063    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3733    1.6390    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6537    2.0486    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0872    2.0559    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8051    1.6461    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8092    0.8194    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5190    2.0630    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2370    1.6532    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5419    1.3845    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9856    1.9960    0.0000 N   0  0  0  0  0  0           0  0  0
   16.1321    0.6665    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3257    0.8337    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7797    0.2198    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0388   -0.5617    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8491   -0.7256    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3916   -0.1103    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6766   -1.1043    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3485   -1.8601    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9660   -2.4057    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6755   -1.9870    0.0000 S   0  0  3  0  0  0           0  0  0
   14.6687   -2.8107    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5000   -1.9840    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6543   -0.4347    0.0000 C   0  0  0  0  0  0           0  0  0
 15 13  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
  2  3  2  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 18  1  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
  9 11  1  0     0  0
  3  4  1  0     0  0
 11 12  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24  1  1  0     0  0
 12 16  1  0     0  0
 24 25  2  0     0  0
  6  7  2  0     0  0
 24 26  2  0     0  0
  7  2  1  0     0  0
  4 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
5.39794000867204

$$$$

          11280715322D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    2.6000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3250   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6125   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -0.1792    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5792   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13  3  2  0     0  0
 14 12  2  0     0  0
 15 11  1  0     0  0
 16 11  2  0     0  0
 17  7  2  0     0  0
 18 21  2  0     0  0
 19 18  1  0     0  0
 20 15  2  0     0  0
 21 16  1  0     0  0
 22  9  1  0     0  0
 23 17  1  0     0  0
 24 12  1  0     0  0
 25 19  1  0     0  0
  8  4  1  0     0  0
  7  5  1  0     0  0
 18 20  1  0     0  0
 23 22  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.92081875395237

><pIC50 value against TTDC00165>
6.46852108295774

$$$$

          11280715162D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    1.1125    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917    1.0958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3208    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    1.0958    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1125    2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875    1.1000    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3208    2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0333    1.0958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3917    2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000    1.5208    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6875    0.2750    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4000    0.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8250    2.7583    0.0000 Br  0  0  0  0  0  0           0  0  0
   -1.0333    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4625   -2.2042    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.8958   -2.2042    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1750   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7500   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2542    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6083   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6 23  1  0     0  0
  7  9  1  0     0  0
  8  3  1  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12  6  1  0     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15  8  1  0     0  0
 16 20  1  0     0  0
 17 21  1  0     0  0
 18 19  1  0     0  0
 19 17  1  0     0  0
 20 26  2  0     0  0
 21 16  1  0     0  0
 22  4  1  0     0  0
 23 29  1  0     0  0
 24 15  1  0     0  0
 25 15  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 17  1  0     0  0
 29 22  1  0     0  0
 30 10  2  0     0  0
 31 10  1  0     0  0
 32 18  1  0     0  0
 33 18  1  0     0  0
 34 31  2  0     0  0
 35 30  1  0     0  0
 36 34  1  0     0  0
  3  7  2  0     0  0
 35 36  2  0     0  0
 27 20  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.69897000433602

><pIC50 value against TTDC00165>
8

$$$$

          11280715542D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   11.8527    2.7772    0.0000 C   0  0  3  0  0  0           0  0  0
   11.1384    3.1971    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4257    2.7886    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4208    1.9634    0.0000 N   0  0  3  0  0  0           0  0  0
   11.1348    1.5481    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8536    1.9582    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7046    1.5542    0.0000 S   0  0  3  0  0  0           0  0  0
    8.9869    1.1499    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1115    0.8366    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2964    2.2711    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2769    1.5700    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5671    3.1895    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2830    2.7797    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2828    1.9530    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9979    1.5433    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7117    1.9585    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7060    2.7877    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9903    3.1936    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4174    3.2054    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4283    1.5496    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4325    0.7248    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1406    1.9658    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7179    0.3108    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7218   -0.5135    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4389   -0.9230    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1535   -0.5026    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1461    0.3203    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8571    0.7388    0.0000 O   0  0  0  0  0  0           0  0  0
   17.5749    0.3324    0.0000 C   0  0  0  0  0  0           0  0  0
  4  7  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
  1  6  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  7  9  2  0     0  0
 17 19  1  0     0  0
  2  3  1  0     0  0
 16 20  1  0     0  0
  7 10  2  0     0  0
 20 21  1  0     0  0
  3  4  1  0     0  0
 20 22  2  0     0  0
  8 11  1  0     0  0
 21 23  2  0     0  0
  4  5  1  0     0  0
 23 24  1  0     0  0
  1 12  1  0     0  0
 24 25  2  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 27 21  1  0     0  0
  1  2  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.29242982390206

><pIC50 value against TTDC00165>
7.79588001734407

$$$$

          11280715452D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
   -1.3333    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    1.9583    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6708    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    1.9458    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0000    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6125   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750    2.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1042   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1417    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11 10  1  0     0  0
 12 22  1  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15 13  2  0     0  0
 16 18  1  0     0  0
 17 19  2  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20  6  1  0     0  0
 21 17  1  0     0  0
 22 20  2  0     0  0
 23 16  1  0     0  0
 24 17  1  0     0  0
  2  4  1  0     0  0
  8 12  2  0     0  0
  9 14  2  0     0  0
 16 21  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.52287874528034

><pIC50 value against TTDC00165>
5.80134291304558

$$$$

          11280715022D 1   1.00000     0.00000     0

 26 31  0     0  0            999 V2000
    1.4292   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    2.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0167    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -1.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8167   -1.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1292   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    1.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3917    1.9458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2875   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333   -1.0125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1542    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  3  2  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12 10  1  0     0  0
 13  8  1  0     0  0
 14  9  1  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17 13  1  0     0  0
 18  5  2  0     0  0
 19  6  2  0     0  0
 20 16  2  0     0  0
 21 17  2  0     0  0
 22 20  1  0     0  0
 23 14  1  0     0  0
 24 15  1  0     0  0
 25 23  2  0     0  0
 26 24  2  0     0  0
 12 13  2  0     0  0
  4  9  1  0     0  0
 15 14  2  0     0  0
 20 21  1  0     0  0
  7  5  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.55595520408192

><pIC50 value against TTDC00165>
7.14266750356873

$$$$

          11280715332D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    2.6000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3250   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6125   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1000    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    0.0958    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0417   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9500    0.9333    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4542   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3500   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -0.1792    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0958    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6625    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 12 17  1  0     0  0
 13  6  1  0     0  0
 14 26  1  0     0  0
 15  3  2  0     0  0
 16 22  2  0     0  0
 17 11  1  0     0  0
 18 16  1  0     0  0
 19 11  2  0     0  0
 20 13  1  0     0  0
 21 13  2  0     0  0
 22 21  1  0     0  0
 23 20  2  0     0  0
 24 12  1  0     0  0
 25 12  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28  7  2  0     0  0
 29  9  1  0     0  0
 30 14  1  0     0  0
 31 28  1  0     0  0
 32 18  1  0     0  0
 33 18  1  0     0  0
  8  4  1  0     0  0
  7  5  1  0     0  0
 23 16  1  0     0  0
 31 29  2  0     0  0
 14 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.53760200210104

><pIC50 value against TTDC00165>
7.25963731050576

$$$$

          11280715452D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    1.8542   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -2.2167    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7083    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9875    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7083    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    0.5083    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2833    0.9083    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.4125    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625    0.5083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6167    0.3083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8500    1.7458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9875   -0.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1333    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958    2.1333    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1250    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8500    2.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3125    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8458   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  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  5  2  0     0  0
 11 15  1  0     0  0
 12 14  1  0     0  0
 13  9  2  0     0  0
 14 10  1  0     0  0
 15 19  1  0     0  0
 16  9  1  0     0  0
 17  6  1  0     0  0
 18 13  1  0     0  0
 19 12  1  0     0  0
 20  3  2  0     0  0
 21 12  2  0     0  0
 22 11  2  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25 27  1  0     0  0
 26 13  1  0     0  0
 27 16  2  0     0  0
 28  7  2  0     0  0
 29 30  1  0     0  0
 30 24  2  0     0  0
 31 23  1  0     0  0
 32 10  1  0     0  0
 33 25  1  0     0  0
 34 29  1  0     0  0
 35 28  1  0     0  0
 36 34  1  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 31 29  2  0     0  0
 35 32  2  0     0  0
 18 25  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
8

$$$$

          05270816392D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
   17.3365  -23.7174    0.0000 N   0  0  3  0  0  0           0  0  0
   13.7923  -20.9084    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7910  -21.7362    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2204  -20.9045    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5021  -20.4956    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9330  -20.4884    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6496  -20.8974    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6537  -21.7226    0.0000 O   0  0  0  0  0  0           0  0  0
   17.3621  -20.4812    0.0000 N   0  0  0  0  0  0           0  0  0
   18.0788  -20.8903    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3813  -21.1585    0.0000 N   0  0  0  0  0  0           0  0  0
   18.8261  -20.5481    0.0000 N   0  0  0  0  0  0           0  0  0
   18.9723  -21.8752    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1674  -21.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6224  -22.3211    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8811  -23.1011    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6897  -23.2647    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2313  -22.6506    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5212  -23.6428    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1938  -24.3972    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8102  -24.9418    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5184  -24.5238    0.0000 S   0  0  3  0  0  0           0  0  0
   17.5116  -25.3460    0.0000 O   0  0  0  0  0  0           0  0  0
   18.3413  -24.5208    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2235  -21.7357    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5032  -22.1470    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5003  -22.9746    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2169  -23.3918    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9380  -22.9754    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9374  -22.1492    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
 25  4  1  0     0  0
 15 16  2  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
  2  3  2  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
 16  1  1  0     0  0
  1 19  1  0     0  0
  7  9  1  0     0  0
  4  5  2  0     0  0
  9 10  1  0     0  0
 10 14  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22  1  1  0     0  0
  5  2  1  0     0  0
 22 23  2  0     0  0
  3 26  1  0     0  0
 22 24  2  0     0  0
 13 11  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
 12 10  2  0     0  0
 26 27  2  0     0  0
  4  6  1  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 30 25  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00165>
5.52287874528034

$$$$

  CDK    9/16/09,9:19

 18 20  0  0  0  0  0  0  0  0999 V2000
   -3.2502   -7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514   -8.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397   -8.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417   -7.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -7.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -8.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   -8.5540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -7.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -7.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888   -6.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -6.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -5.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -4.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965   -5.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -5.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -9.5382    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -6.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
 12 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4 18  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.74472749489669

><pIC50 value against TTDC00165>
5.52287874528034

$$$$

  CDK    9/16/09,10:4

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.6873  -21.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6861  -22.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003  -22.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3985  -21.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1132  -21.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1167  -22.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8351  -22.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5549  -22.5485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5515  -21.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283  -21.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2640  -21.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8374  -23.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8238  -20.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5354  -20.0605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2514  -20.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9630  -20.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6788  -20.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3898  -20.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3857  -19.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6647  -18.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9566  -19.2319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1058  -20.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734  -21.3138    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   14.0968  -18.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8134  -19.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 23  1  0  0  0  0 
  9 11  2  0  0  0  0 
 19 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.30102999566398

><pIC50 value against TTDC00165>
8

$$$$

  SciTegic01161211222D

 29 32  0  0  0  0            999 V2000
    0.5550    0.1210    0.0000 C   0  0
    1.3393   -0.1377    0.0000 N   0  0
    0.5550    0.9471    0.0000 C   0  0
    1.8192    0.5257    0.0000 N   0  0
   -0.1627   -0.2921    0.0000 N   0  0
   -0.1627    1.3644    0.0000 C   0  0
    1.6022   -0.9180    0.0000 C   0  0
    1.3393    1.2016    0.0000 C   0  0
   -0.8720    0.9471    0.0000 N   0  0
   -0.8720    0.1210    0.0000 C   0  0
    2.4033   -1.0807    0.0000 C   0  0
    1.0389   -1.5313    0.0000 C   0  0
    1.3018   -2.3199    0.0000 C   0  0
    2.6578   -1.8651    0.0000 C   0  0
   -0.1627    2.1863    0.0000 O   0  0
    2.1029   -2.4826    0.0000 C   0  0
   -1.5897   -0.2921    0.0000 C   0  0
    2.9540   -0.4631    0.0000 Cl  0  0
    0.2378   -1.3561    0.0000 Cl  0  0
   -2.3032    0.1210    0.0000 C   0  0
    2.3699   -3.2670    0.0000 Cl  0  0
   -3.7301    0.9471    0.0000 C   0  0
    1.6022    1.9860    0.0000 C   0  0
   -2.3032    0.9471    0.0000 C   0  0
   -3.0124   -0.3004    0.0000 C   0  0
   -3.7259    0.1084    0.0000 C   0  0
   -3.0124    1.3519    0.0000 C   0  0
   -4.4519    1.3519    0.0000 O   0  0
    2.4033    2.1487    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  1  1  0
  6  3  1  0
  7  2  1  0
  8  3  1  0
  9 10  1  0
 10  5  2  0
 11  7  2  0
 12  7  1  0
 13 12  2  0
 14 11  1  0
 15  6  2  0
 16 13  1  0
 17 10  1  0
 18 11  1  0
 19 12  1  0
 20 17  1  0
 21 16  1  0
 22 26  1  0
 23  8  1  0
 24 20  2  0
 25 20  1  0
 26 25  2  0
 27 24  1  0
 28 22  1  0
 29 23  1  0
  4  8  2  0
  6  9  1  0
 14 16  2  0
 27 22  2  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
5.69897000433602

$$$$

          11280715322D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    6.4917   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -5.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2250   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -5.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2250   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7917   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -3.3167    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2625   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4375   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2042   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5125   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  6  2  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  4  2  0     0  0
 15 10  2  0     0  0
 16 13  1  0     0  0
 17 12  2  0     0  0
 18 15  1  0     0  0
 19 12  1  0     0  0
 20  8  2  0     0  0
 21  9  1  0     0  0
 22 20  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
 18 16  2  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.95860731484177

><pIC50 value against TTDC00165>
6.82390874094432

$$$$

          11280715062D 1   1.00000     0.00000     0

 34 40  0     0  0            999 V2000
    0.6000    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375    3.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1667   -0.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8792    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125    1.8333    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9792    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -2.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4000    2.9208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4958    2.7500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3250   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -4.1292    0.0000 S   0  0  0  0  0  0           0  0  0
    2.7750   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9750    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 13  2  0     0  0
 19 26  1  0     0  0
 20  6  2  0     0  0
 21  5  2  0     0  0
 22 12  1  0     0  0
 23 32  1  0     0  0
 24 17  2  0     0  0
 25 22  1  0     0  0
 26 25  1  0     0  0
 27 11  1  0     0  0
 28 14  1  0     0  0
 29 19  1  0     0  0
 30 19  1  0     0  0
 31 27  2  0     0  0
 32 30  1  0     0  0
 33 29  1  0     0  0
 34 31  1  0     0  0
  6  7  1  0     0  0
 12  8  1  0     0  0
  9 10  2  0     0  0
 22 34  2  0     0  0
 24 18  1  0     0  0
 16 15  2  0     0  0
 33 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.74472749489669

><pIC50 value against TTDC00165>
7.61978875828839

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
    0.3925    0.1712    0.0000 C   0  0
    1.1816   -0.0877    0.0000 N   0  0
    0.3925    0.9979    0.0000 C   0  0
    1.6659    0.5762    0.0000 N   0  0
   -0.3215   -0.2422    0.0000 N   0  0
   -0.3215    1.4112    0.0000 C   0  0
    1.4405   -0.8685    0.0000 C   0  0
    1.1816    1.2484    0.0000 C   0  0
   -1.0354    0.1712    0.0000 C   0  0
   -1.0354    0.9895    0.0000 N   0  0
    2.2463   -1.0397    0.0000 C   0  0
    0.8810   -1.4823    0.0000 C   0  0
   -1.7494   -0.2422    0.0000 C   0  0
    1.1399   -2.2714    0.0000 C   0  0
    2.5052   -1.8205    0.0000 C   0  0
   -0.3215    2.2379    0.0000 O   0  0
    1.9457   -2.4426    0.0000 C   0  0
   -3.1774   -0.2505    0.0000 N   0  0
   -2.4676    0.1712    0.0000 C   0  0
    2.7975   -0.4176    0.0000 Cl  0  0
    0.0794   -1.3069    0.0000 Cl  0  0
    2.2088   -3.2234    0.0000 Cl  0  0
    1.4405    2.0375    0.0000 C   0  0
   -3.8913    0.1586    0.0000 C   0  0
   -2.4634    0.9895    0.0000 C   0  0
    2.2463    2.2004    0.0000 C   0  0
   -3.8913    0.9895    0.0000 C   0  0
   -3.1774    1.4029    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  1  1  0
  6  3  1  0
  7  2  1  0
  8  3  1  0
  9  5  2  0
 10  9  1  0
 11  7  2  0
 12  7  1  0
 13  9  1  0
 14 12  2  0
 15 11  1  0
 16  6  2  0
 17 14  1  0
 18 19  2  0
 19 13  1  0
 20 11  1  0
 21 12  1  0
 22 17  1  0
 23  8  1  0
 24 18  1  0
 25 19  1  0
 26 23  1  0
 27 28  1  0
 28 25  2  0
  4  8  2  0
  6 10  1  0
 15 17  2  0
 24 27  2  0
M  END

><pIC50 value against TTDC00088>
6.63827216398241

><pIC50 value against TTDC00165>
5.01322826573375

$$$$

          11280715432D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    2.6667    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500    1.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2375    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -1.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2375   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375    2.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    1.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500    2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -3.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792    0.5125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3750    2.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -1.1292    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.1958    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125    1.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -0.7500    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 13  2  0     0  0
  6  5  1  0     0  0
  7 10  2  0     0  0
  8 15  2  0     0  0
  9  1  2  0     0  0
 10 14  1  0     0  0
 11  3  1  0     0  0
 12  4  2  0     0  0
 13 21  1  0     0  0
 14 11  1  0     0  0
 15  9  1  0     0  0
 16 25  1  0     0  0
 17  4  1  0     0  0
 18  9  1  0     0  0
 19 18  2  0     0  0
 20  7  1  0     0  0
 21 14  2  0     0  0
 22 12  1  0     0  0
 23  6  1  0     0  0
 24  6  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27 17  1  0     0  0
 28 17  1  0     0  0
 29 28  1  0     0  0
 30 27  1  0     0  0
 12 19  1  0     0  0
  3  8  1  0     0  0
 29 30  1  0     0  0
  7  5  1  0     0  0
 26 16  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.95078197732982

><pIC50 value against TTDC00165>
9

$$$$

          11280715452D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
   -1.2000    1.6208    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6208    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    2.2375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0333    1.6208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2833    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6125   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9000   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -2.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5250   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6125   -2.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    0.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000    2.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000    2.5208    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  1  1  0     0  0
  6  5  2  0     0  0
  7  2  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11  4  2  0     0  0
 12 15  2  0     0  0
 13 11  1  0     0  0
 14  9  1  0     0  0
 15 18  1  0     0  0
 16 23  1  0     0  0
 17 21  2  0     0  0
 18 14  1  0     0  0
 19 12  1  0     0  0
 20 17  1  0     0  0
 21 24  1  0     0  0
 22  7  1  0     0  0
 23 22  2  0     0  0
 24 18  2  0     0  0
 25 11  1  0     0  0
 26 19  1  0     0  0
 27 20  1  0     0  0
 28 25  1  0     0  0
  2  6  1  0     0  0
 10 13  2  0     0  0
  9 16  2  0     0  0
 12 17  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7

><pIC50 value against TTDC00165>
5.80134291304558

$$$$

          11280714562D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    5.7167    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042    1.4458    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1292    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792    0.6625    0.0000 S   0  0  0  0  0  0           0  0  0
    6.4417   -1.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4417   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -2.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7250   -2.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8750   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125    2.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5875   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3000   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -2.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5792   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3000   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  8  2  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10 15  1  0     0  0
 11  9  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14  8  1  0     0  0
 15 14  2  0     0  0
 16 13  1  0     0  0
 17  4  1  0     0  0
 18 16  1  0     0  0
 19 20  2  0     0  0
 20 11  1  0     0  0
 21 19  1  0     0  0
 22 12  1  0     0  0
  3  2  2  0     0  0
 10  7  2  0     0  0
 16 21  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.95860731484177

><pIC50 value against TTDC00165>
6.43179827593301

$$$$

          11280715252D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    1.5042   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -1.3292    0.0000 S   0  0  0  0  0  0           0  0  0
    0.7375   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2167   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4917   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    1.0833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9125    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000    1.6208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -0.5292    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.1083   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5000    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -3.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9042    3.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  8  2  0     0  0
  8 15  1  0     0  0
  9  8  1  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  9  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15 13  1  0     0  0
 16  6  1  0     0  0
 17 12  1  0     0  0
 18 16  1  0     0  0
 19 16  1  0     0  0
 20 17  1  0     0  0
  5 10  2  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.30102999566398

><pIC50 value against TTDC00165>
5.97061622231479

$$$$

  SciTegic01161211232D

 31 34  0  0  0  0            999 V2000
    0.8625    0.1333    0.0000 C   0  0
    1.6500   -0.1292    0.0000 N   0  0
    0.8625    0.9583    0.0000 C   0  0
    2.1292    0.5333    0.0000 N   0  0
    0.1500   -0.2792    0.0000 N   0  0
    0.1500    1.3708    0.0000 C   0  0
    1.9042   -0.9042    0.0000 C   0  0
    1.6500    1.2083    0.0000 C   0  0
   -0.5625    0.9458    0.0000 N   0  0
   -0.5625    0.1333    0.0000 C   0  0
    2.7125   -1.0792    0.0000 C   0  0
    1.3500   -1.5167    0.0000 C   0  0
    1.6042   -2.3042    0.0000 C   0  0
    2.9667   -1.8542    0.0000 C   0  0
   -3.4125    0.1208    0.0000 C   0  0
    0.1500    2.1958    0.0000 O   0  0
    2.4125   -2.4792    0.0000 C   0  0
   -3.4208    0.9458    0.0000 C   0  0
   -2.7000   -0.2917    0.0000 C   0  0
   -1.2833   -0.2792    0.0000 C   0  0
   -1.9958    0.1333    0.0000 C   0  0
    3.2542   -0.4542    0.0000 Cl  0  0
    0.5500   -1.3417    0.0000 Cl  0  0
   -2.7000    1.3583    0.0000 C   0  0
   -1.9875    0.9458    0.0000 C   0  0
    2.6750   -3.2542    0.0000 Cl  0  0
    1.9042    1.9958    0.0000 C   0  0
   -4.1250   -0.2917    0.0000 O   0  0
   -4.1458    1.3583    0.0000 O   0  0
   -4.8458    0.1208    0.0000 C   0  0
    2.7125    2.1583    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  1  1  0
  6  3  1  0
  7  2  1  0
  8  3  1  0
  9 10  1  0
 10  5  2  0
 11  7  2  0
 12  7  1  0
 13 12  2  0
 14 11  1  0
 15 19  2  0
 16  6  2  0
 17 13  1  0
 18 24  2  0
 19 21  1  0
 20 10  1  0
 21 20  1  0
 22 11  1  0
 23 12  1  0
 24 25  1  0
 25 21  2  0
 26 17  1  0
 27  8  1  0
 28 15  1  0
 29 18  1  0
 30 28  1  0
 31 27  1  0
  4  8  2  0
  6  9  1  0
 14 17  2  0
 15 18  1  0
M  END

><pIC50 value against TTDC00088>
7.15490195998574

><pIC50 value against TTDC00165>
5.18045606445813

$$$$

  SciTegic01161211262D

 29 32  0  0  0  0            999 V2000
   -5.8647  -24.5701    0.0000 C   0  0
   -5.8678  -25.3975    0.0000 C   0  0
   -5.1559  -25.8120    0.0000 N   0  0
   -4.4358  -25.4002    0.0000 C   0  0
   -4.4371  -24.5693    0.0000 N   0  0
   -5.1541  -24.1590    0.0000 C   0  0
   -3.7220  -25.8136    0.0000 N   0  0
   -3.0071  -25.4022    0.0000 C   0  0
   -2.2957  -25.8205    0.0000 C   0  0
   -1.5813  -25.4097    0.0000 C   0  0
   -1.5798  -24.5840    0.0000 C   0  0
   -2.2986  -24.1708    0.0000 C   0  0
   -3.0101  -24.5840    0.0000 C   0  0
   -5.1562  -23.3341    0.0000 C   0  0
   -4.4886  -22.8470    0.0000 S   0  0
   -4.7452  -22.0629    0.0000 C   0  0
   -5.5703  -22.0652    0.0000 N   0  0
   -5.8231  -22.8502    0.0000 C   0  0
   -6.5430  -23.2534    0.0000 C   0  0
   -4.3177  -21.3571    0.0000 N   0  0
   -0.8654  -24.1716    0.0000 N   0  0
   -0.1544  -24.5866    0.0000 C   0  0
    0.5578  -24.1777    0.0000 C   0  0
    0.5621  -23.3525    0.0000 N   0  0
   -0.1520  -22.9378    0.0000 C   0  0
   -0.8705  -23.3483    0.0000 C   0  0
    1.2781  -22.9427    0.0000 C   0  0
    1.9910  -23.3544    0.0000 O   0  0
    1.2814  -22.1145    0.0000 C   0  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 13  2  0
 24 27  1  0
 13  8  1  0
  1  2  2  0
 27 28  2  0
 27 29  1  0
M  END

><pIC50 value against TTDC00088>
6.28232949699774

><pIC50 value against TTDC00165>
5.9037854146536

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    0.9542    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417    3.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1042    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750    3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    3.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9083   -1.0417    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3333   -1.0417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6125   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167    1.4458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.1833   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3333   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  2  2  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  4  2  0     0  0
 11  8  2  0     0  0
 12  7  1  0     0  0
 13  9  2  0     0  0
 14 18  1  0     0  0
 15 21  1  0     0  0
 16 17  1  0     0  0
 17 15  1  0     0  0
 18 26  2  0     0  0
 19 10  1  0     0  0
 20  8  1  0     0  0
 21 14  1  0     0  0
 22 19  2  0     0  0
 23 12  1  0     0  0
 24 12  2  0     0  0
 25 23  2  0     0  0
 26 24  1  0     0  0
 27 15  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30 19  1  0     0  0
 13  6  1  0     0  0
 18 25  1  0     0  0
 11 22  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.30102999566398

><pIC50 value against TTDC00165>
5.69897000433602

$$$$

          11280715172D 1   1.00000     0.00000     0

 30 36  0     0  0            999 V2000
   -1.2000   -1.2625    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7125   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -1.0667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9875   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    2.0583    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0083    1.7708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7000   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -2.6417    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.7000    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -3.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0208   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -0.3625    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  4  1  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10  3  2  0     0  0
 11  1  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 11  1  0     0  0
 15 10  1  0     0  0
 16 12  1  0     0  0
 17  1  1  0     0  0
 18  8  2  0     0  0
 19  7  2  0     0  0
 20 21  1  0     0  0
 21 17  1  0     0  0
 22 13  1  0     0  0
 23 14  2  0     0  0
 24 15  1  0     0  0
 25 16  1  0     0  0
 26 27  1  0     0  0
 27 21  1  0     0  0
 28 23  1  0     0  0
 29 24  2  0     0  0
 30 25  2  0     0  0
  6 13  1  0     0  0
 14 20  1  0     0  0
 10  5  1  0     0  0
 28 22  2  0     0  0
 15 16  2  0     0  0
  8  9  1  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.66354026615147

><pIC50 value against TTDC00165>
7.14874165128093

$$$$

          11280715442D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -0.8250    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125    1.7958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1625    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1000   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7250    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6125   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5500    2.3833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5333   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875    3.2208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3250   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2750    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -0.2917    0.0000 F   0  0  0  0  0  0           0  0  0
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    2.0375   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -1.5292    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  5  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 17  1  0     0  0
 11  8  1  0     0  0
 12  9  2  0     0  0
 13  6  1  0     0  0
 14  9  1  0     0  0
 15 11  1  0     0  0
 16  3  1  0     0  0
 17 13  2  0     0  0
 18  5  1  0     0  0
 19 24  2  0     0  0
 20 19  1  0     0  0
 21 15  1  0     0  0
 22 15  2  0     0  0
 23 21  2  0     0  0
 24 22  1  0     0  0
  2  4  1  0     0  0
  8 10  2  0     0  0
 23 19  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.09691001300806

><pIC50 value against TTDC00165>
6.3767507096021

$$$$

          11280715322D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    3.5667   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -7.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -6.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5500   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0125   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.8917   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8375   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13 10  1  0     0  0
 14  3  2  0     0  0
 15 10  2  0     0  0
 16 12  2  0     0  0
 17 12  1  0     0  0
 18  7  2  0     0  0
 19 13  1  0     0  0
 20 22  1  0     0  0
 21 16  1  0     0  0
 22 17  2  0     0  0
 23  9  1  0     0  0
 24 20  1  0     0  0
 25 18  1  0     0  0
 26 19  2  0     0  0
 27 19  1  0     0  0
 28 24  1  0     0  0
 29 27  2  0     0  0
 30 26  1  0     0  0
 31 29  1  0     0  0
  4  8  1  0     0  0
  5  7  1  0     0  0
 21 20  2  0     0  0
 23 25  2  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.49485002168009

><pIC50 value against TTDC00165>
6.05700040663396

$$$$

  Mrv0541 04051115152D          

 23 25  0  0  0  0            999 V2000
   -0.2453    3.8448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453    3.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    2.5348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521    1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    2.5348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    0.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -0.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -1.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -1.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -1.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -2.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.7718    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1761   -2.8581    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8707   -3.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -0.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 13  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 23 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  2  19   1  20  -1
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00165>
7.27572413039921

$$$$

          11280715302D 1   1.00000     0.00000     0

 34 39  0     1  0            999 V2000
    0.3875   -2.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0542   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.0042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2292   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -2.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0917   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6167   -1.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4375   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6292    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -0.1417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6292   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6292    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000    3.2708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.9167   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7 14  1  0     0  0
  8  6  1  0     0  0
  9  3  2  0     0  0
 10  6  2  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15 18  1  0     0  0
 16 21  1  0     0  0
 17  2  2  0     0  0
 18 22  1  0     0  0
 19  7  2  0     0  0
 20 15  1  0     0  0
 21 22  1  0     0  0
 22 23  1  6     0  0
 23 25  1  0     0  0
 24 16  1  0     0  0
 25 13  1  0     0  0
 26  1  1  0     0  0
 27 20  2  0     0  0
 28  4  2  0     0  0
  5 29  1  6     0  0
 30 24  2  0     0  0
 31  9  1  0     0  0
 32 27  1  0     0  0
 33 26  1  0     0  0
 34 28  1  0     0  0
 33 29  1  0     0  0
  3  4  1  0     0  0
 31 34  2  0     0  0
 12 13  2  0     0  0
 16 15  2  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.74472749489669

><pIC50 value against TTDC00165>
8.79588001734407

$$$$

          11280715432D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    2.6667    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500    1.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2375    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375    2.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5167   -1.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6667    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    1.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5167   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500    2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792    0.5125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3750    2.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -3.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2375   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125    1.3458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1958   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.7542    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 11  2  0     0  0
  6  9  1  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9 17  2  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14 13  2  0     0  0
 15 24  1  0     0  0
 16 19  2  0     0  0
 17 20  1  0     0  0
 18  8  1  0     0  0
 19 18  1  0     0  0
 20 18  2  0     0  0
 21 10  1  0     0  0
 22  6  1  0     0  0
 23  6  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26 12  1  0     0  0
 27 12  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 10 14  1  0     0  0
  5  3  1  0     0  0
 29 28  1  0     0  0
 16  9  1  0     0  0
 25 15  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.74472749489669

><pIC50 value against TTDC00165>
8.52287874528034

$$$$

          11280715442D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    2.1792   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -2.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9125   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1917   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875    0.4458    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3833    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9500    0.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6250   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375    0.4458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9500    0.2500    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3833    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8000    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6625   -0.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958    2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.5208    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6375    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5208   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8125    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5000   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 12  1  0     0  0
 11 14  1  0     0  0
 12  9  1  0     0  0
 13 11  1  0     0  0
 14 16  1  0     0  0
 15  6  1  0     0  0
 16 10  1  0     0  0
 17  3  2  0     0  0
 18 13  2  0     0  0
 19 13  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
 22 18  1  0     0  0
 23 10  2  0     0  0
 24 11  2  0     0  0
 25 15  2  0     0  0
 26 15  1  0     0  0
 27  7  2  0     0  0
 28 30  1  0     0  0
 29 25  1  0     0  0
 30 26  2  0     0  0
 31  9  1  0     0  0
 32 22  1  0     0  0
 33 21  1  0     0  0
 34 28  1  0     0  0
 35 27  1  0     0  0
 36 32  1  0     0  0
 37 33  1  0     0  0
 38 34  1  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 29 28  2  0     0  0
 35 31  2  0     0  0
 22 20  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.39794000867204

><pIC50 value against TTDC00165>
7.69897000433602

$$$$

          11280715252D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    3.6792   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -2.3292    0.0000 S   0  0  0  0  0  0           0  0  0
    4.3917   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9250   -3.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9875   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6792   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -1.5417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3542   -2.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -3.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5042   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7375   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5 10  2  0     0  0
  6  2  1  0     0  0
  7  8  1  0     0  0
  8 10  1  0     0  0
  9  5  1  0     0  0
 10 15  1  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  6  1  0     0  0
 14 12  2  0     0  0
 15 13  1  0     0  0
 16  7  1  0     0  0
 17 12  1  0     0  0
 18 16  1  0     0  0
 19 16  1  0     0  0
  6 11  2  0     0  0
  7  9  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.22184874961636

><pIC50 value against TTDC00165>
5.97061622231479

$$$$

          11280715452D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    1.7000    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    0.4750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1792    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000    1.5583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6625    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2333   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -0.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4542   -2.1417    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6625   -0.7750    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2458    1.7083    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3000   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4000    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3875    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  7  2  0     0  0
  9  6  1  0     0  0
 10  8  1  0     0  0
 11 10  1  0     0  0
 12  5  1  0     0  0
 13  8  1  0     0  0
 14  9  1  0     0  0
 15  9  2  0     0  0
 16  6  2  0     0  0
 17 11  1  0     0  0
 18 11  2  0     0  0
 19  3  1  0     0  0
 20 10  2  0     0  0
 21 15  1  0     0  0
 22 14  1  0     0  0
 23 17  1  0     0  0
 24 18  1  0     0  0
 25 28  2  0     0  0
 26 30  2  0     0  0
 27 14  2  0     0  0
 28 15  1  0     0  0
 29 17  2  0     0  0
 30 18  1  0     0  0
  5  4  2  0     0  0
 27 25  1  0     0  0
 12 13  2  0     0  0
 29 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.20065945054642

><pIC50 value against TTDC00165>
5.98589967848038

$$$$

          11280715062D 1   1.00000     0.00000     0

 31 36  0     0  0            999 V2000
    2.7542   -1.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2750   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250    1.5958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4667   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000    0.3583    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5667    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    1.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917    1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3625   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -4.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -1.4042    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  9  1  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9 10  2  0     0  0
 10  2  1  0     0  0
 11 12  2  0     0  0
 12  1  1  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 21  1  0     0  0
 19  7  2  0     0  0
 20  6  2  0     0  0
 21 17  2  0     0  0
 22  1  1  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
 25 14  1  0     0  0
 26 22  1  0     0  0
 27 28  1  0     0  0
 28 26  1  0     0  0
 29 25  1  0     0  0
 30 31  1  0     0  0
 31 24  2  0     0  0
  5 11  1  0     0  0
 23 30  2  0     0  0
  3  4  2  0     0  0
 13 18  2  0     0  0
  7  8  1  0     0  0
 16 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.39794000867204

><pIC50 value against TTDC00165>
7.04575749056067

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 40  0     0  0            999 V2000
    0.6000    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375    3.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1667   -0.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8792    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125    1.8333    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9792    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -2.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4000    2.9208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4958    2.7500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3250   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9750    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 13  2  0     0  0
 19 25  1  0     0  0
 20  6  2  0     0  0
 21  5  2  0     0  0
 22 12  1  0     0  0
 23 17  2  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
 26 11  1  0     0  0
 27 14  1  0     0  0
 28 19  1  0     0  0
 29 19  1  0     0  0
 30 26  2  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
  6  7  1  0     0  0
 12  8  1  0     0  0
  9 10  2  0     0  0
 22 31  2  0     0  0
 23 18  1  0     0  0
 16 15  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.97469413473523

><pIC50 value against TTDC00165>
7.95860731484177

$$$$

  SciTegic01161211222D

 27 29  0  0  0  0            999 V2000
    0.4040    0.2999    0.0000 C   0  0
    1.1994    0.0458    0.0000 N   0  0
    0.4040    1.1202    0.0000 C   0  0
    1.6784    0.6997    0.0000 N   0  0
    1.1994    1.3743    0.0000 C   0  0
   -0.2999    1.5367    0.0000 C   0  0
    1.4535   -0.7371    0.0000 C   0  0
   -0.2999   -0.1166    0.0000 N   0  0
   -1.0203    1.1202    0.0000 N   0  0
   -1.0203    0.2999    0.0000 C   0  0
    2.2531   -0.9121    0.0000 C   0  0
    0.8996   -1.3535    0.0000 C   0  0
    1.1536   -2.1364    0.0000 C   0  0
    2.5155   -1.6909    0.0000 C   0  0
   -0.2999    2.3613    0.0000 O   0  0
    1.9532   -2.3114    0.0000 C   0  0
    1.4535    2.1614    0.0000 S   0  0
    2.8028   -0.2916    0.0000 Cl  0  0
    0.1000   -1.1786    0.0000 Cl  0  0
    2.2156   -3.0902    0.0000 Cl  0  0
   -1.7324   -0.1166    0.0000 C   0  0
   -5.2974    0.2874    0.0000 O   0  0
    2.2531    2.3197    0.0000 C   0  0
   -4.5935   -0.1166    0.0000 C   0  0
   -2.4446    0.2999    0.0000 C   0  0
   -3.8814    0.2999    0.0000 C   0  0
   -3.1567   -0.1166    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  3  1  0
  6  3  1  0
  7  2  1  0
  8  1  1  0
  9 10  1  0
 10  8  2  0
 11  7  2  0
 12  7  1  0
 13 12  2  0
 14 11  1  0
 15  6  2  0
 16 13  1  0
 17  5  1  0
 18 11  1  0
 19 12  1  0
 20 16  1  0
 21 10  1  0
 22 24  1  0
 23 17  1  0
 24 26  1  0
 25 21  1  0
 26 27  1  0
 27 25  1  0
  4  5  2  0
  6  9  1  0
 14 16  2  0
M  END

><pIC50 value against TTDC00088>
6.3767507096021

><pIC50 value against TTDC00165>
5

$$$$

          11280715422D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    0.8292    1.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0542    0.3208    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0542    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8000    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8000    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -0.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6167   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5542   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5542    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208   -0.9167    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.0833    1.5625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.3792    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208    1.5583    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 10  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10 11  2  0     0  0
 11  3  1  0     0  0
 12 16  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16 19  2  0     0  0
 17  7  2  0     0  0
 18 12  2  0     0  0
 19 26  1  0     0  0
 20 25  2  0     0  0
 21 12  1  0     0  0
 22 13  1  0     0  0
 23 15  1  0     0  0
 24 14  1  0     0  0
 25 22  1  0     0  0
 26 22  2  0     0  0
 27 28  2  0     0  0
 28 15  1  0     0  0
 29 14  2  0     0  0
  9  2  1  0     0  0
  4  8  2  0     0  0
 16 20  1  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.78781239559604

><pIC50 value against TTDC00165>
5.79317412396815

$$$$

  Mrv0541 04051115152D          

 25 27  0  0  0  0            999 V2000
   14.7509    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7509    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4654    5.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4654    4.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1799    4.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8943    4.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1799    3.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8473    2.6948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5924    1.9102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7674    1.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5124    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7278    2.9497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1147    2.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2862    1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301    2.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7170    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9324    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7608    3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3739    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1585    3.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1799    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4654    6.8922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1799    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7716    4.0116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8885    1.2936    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 21  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
 11  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 25  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 24  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
7.32790214206428

><pIC50 value against TTDC00165>
7.17392519729917

$$$$

  SciTegic01161211232D

 22 24  0  0  0  0            999 V2000
   -0.4605    0.3194    0.0000 C   0  0
    0.3154    0.0747    0.0000 N   0  0
   -0.4605    1.1451    0.0000 C   0  0
    0.7966    0.7344    0.0000 N   0  0
    0.3154    1.3941    0.0000 C   0  0
   -1.1783    1.5559    0.0000 C   0  0
    0.5643   -0.7137    0.0000 C   0  0
   -1.1783   -0.0871    0.0000 N   0  0
   -1.8878    1.1451    0.0000 N   0  0
   -1.8878    0.3194    0.0000 C   0  0
    0.0166   -1.3194    0.0000 C   0  0
    1.3734   -0.8755    0.0000 C   0  0
    1.6306   -1.6472    0.0000 C   0  0
    0.2656   -2.0953    0.0000 C   0  0
   -1.1783    2.3732    0.0000 O   0  0
    1.0746   -2.2696    0.0000 C   0  0
    0.5643    2.1990    0.0000 S   0  0
   -0.7800   -1.1451    0.0000 Cl  0  0
    1.9086   -0.2614    0.0000 Cl  0  0
    1.3360   -3.0496    0.0000 Cl  0  0
   -2.6097   -0.0913    0.0000 C   0  0
    1.3609    2.3525    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  3  1  0
  6  3  1  0
  7  2  1  0
  8  1  1  0
  9 10  1  0
 10  8  2  0
 11  7  2  0
 12  7  1  0
 13 12  2  0
 14 11  1  0
 15  6  2  0
 16 13  1  0
 17  5  1  0
 18 11  1  0
 19 12  1  0
 20 16  1  0
 21 10  1  0
 22 17  1  0
  4  5  2  0
  6  9  1  0
 14 16  2  0
M  END

><pIC50 value against TTDC00088>
6.44369749923271

><pIC50 value against TTDC00165>
5.67778070526608

$$$$

          11280715452D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    1.7000    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125    0.4833    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1792    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000    1.5583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9125    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -0.7417    0.0000 S   0  0  0  0  0  0           0  0  0
    1.6500   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2375   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3500   -0.3417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4792   -1.9542    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6625   -0.7667    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2458    1.7083    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3000   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4000    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3958    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  8  2  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11  7  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  6  2  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19  3  1  0     0  0
 20 11  2  0     0  0
 21 16  1  0     0  0
 22 15  1  0     0  0
 23 17  1  0     0  0
 24 18  1  0     0  0
 25 27  2  0     0  0
 26 28  2  0     0  0
 27 16  1  0     0  0
 28 18  1  0     0  0
 29 15  2  0     0  0
 30 17  2  0     0  0
  5  4  2  0     0  0
 29 25  1  0     0  0
 12 13  2  0     0  0
 30 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.58502665202918

><pIC50 value against TTDC00165>
6.10457745396059

$$$$

          11280715322D 1   1.00000     0.00000     0

 27 31  0     1  0            999 V2000
    6.3042   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -3.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3042   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -3.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8792   -2.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -2.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -2.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -3.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2917   -1.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0542   -4.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5792   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -3.5250    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6417   -2.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1667   -2.9167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2042   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  4  2  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11  7  1  0     0  0
 12 16  1  0     0  0
 13  2  1  0     0  0
 14 12  1  0     0  0
 15 12  1  0     0  0
 16 10  1  0     0  0
 17 11  1  6     0  0
 19 18  1  1     0  0
 19 23  1  0     0  0
 20 17  1  0     0  0
 21 17  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
  6  8  2  0     0  0
  5  9  2  0     0  0
 26 27  1  0     0  0
 19 22  1  0     0  0
 14 15  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.61978875828839

><pIC50 value against TTDC00165>
6.10790539730952

$$$$

          11280715432D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    0.7417    1.4708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0458    0.3958    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0458    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -2.0542    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.8958    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500    0.8083    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8958    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6125   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4542   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6125   -0.8500    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.1833    1.6333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.2792    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3333    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3333    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6125    1.6333    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 11  1  0     0  0
  5  1  1  0     0  0
  6 13  1  0     0  0
  7  8  1  0     0  0
  8  4  1  0     0  0
  9  2  1  0     0  0
 10  5  2  0     0  0
 11 12  2  0     0  0
 12  3  1  0     0  0
 13 20  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19  8  2  0     0  0
 20 27  1  0     0  0
 21 26  2  0     0  0
 22 14  1  0     0  0
 23  6  1  0     0  0
 24 18  1  0     0  0
 25 17  1  0     0  0
 26 22  1  0     0  0
 27 22  2  0     0  0
 28 29  2  0     0  0
 29 18  1  0     0  0
 30 17  2  0     0  0
 10  2  1  0     0  0
  4  9  2  0     0  0
 13 21  1  0     0  0
 28 30  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.91721462968355

><pIC50 value against TTDC00165>
5.91364016932525

$$$$

  SciTegic01161211213D

 31 34  0  0  0  0            999 V2000
    2.4206   -1.9766    0.0000 C   0  0
    2.8911   -2.6542    0.0000 N   0  0
    2.9196   -1.3198    0.0000 C   0  0
    3.6986   -1.5913    0.0000 N   0  0
    3.6807   -2.4148    0.0000 C   0  0
    4.3839   -2.8402    0.0000 C   0  0
    5.1054   -2.4433    0.0000 C   0  0
    5.1193   -1.6165    0.0000 C   0  0
    4.4155   -1.1948    0.0000 C   0  0
    2.5000   -0.6000    0.0000 C   0  0
    2.9165    0.1229    0.0000 C   0  0
    2.4975    0.8422    0.0000 C   0  0
    1.6634    0.8391    0.0000 N   0  0
    1.2501    0.1107    0.0000 C   0  0
    1.6714   -0.6056    0.0000 N   0  0
    0.4251    0.1043    0.0000 N   0  0
    0.0182   -0.6133    0.0000 C   0  0
   -0.8070   -0.6155    0.0000 C   0  0
   -1.2139   -1.3323    0.0000 C   0  0
   -0.7958   -2.0445    0.0000 C   0  0
    0.0334   -2.0354    0.0000 C   0  0
    0.4365   -1.3180    0.0000 C   0  0
   -1.2018   -2.7627    0.0000 S   0  0
   -1.6209   -3.4750    0.0000 N   0  0
   -0.4871   -3.1749    0.0000 O   0  0
   -1.9157   -2.3493    0.0000 O   0  0
   -2.4458   -3.4682    0.0000 C   0  0
   -2.8642   -4.1793    0.0000 C   0  0
   -3.6892   -4.1725    0.0000 N   0  0
   -4.1075   -4.8836    0.0000 C   0  0
   -4.0958   -3.4547    0.0000 C   0  0
  6  7  2  0
 14 15  2  0
 15 10  1  0
  3  1  2  0
 14 16  1  0
  7  8  1  0
 16 17  1  0
  1  2  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  4  1  0
 19 20  2  0
 20 21  1  0
  3 10  1  0
 21 22  2  0
 22 17  1  0
  4  5  1  0
 20 23  1  0
 10 11  2  0
 23 24  1  0
  2  5  2  0
 23 25  2  0
 11 12  1  0
 23 26  2  0
 24 27  1  0
  5  6  1  0
 27 28  1  0
 12 13  2  0
 28 29  1  0
  4  3  1  0
 29 30  1  0
 13 14  1  0
 29 31  1  0
M  END

><pIC50 value against TTDC00088>
8.30102999566398

><pIC50 value against TTDC00165>
6.58502665202918

$$$$

          11280715182D 1   1.00000     0.00000     0

 31 37  0     0  0            999 V2000
   -1.2125   -1.3125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7125   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9833   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500    1.0125    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7000   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    2.0583    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0083    1.7708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7083   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -2.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4167   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708   -3.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0458   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4 10  1  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10 11  1  0     0  0
 11  2  1  0     0  0
 12  9  2  0     0  0
 13 10  2  0     0  0
 14 13  1  0     0  0
 15  9  1  0     0  0
 16 14  1  0     0  0
 17  1  1  0     0  0
 18 20  1  0     0  0
 19 11  2  0     0  0
 20 25  2  0     0  0
 21  7  2  0     0  0
 22  6  2  0     0  0
 23 24  1  0     0  0
 24 17  1  0     0  0
 25 19  1  0     0  0
 26 12  1  0     0  0
 27 15  2  0     0  0
 28 14  1  0     0  0
 29 30  1  0     0  0
 30 24  1  0     0  0
 31 27  1  0     0  0
  5 12  1  0     0  0
 15 23  1  0     0  0
 26 31  2  0     0  0
  3  4  2  0     0  0
 13 20  1  0     0  0
  7  8  1  0     0  0
 18 16  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.18708664335714

><pIC50 value against TTDC00165>
7.07572071393812

$$$$

  SciTegic          2D

 26 30  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0
    0.7145   -0.4125    0.0000 C   0  0
    1.4289    0.0000    0.0000 O   0  0
    2.1434   -0.4125    0.0000 C   0  0
    2.8579    0.0000    0.0000 C   0  0
    3.5724   -0.4125    0.0000 C   0  0
    4.2868    0.0000    0.0000 N   0  0
    4.2868    0.8250    0.0000 C   0  0
    3.5724    1.2375    0.0000 N   0  0
    3.5724    2.0625    0.0000 C   0  0
    4.2868    2.4750    0.0000 C   0  0
    5.0013    2.0625    0.0000 C   0  0
    5.0013    1.2375    0.0000 N   0  0
    5.7158    2.4750    0.0000 C   0  0
    5.8020    3.2955    0.0000 C   0  0
    6.6090    3.4670    0.0000 N   0  0
    7.0215    2.7525    0.0000 N   0  0
    7.8284    2.5810    0.0000 N   0  0
    8.0834    1.7964    0.0000 C   0  0
    7.5314    1.1833    0.0000 C   0  0
    6.7244    1.3548    0.0000 C   0  0
    6.4694    2.1394    0.0000 C   0  0
    3.5724   -1.2375    0.0000 C   0  0
    2.8579   -1.6500    0.0000 C   0  0
    2.1434   -1.2375    0.0000 C   0  0
    1.4289   -1.6500    0.0000 O   0  0
  1  2  1  0
  2  3  1  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
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 14 22  2  0
 17 22  1  0
  6 23  2  0
 23 24  1  0
 24 25  2  0
  4 25  1  0
 25 26  1  0
  1 26  1  0
M  END

><pIC50 value against TTDC00088>
8.22184874961636

><pIC50 value against TTDC00165>
8

$$$$

          11280714572D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    3.8042    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875    1.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1292    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.8458    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5250   -0.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5250   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8042   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000   -2.1125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6917    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -0.8750    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  8  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10 15  1  0     0  0
 11  9  1  0     0  0
 12 11  2  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15 13  2  0     0  0
 16  3  1  0     0  0
 17 14  1  0     0  0
 18  7  1  0     0  0
 19 20  2  0     0  0
 20 11  1  0     0  0
 21 19  1  0     0  0
  7  2  2  0     0  0
 10  6  2  0     0  0
 14 21  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.17392519729917

><pIC50 value against TTDC00165>
5.0268721464003

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDC00088>
7.05551732784983

><pIC50 value against TTDC00165>
6.5185573714977

$$$$

  SciTegic01161211242D

 24 27  0  0  0  0            999 V2000
   -3.6279    2.6892    0.0000 O   0  0
   -3.6202    1.4892    0.0000 S   0  0
   -4.6557    0.8828    0.0000 O   0  0
   -4.6632    2.0826    0.0000 O   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
    2.5889    0.0182    0.0000 C   0  0
    3.7889    0.0269    0.0000 O   0  0
    1.7138    1.2033    0.0000 C   0  0
    2.1749    2.6315    0.0000 C   0  0
    3.6009    2.9595    0.0000 N   0  0
    3.7270    4.4475    0.0000 C   0  0
    4.9317    5.3480    0.0000 C   0  0
    4.7297    6.8542    0.0000 C   0  0
    3.3496    7.4291    0.0000 C   0  0
    2.1379    6.5119    0.0000 C   0  0
    2.3470    5.0225    0.0000 C   0  0
    1.3793    3.8850    0.0000 C   0  0
    0.1823    3.9686    0.0000 O   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
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 16 17  1  0
 17 18  2  0
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 20 21  1  0
 21 13  1  0
 21 22  2  0
 12 23  1  0
 23  8  1  0
 23 24  2  0
 24  5  1  0
M  END

><pIC50 value against TTDC00088>
7.65757731917779

><pIC50 value against TTDC00165>
6.69897000433602

$$$$

          11280715552D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   12.5383  -22.0088    0.0000 C   0  0  3  0  0  0           0  0  0
   11.8240  -21.5890    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1113  -21.9974    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1064  -22.8227    0.0000 N   0  0  3  0  0  0           0  0  0
   11.8204  -23.2380    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5393  -22.8279    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3900  -23.2320    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6775  -22.8162    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3863  -24.0570    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6699  -24.4662    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6661  -25.2912    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2512  -21.5936    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9672  -22.0034    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9670  -22.8302    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6822  -23.2400    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3961  -22.8247    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3903  -21.9955    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6746  -21.5895    0.0000 N   0  0  0  0  0  0           0  0  0
   16.1017  -21.5778    0.0000 N   0  0  0  0  0  0           0  0  0
   16.1126  -23.2336    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1168  -24.0586    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8250  -22.8174    0.0000 O   0  0  0  0  0  0           0  0  0
   15.4023  -24.4726    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4061  -25.2968    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1232  -25.7065    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8379  -25.2859    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8306  -24.4631    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5415  -24.0445    0.0000 O   0  0  0  0  0  0           0  0  0
   18.2595  -24.4509    0.0000 C   0  0  0  0  0  0           0  0  0
  4  7  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
  1  6  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  2  3  1  0     0  0
 16 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  3  4  1  0     0  0
 20 22  2  0     0  0
 10 11  1  0     0  0
 21 23  2  0     0  0
  4  5  1  0     0  0
 23 24  1  0     0  0
  1 12  1  0     0  0
 24 25  2  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 27 21  1  0     0  0
  1  2  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.06248210798265

><pIC50 value against TTDC00165>
7.0087739243075

$$$$

          11280715022D 1   1.00000     0.00000     0

 26 31  0     0  0            999 V2000
    1.1292   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    0.7958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0875   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0917    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7625   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -0.0625    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.9208   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.0375    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  3  2  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  6  1  0     0  0
  9  2  2  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12  7  1  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15 11  1  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18 12  1  0     0  0
 19 18  1  0     0  0
 20 13  1  0     0  0
 21 14  1  0     0  0
 22 15  1  0     0  0
 23 20  2  0     0  0
 24 18  2  0     0  0
 25 21  2  0     0  0
 26 22  2  0     0  0
 13 12  2  0     0  0
  4  9  1  0     0  0
 15 14  2  0     0  0
 23 24  1  0     0  0
  8  5  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.65757731917779

><pIC50 value against TTDC00165>
7.09691001300806

$$$$

          11280714472D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    6.8000   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -1.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5167   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -0.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2375   -0.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0875   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6542   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3750   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -3.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6542   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6500   -0.9000    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8250    0.5458    0.0000 F   0  0  0  0  0  0           0  0  0
    8.9542    0.2333    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9542   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  4  2  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11 10  1  0     0  0
 12 22  2  0     0  0
 13  9  1  0     0  0
 14  7  2  0     0  0
 15 25  1  0     0  0
 16 10  2  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19  6  1  0     0  0
 20 11  1  0     0  0
 21 11  2  0     0  0
 22 21  1  0     0  0
 23 20  2  0     0  0
 24 12  1  0     0  0
 25 24  2  0     0  0
 26 31  1  0     0  0
 27 13  1  0     0  0
 28 13  1  0     0  0
 29 13  1  0     0  0
 30 24  1  0     0  0
 31 30  2  0     0  0
  3  5  2  0     0  0
 14 16  1  0     0  0
 23 12  1  0     0  0
 15 26  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.92081875395237

><pIC50 value against TTDC00165>
5.08092190762393

$$$$

          11280715452D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -1.6708    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583    1.8958    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0000    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    1.8958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3333    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -0.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9458   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    2.5208    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6708   -1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2333   -1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1958    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -0.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9042   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 21  1  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 14  1  0     0  0
 14 18  1  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
 17 22  1  0     0  0
 18 23  2  0     0  0
 19  6  1  0     0  0
 20 11  1  0     0  0
 21 19  2  0     0  0
 22 20  2  0     0  0
 23 20  1  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
  2  4  1  0     0  0
  8 10  2  0     0  0
  9 15  2  0     0  0
 17 14  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.82390874094432

><pIC50 value against TTDC00165>
5.70114692359029

$$$$

          11280715432D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    2.5750    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1417    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292   -2.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5750    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    0.2833    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2792    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2875   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -3.8417    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 11  2  0     0  0
  6  9  1  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9 16  2  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14 13  2  0     0  0
 15 18  2  0     0  0
 16 19  1  0     0  0
 17  8  1  0     0  0
 18 17  1  0     0  0
 19 17  2  0     0  0
 20 10  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23 12  1  0     0  0
 24 12  1  0     0  0
 25 20  1  0     0  0
 26 22  1  0     0  0
 27 21  1  0     0  0
 28 24  1  0     0  0
 29 23  1  0     0  0
 30 26  1  0     0  0
 10 14  1  0     0  0
  3  5  1  0     0  0
 28 29  1  0     0  0
 15  9  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.41566877563247

><pIC50 value against TTDC00165>
7.95860731484177

$$$$

  CDK    9/16/09,9:56

 22 25  0  0  0  0  0  0  0  0999 V2000
   -4.1209   -8.5515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815   -9.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0726   -9.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272   -8.7781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961   -9.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -9.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635   -9.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -8.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -8.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904  -10.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868  -10.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3048  -11.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7275  -12.2594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293  -12.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152  -11.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482  -12.6330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515  -12.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736  -13.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775  -12.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611  -11.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471  -11.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409  -11.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 10 11  2  0  0  0  0 
  1  2  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  5  2  0  0  0  0 
 13 14  1  0  0  0  0 
  4  5  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  4  9  1  0  0  0  0 
 14 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  7  2  0  0  0  0 
 17 18  2  0  0  0  0 
  7  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
  3 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
8.30102999566398

><pIC50 value against TTDC00165>
7.92081875395237

$$$$

          11280715202D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    7.6750  -19.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750  -20.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917  -20.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542  -19.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417  -20.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417  -19.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542  -20.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3792  -19.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042  -20.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917  -21.5125    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1000  -19.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042  -21.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3875  -23.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5292  -20.6917    0.0000 S   0  0  0  0  0  0           0  0  0
    7.6750  -21.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042  -22.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542  -18.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6750  -22.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792  -18.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167  -20.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167  -21.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8167  -20.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875  -23.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167  -19.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042  -20.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917  -20.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042  -19.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917  -19.4542    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  6  2  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10  3  1  0     0  0
 11  8  2  0     0  0
 12 10  1  0     0  0
 13 18  1  0     0  0
 14  5  1  0     0  0
 15 10  1  0     0  0
 16 12  1  0     0  0
 17  4  2  0     0  0
 18 15  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 12  1  0     0  0
 22 14  1  0     0  0
 23 13  1  0     0  0
 24 22  2  0     0  0
 25 22  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  5  7  1  0     0  0
  9  3  2  0     0  0
 13 16  1  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.18111458540599

><pIC50 value against TTDC00165>
5.38721614328026

$$$$

  CDK    9/16/09,10:4

 24 26  0  0  0  0  0  0  0  0999 V2000
   -3.5534  -23.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546  -24.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401  -24.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419  -23.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271  -23.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236  -24.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049  -24.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850  -24.2415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884  -23.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117  -22.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244  -22.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026  -25.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162  -22.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045  -21.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118  -22.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235  -21.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396  -22.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508  -21.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467  -20.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255  -20.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171  -20.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670  -22.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675  -23.0065    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8580  -20.4971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 23  1  0  0  0  0 
  9 11  2  0  0  0  0 
 19 24  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.17392519729917

><pIC50 value against TTDC00165>
7.09691001300806

$$$$

          11280715062D 1   1.00000     0.00000     0

 29 34  0     0  0            999 V2000
    1.4917    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    2.2708    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0625   -1.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    1.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8667    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    2.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3917    1.9458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4333   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -3.2000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0833    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 13  2  0     0  0
 19  6  2  0     0  0
 20  5  2  0     0  0
 21 12  1  0     0  0
 22 17  2  0     0  0
 23 11  1  0     0  0
 24 14  1  0     0  0
 25 29  1  0     0  0
 26 23  2  0     0  0
 27 26  1  0     0  0
 28 21  1  0     0  0
 29 28  1  0     0  0
  6  7  1  0     0  0
 12  8  1  0     0  0
  9 10  2  0     0  0
 27 21  2  0     0  0
 18 22  1  0     0  0
 16 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.67778070526608

><pIC50 value against TTDC00165>
7.1249387366083

$$$$

  CDK    9/16/09,9:56

 25 28  0  0  0  0  0  0  0  0999 V2000
   14.5241  -24.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0629  -25.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5723  -26.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3184  -24.8962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3495  -25.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0798  -26.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7836  -25.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7524  -24.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0176  -24.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3544  -26.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5573  -27.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3392  -27.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9170  -28.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7159  -28.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9301  -27.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2974  -28.7545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0950  -28.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6733  -29.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4703  -28.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6867  -28.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1002  -27.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3056  -27.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4840  -27.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0663  -28.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6988  -27.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  5  2  0  0  0  0 
 13 14  1  0  0  0  0 
  4  5  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  4  9  1  0  0  0  0 
 14 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  7  2  0  0  0  0 
 17 18  2  0  0  0  0 
  7  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
  3 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 23 25  2  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
7.39794000867204

><pIC50 value against TTDC00165>
6.10237290870956

$$$$

          11280715332D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    2.1292   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -3.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8292   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1167   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -0.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6000    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    0.1000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8042   -0.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4583    0.9208    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3125   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0333    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4583    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 12  6  1  0     0  0
 13 16  1  0     0  0
 14  3  2  0     0  0
 15 30  1  0     0  0
 16 11  1  0     0  0
 17 11  2  0     0  0
 18 12  1  0     0  0
 19 12  2  0     0  0
 20  7  2  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
 23 18  2  0     0  0
 24  9  1  0     0  0
 25 21  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 20  1  0     0  0
 29 26  1  0     0  0
 30 27  1  0     0  0
 31 25  1  0     0  0
  4  8  1  0     0  0
  5  7  1  0     0  0
 21 23  1  0     0  0
 24 28  2  0     0  0
 29 15  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.48148606012211

><pIC50 value against TTDC00165>
6.94692155651658

$$$$

          11280715322D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    3.7792   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -6.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -5.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -3.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1792   -3.0500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0792   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -2.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6417   -3.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4917   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7917   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  6  1  0     0  0
 14 17  1  0     0  0
 15  3  2  0     0  0
 16 21  1  0     0  0
 17 12  1  0     0  0
 18 12  2  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 34  1  0     0  0
 24 32  1  0     0  0
 25  7  2  0     0  0
 26  9  1  0     0  0
 27 11  1  0     0  0
 28 11  1  0     0  0
 29 14  1  0     0  0
 30 14  1  0     0  0
 31 25  1  0     0  0
 32 28  1  0     0  0
 33 27  1  0     0  0
 34 30  1  0     0  0
 35 29  1  0     0  0
  8  4  1  0     0  0
  7  5  1  0     0  0
 16 22  2  0     0  0
 31 26  2  0     0  0
 24 33  1  0     0  0
 23 35  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.43179827593301

><pIC50 value against TTDC00165>
6.92081875395237

$$$$

          11280715432D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    2.5750    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1417    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -3.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4292   -2.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1417    2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4167   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -5.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    0.2833    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2875   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -5.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1292   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0042   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250    0.2875    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 14  1  0     0  0
  6 11  1  0     0  0
  7 17  2  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 23  1  0     0  0
 12  4  2  0     0  0
 13 15  1  0     0  0
 14 16  1  0     0  0
 15  6  1  0     0  0
 16  6  1  0     0  0
 17  9  1  0     0  0
 18  8  2  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21  4  1  0     0  0
 22 25  1  0     0  0
 23 26  2  0     0  0
 24 10  1  0     0  0
 25 24  2  0     0  0
 26 24  1  0     0  0
 27 28  1  0     0  0
 28  8  1  0     0  0
 29 12  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 29  1  0     0  0
 12 20  1  0     0  0
  3  7  1  0     0  0
 22 11  2  0     0  0
 13  5  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.71896663275227

><pIC50 value against TTDC00165>
8

$$$$

  SciTegic01181116592D

 23 25  0  0  0  0            999 V2000
   11.4777   -3.7875    0.0000 N   0  0
   11.4766   -4.6148    0.0000 C   0  0
   12.1914   -5.0277    0.0000 N   0  0
   12.9078   -4.6144    0.0000 C   0  0
   12.9050   -3.7838    0.0000 C   0  0
   12.1896   -3.3747    0.0000 C   0  0
   10.7618   -5.0268    0.0000 N   0  0
   13.6230   -5.0257    0.0000 C   0  0
   13.7065   -5.8441    0.0000 C   0  0
   14.5137   -6.0144    0.0000 N   0  0
   14.9251   -5.2992    0.0000 N   0  0
   14.3720   -4.6871    0.0000 C   0  0
   10.7611   -5.8518    0.0000 C   0  0
   13.0930   -6.3957    0.0000 C   0  0
   10.0447   -6.2588    0.0000 C   0  0
   10.0420   -7.0802    0.0000 C   0  0
   10.7544   -7.4972    0.0000 N   0  0
   11.4710   -7.0865    0.0000 C   0  0
   11.4753   -6.2588    0.0000 C   0  0
   12.3085   -6.1402    0.0000 C   0  0
   13.2639   -7.2028    0.0000 C   0  0
   10.7506   -8.3222    0.0000 C   0  0
   13.6179   -3.3686    0.0000 C   0  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
  6  1  1  0
  7 13  1  0
  1  2  2  0
  9 14  1  0
 13 15  1  0
  2  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 14 20  1  0
  2  3  1  0
 14 21  1  0
  5  6  2  0
 17 22  1  0
  9 10  2  0
  5 23  1  0
M  END

><pIC50 value against TTDC00088>
5.37840832414078

><pIC50 value against TTDC00165>
6.88605664769316

$$$$

          11280715062D 1   1.00000     0.00000     0

 35 41  0     0  0            999 V2000
    1.5625    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625    2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000    3.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1292   -0.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8417    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750    1.8750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9417    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625    2.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4667    2.7958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9083   -2.7292    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3625   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3750   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2833    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1750   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0125    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6833   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 13  2  0     0  0
 19  6  2  0     0  0
 20  5  2  0     0  0
 21 27  1  0     0  0
 22 12  1  0     0  0
 23 17  2  0     0  0
 24 34  1  0     0  0
 25 11  1  0     0  0
 26 14  1  0     0  0
 27 30  1  0     0  0
 28 21  1  0     0  0
 29 21  1  0     0  0
 30 32  1  0     0  0
 31 25  2  0     0  0
 32 22  1  0     0  0
 33 31  1  0     0  0
 34 29  1  0     0  0
 35 28  1  0     0  0
  6  7  1  0     0  0
 12  8  1  0     0  0
  9 10  2  0     0  0
 33 22  2  0     0  0
 18 23  1  0     0  0
 16 15  2  0     0  0
 35 24  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.87614835903291

><pIC50 value against TTDC00165>
7.36653154442041

$$$$

  SciTegic01161211242D

 34 39  0  0  0  0            999 V2000
    1.6852   -0.3846    0.0000 N   0  0
    3.1796   -0.5190    0.0000 C   0  0
    4.0782   -1.7187    0.0000 C   0  0
    5.2572    1.0399    0.0000 C   0  0
    6.1570   -0.1603    0.0000 C   0  0
    3.7691    0.8603    0.0000 C   0  0
    6.1200    2.2660    0.0000 C   0  0
    7.5758    0.3240    0.0000 C   0  0
    7.5533    1.8239    0.0000 N   0  0
    5.5674   -1.5396    0.0000 C   0  0
    3.7882   -3.1896    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.6395    1.8472    0.0000 C   0  0
    5.0983   -3.9201    0.0000 C   0  0
    6.1979   -2.8998    0.0000 C   0  0
    7.1986   -7.2868    0.0000 C   0  0
    6.8646   -5.8236    0.0000 C   0  0
    5.4313   -5.3815    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    7.6304   -3.3410    0.0000 C   0  0
    5.7320    3.4015    0.0000 O   0  0
    8.5570   -0.3668    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 N   0  0
    7.9642   -4.8034    0.0000 C   0  0
    6.3195   -8.1036    0.0000 F   0  0
    8.3454   -7.6402    0.0000 F   0  0
    7.4662   -8.4566    0.0000 F   0  0
    0.7500   -1.5574    0.0000 C   0  0
    2.5495    3.3577    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   11.3029   -2.3506    0.0000 Cl  0  0
   -0.0459    3.2411    0.0000 C   0  0
    1.2181    4.0487    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  4  5  1  0
  2  6  1  0
  4  6  2  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8  9  1  0
  3 10  1  0
  5 10  2  0
  3 11  1  0
  1 12  1  0
  6 13  1  0
 12 13  2  0
 11 14  1  0
 10 15  1  0
 14 15  2  0
 16 17  1  0
 14 18  1  0
 17 18  2  0
 12 19  1  0
 15 20  1  0
  7 21  2  0
  8 22  2  0
 17 24  1  0
 20 24  2  0
 16 25  1  0
 16 26  1  0
 16 27  1  0
  1 28  1  0
 13 29  1  0
 19 30  1  0
 23 30  1  0
 19 32  2  0
 29 33  2  0
 32 33  1  0
 23 34  1  0
 28 34  1  0
M  END

><pIC50 value against TTDC00088>
6.67778070526608

><pIC50 value against TTDC00165>
7.22184874961636

$$$$

  CDK    9/16/09,10:4

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4472  -18.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460  -19.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603  -19.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585  -17.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735  -18.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769  -19.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957  -19.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3157  -19.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123  -18.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889  -17.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251  -17.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980  -20.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843  -16.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961  -16.5276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125  -16.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242  -16.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4403  -16.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1516  -16.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475  -15.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4262  -15.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179  -15.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677  -16.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587  -15.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756  -15.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330  -17.7813    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  7 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 19 23  1  0  0  0  0 
  9 11  2  0  0  0  0 
 23 24  1  0  0  0  0 
  1 25  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.06048074738138

><pIC50 value against TTDC00165>
8

$$$$

          11280715252D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    4.0167   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -2.3292    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2542   -3.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7250   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5917   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9292   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4000   -3.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4292   -1.5417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.6875   -2.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -6.5917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4125   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
  7 11  2  0     0  0
  8  2  1  0     0  0
  9 11  1  0     0  0
 10  7  1  0     0  0
 11 17  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  8  1  0     0  0
 16  5  2  0     0  0
 17 15  1  0     0  0
 18 13  1  0     0  0
 19 23  2  0     0  0
 20 19  1  0     0  0
 21 18  1  0     0  0
 22 18  2  0     0  0
 23 22  1  0     0  0
 24 21  2  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
  8 12  2  0     0  0
 19 24  1  0     0  0
  6 10  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.95860731484177

><pIC50 value against TTDC00165>
6.04575749056067

$$$$

  SciTegic01161211252D

 26 28  0  0  0  0            999 V2000
    3.1197   -4.4229    0.0000 C   0  0
    3.1184   -5.2505    0.0000 C   0  0
    3.8314   -5.6633    0.0000 N   0  0
    4.5507   -5.2499    0.0000 C   0  0
    4.5475   -4.4189    0.0000 N   0  0
    3.8294   -4.0100    0.0000 C   0  0
    5.2656   -5.6618    0.0000 N   0  0
    5.9796   -5.2486    0.0000 C   0  0
    6.6920   -5.6654    0.0000 C   0  0
    7.4057   -5.2529    0.0000 C   0  0
    7.4054   -4.4270    0.0000 C   0  0
    6.6855   -4.0154    0.0000 C   0  0
    5.9748   -4.4302    0.0000 C   0  0
    3.8254   -3.1850    0.0000 C   0  0
    4.4920   -2.6964    0.0000 S   0  0
    4.2334   -1.9130    0.0000 C   0  0
    3.4084   -1.9168    0.0000 N   0  0
    3.1573   -2.7027    0.0000 C   0  0
    2.4384   -3.1075    0.0000 C   0  0
    4.7152   -1.2433    0.0000 C   0  0
    8.1189   -4.0130    0.0000 O   0  0
    8.8343   -4.4238    0.0000 C   0  0
    6.6818   -3.1904    0.0000 O   0  0
    7.3945   -2.7747    0.0000 C   0  0
    8.1203   -5.6652    0.0000 O   0  0
    8.1207   -6.4902    0.0000 C   0  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 12 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 10 25  1  0
  6  1  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00088>
6.62160209905186

><pIC50 value against TTDC00165>
6.1765257708297

$$$$

          11280715072D 1   1.00000     0.00000     0

 35 41  0     0  0            999 V2000
   -1.0875    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4500    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875    3.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583    3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500    3.5333    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5208    0.1833    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1917    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250    2.2958    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2917    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1625   -2.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4542    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125    3.3958    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1833    3.2208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0125    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3750   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -3.6750    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9333    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    3.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208   -4.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6625    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7000    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 19  1  0     0  0
 17 10  1  0     0  0
 18 25  1  0     0  0
 19 13  2  0     0  0
 20  6  2  0     0  0
 21  5  2  0     0  0
 22 12  1  0     0  0
 23 17  2  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
 26 28  1  0     0  0
 27 29  1  0     0  0
 28 18  1  0     0  0
 29 18  1  0     0  0
 30 27  1  0     0  0
 31 11  1  0     0  0
 32 14  1  0     0  0
 33 30  1  0     0  0
 34 31  2  0     0  0
 35 34  1  0     0  0
  6  7  1  0     0  0
 12  8  1  0     0  0
  9 10  2  0     0  0
 35 22  2  0     0  0
 19 23  1  0     0  0
 16 15  2  0     0  0
 26 30  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.0096611452124

><pIC50 value against TTDC00165>
8.09691001300806

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    5.6250   -2.3250    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7250    0.1208    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3917   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2000    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875   -0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0542   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4583   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -0.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0375   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0292   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6875    1.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4042   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2750   -0.1125    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2250   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5083    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2750    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3500    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 13  1  0     0  0
  4  3  2  0     0  0
  5  8  1  0     0  0
  6 10  2  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  6  1  0     0  0
 10 21  1  0     0  0
 11  4  1  0     0  0
 12  1  1  0     0  0
 13 22  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  5  1  0     0  0
 17  1  1  0     0  0
 18  7  1  0     0  0
 19 12  2  0     0  0
 20 12  1  0     0  0
 21 18  1  0     0  0
 22 24  1  0     0  0
 23 17  1  0     0  0
 24 20  2  0     0  0
 25 19  1  0     0  0
 26 30  1  0     0  0
 27 16  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30 23  1  0     0  0
 22 25  2  0     0  0
  7 11  2  0     0  0
  5  9  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00165>
6.63264407897398

$$$$

          11280715442D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    1.9542   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6792   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -2.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0333   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    0.5208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8875    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    0.9208    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4000   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625    0.5208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167    0.3208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6083    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500    1.7583    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8875   -0.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6083    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3208    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0458    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3208    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0333    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.7500    2.1458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7458   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4542    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 14  6  1  0     0  0
 15 10  1  0     0  0
 16  3  2  0     0  0
 17 12  1  0     0  0
 18 10  2  0     0  0
 19 12  2  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24  7  2  0     0  0
 25 27  1  0     0  0
 26 29  1  0     0  0
 27 21  2  0     0  0
 28 22  1  0     0  0
 29 23  2  0     0  0
 30 20  1  0     0  0
 31  9  1  0     0  0
 32 25  1  0     0  0
 33 26  1  0     0  0
 34 24  1  0     0  0
 35 32  1  0     0  0
 36 33  1  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 30 25  2  0     0  0
 34 31  2  0     0  0
 28 26  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
8

$$$$

  SciTegic01181116592D

 31 34  0  0  0  0            999 V2000
   21.1777    1.3167    0.0000 N   0  0
   21.1766    0.4893    0.0000 C   0  0
   21.8914    0.0765    0.0000 N   0  0
   22.6078    0.4898    0.0000 C   0  0
   22.6050    1.3203    0.0000 C   0  0
   21.8896    1.7295    0.0000 C   0  0
   20.4618    0.0774    0.0000 N   0  0
   23.3230    0.0784    0.0000 C   0  0
   23.4065   -0.7399    0.0000 C   0  0
   24.2137   -0.9102    0.0000 N   0  0
   24.6251   -0.1950    0.0000 N   0  0
   24.0720    0.4171    0.0000 C   0  0
   20.4611   -0.7476    0.0000 C   0  0
   19.7407   -1.1569    0.0000 N   0  0
   19.7381   -1.9783    0.0000 C   0  0
   20.4504   -2.3953    0.0000 C   0  0
   21.1670   -1.9846    0.0000 C   0  0
   21.1713   -1.1569    0.0000 C   0  0
   20.4519   -3.2215    0.0000 N   0  0
   19.7337   -3.6295    0.0000 C   0  0
   19.7280   -4.4509    0.0000 C   0  0
   20.4387   -4.8705    0.0000 N   0  0
   21.1569   -4.4625    0.0000 C   0  0
   21.1643   -3.6349    0.0000 C   0  0
   22.7930   -1.2915    0.0000 C   0  0
   22.0085   -1.0360    0.0000 C   0  0
   22.9639   -2.0986    0.0000 C   0  0
   24.2406    1.2247    0.0000 Cl  0  0
   20.4318   -5.6955    0.0000 C   0  0
   21.1428   -6.1139    0.0000 C   0  0
   21.8607   -5.7074    0.0000 O   0  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
 13 18  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 20  1  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  9 10  2  0
 10 11  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 16 19  1  0
 11 12  1  0
  9 25  1  0
 12  8  2  0
 25 26  1  0
  6  1  1  0
 25 27  1  0
  7 13  1  0
 12 28  1  0
 13 14  2  0
 22 29  1  0
  1  2  2  0
 29 30  1  0
  2  7  1  0
 30 31  1  0
M  END

><pIC50 value against TTDC00088>
5.66174276975374

><pIC50 value against TTDC00165>
7.76955107862173

$$$$

          11280715452D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    1.9375   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6667   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0500   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625    0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9083    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6250    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2000    0.9583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0500    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3333    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833    0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7000    0.3583    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0625    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708    1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9083   -0.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6250    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3458    2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7708    0.5208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0500   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7708    2.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917    0.5750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7625   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12 14  1  0     0  0
 13 12  1  0     0  0
 14 18  1  0     0  0
 15  6  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 18 10  1  0     0  0
 19  3  2  0     0  0
 20 24  2  0     0  0
 21 10  2  0     0  0
 22 12  2  0     0  0
 23 13  2  0     0  0
 24 23  1  0     0  0
 25 15  2  0     0  0
 26 15  1  0     0  0
 27 16  1  0     0  0
 28  7  2  0     0  0
 29 30  1  0     0  0
 30 26  2  0     0  0
 31 25  1  0     0  0
 32  9  1  0     0  0
 33 20  1  0     0  0
 34 29  1  0     0  0
 35 28  1  0     0  0
 36 34  1  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 31 29  2  0     0  0
 35 32  2  0     0  0
 16 20  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00165>
8.15490195998574

$$$$

          11280715162D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    2.1417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750    0.0583    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8875   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4500    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375   -0.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9292   -0.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8042   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6250    0.3083    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7083   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9375    0.9750    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0250   -0.1750    0.0000 S   0  0  0  0  0  0           0  0  0
    3.8875    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5958   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5250    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    1.9833    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  8  1  0     0  0
  5 10  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  5  1  0     0  0
 10 16  1  0     0  0
 11  3  1  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14  7  1  0     0  0
 15 12  2  0     0  0
 16 14  1  0     0  0
 17 13  1  0     0  0
 18 13  1  0     0  0
 19 13  1  0     0  0
 20 15  1  0     0  0
 21 12  1  0     0  0
 22 23  1  0     0  0
 23 21  2  0     0  0
  7 11  2  0     0  0
 20 22  2  0     0  0
  4  9  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00165>
8.04575749056067

$$$$

          11280715062D 1   1.00000     0.00000     0

 40 46  0     0  0            999 V2000
   -0.2958    0.2833    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2250    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750    3.6333    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0208    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500    2.3958    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5167    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -2.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9375    3.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9583    3.3208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1833   -3.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3125    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -5.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0750   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5625   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8000   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    3.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083    0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2458   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  2  0     0  0
  5 11  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  8  2  0     0  0
 11 12  2  0     0  0
 12  2  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16  8  1  0     0  0
 17 21  1  0     0  0
 18 25  1  0     0  0
 19 12  1  0     0  0
 20 10  1  0     0  0
 21 26  1  0     0  0
 22 37  1  0     0  0
 23  7  2  0     0  0
 24  6  2  0     0  0
 25 30  1  0     0  0
 26 19  2  0     0  0
 27 18  2  0     0  0
 28  1  1  0     0  0
 29 32  1  0     0  0
 30 34  1  0     0  0
 31 16  2  0     0  0
 32 22  1  0     0  0
 33 18  1  0     0  0
 34 22  1  0     0  0
 35 28  1  0     0  0
 36 31  1  0     0  0
 37 35  1  0     0  0
 38 14  1  0     0  0
 39 31  1  0     0  0
 40 39  1  0     0  0
  4 10  1  0     0  0
 20 36  2  0     0  0
  3  5  2  0     0  0
 13 21  2  0     0  0
  7  9  1  0     0  0
 29 25  1  0     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6

><pIC50 value against TTDC00165>
7.88605664769316

$$$$

          11280715462D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    3.1542   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -1.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1542   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -1.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3000   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -0.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0167   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -4.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8792   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208   -1.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -2.4792    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4208   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -6.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8792    0.8208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1333   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3000   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -6.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -6.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  1  1  0     0  0
 10 11  2  0     0  0
 11  5  1  0     0  0
 12 16  1  0     0  0
 13  4  2  0     0  0
 14  8  1  0     0  0
 15  3  1  0     0  0
 16 19  1  0     0  0
 17 28  1  0     0  0
 18  9  2  0     0  0
 19 25  2  0     0  0
 20 24  1  0     0  0
 21 14  1  0     0  0
 22  6  1  0     0  0
 23  9  1  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 12  1  0     0  0
 27 12  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 15  1  0     0  0
 31 15  1  0     0  0
 32 23  1  0     0  0
 33 30  1  0     0  0
 34 31  1  0     0  0
  3  2  1  0     0  0
  8  7  2  0     0  0
 33 34  1  0     0  0
 20 16  2  0     0  0
 17 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.5499049241284

><pIC50 value against TTDC00165>
8.39794000867204

$$$$

          11280714582D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    4.6750   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -5.8375    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4667   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7167   -6.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1500   -5.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9625   -4.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8542   -6.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7042   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1917   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5292   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7792   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0125   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -7.1292    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 12  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9 10  2  0     0  0
 10  8  1  0     0  0
 11  3  2  0     0  0
 12 21  1  0     0  0
 13 24  1  0     0  0
 14  4  2  0     0  0
 15  4  2  0     0  0
 16  7  1  0     0  0
 17  4  1  0     0  0
 18  6  2  0     0  0
 19 11  1  0     0  0
 20 28  1  0     0  0
 21 29  2  0     0  0
 22 16  1  0     0  0
 23 16  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26  8  1  0     0  0
 27  9  1  0     0  0
 28 19  2  0     0  0
 29 19  1  0     0  0
 30 13  1  0     0  0
  5  3  1  0     0  0
  9  7  1  0     0  0
 25 13  1  0     0  0
 20 12  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.52287874528034

><pIC50 value against TTDC00165>
5.7281583934635

$$$$

          11280715452D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -1.1083    1.6833    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5208    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    2.2958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9333    1.6833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1958    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8083   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667    0.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5000    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2333   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    2.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917    2.5833    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  1  1  0     0  0
  6  5  2  0     0  0
  7  2  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11  4  2  0     0  0
 12 15  3  0     0  0
 13 11  1  0     0  0
 14 20  1  0     0  0
 15 18  1  0     0  0
 16  9  1  0     0  0
 17  7  1  0     0  0
 18 23  2  0     0  0
 19 16  1  0     0  0
 20 17  2  0     0  0
 21 11  1  0     0  0
 22 24  2  0     0  0
 23 25  1  0     0  0
 24 19  1  0     0  0
 25 19  2  0     0  0
 26 21  1  0     0  0
  2  6  1  0     0  0
 10 13  2  0     0  0
  9 14  2  0     0  0
 22 18  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.30102999566398

><pIC50 value against TTDC00165>
6.82390874094432

$$$$

          11280715462D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    1.4917    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125    1.0625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9375    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    1.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2167    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    2.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -2.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6500    1.0583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6458    1.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2125    0.2375    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6458   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6500   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6542    2.7208    0.0000 Br  0  0  0  0  0  0           0  0  0
   -1.3625   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    3.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  7  2  0     0  0
  6  1  2  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  8  2  0     0  0
 10  4  2  0     0  0
 11 15  1  0     0  0
 12  3  2  0     0  0
 13  8  1  0     0  0
 14  2  1  0     0  0
 15 18  2  0     0  0
 16 26  1  0     0  0
 17  5  1  0     0  0
 18 23  1  0     0  0
 19 22  2  0     0  0
 20 13  1  0     0  0
 21  7  1  0     0  0
 22 20  1  0     0  0
 23 20  2  0     0  0
 24 11  1  0     0  0
 25 11  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28 14  1  0     0  0
 29 14  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 10  9  1  0     0  0
  3  5  1  0     0  0
 31 30  1  0     0  0
 15 19  1  0     0  0
 27 16  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.35753547975788

><pIC50 value against TTDC00165>
8.30102999566398

$$$$

          11280715022D 1   1.00000     0.00000     0

 26 31  0     0  0            999 V2000
    3.5292   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417    1.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9167   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000    1.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4875    1.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -1.8250    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2500   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  3  2  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12 10  1  0     0  0
 13  8  1  0     0  0
 14  9  1  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17 13  1  0     0  0
 18  5  2  0     0  0
 19  6  2  0     0  0
 20 16  2  0     0  0
 21 17  2  0     0  0
 22 20  1  0     0  0
 23 14  1  0     0  0
 24 15  1  0     0  0
 25 23  2  0     0  0
 26 24  2  0     0  0
 12 13  2  0     0  0
  4  9  1  0     0  0
 15 14  2  0     0  0
 20 21  1  0     0  0
  7  5  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.85078088734462

><pIC50 value against TTDC00165>
6.98716277529483

$$$$

  CDK    9/16/09,9:45

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.6277   -8.3270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277   -9.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -9.5676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -7.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -8.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -9.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876   -9.5706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   -9.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -8.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804   -7.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436   -9.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922  -10.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413   -9.5676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549   -9.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511   -8.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -7.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4785   -8.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4759   -9.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7625   -9.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616  -10.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115  -11.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873  -11.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715  -10.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  2  0  0  0  0 
  7 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
  2 13  1  0  0  0  0 
  1  4  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  2  0  0  0  0 
 14 15  2  0  0  0  0 
  3  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5  4  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
 12 20  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5  6  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 12  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
7.92081875395237

><pIC50 value against TTDC00165>
6.67778070526608

$$$$

          11280715432D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   -0.8958    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    1.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3208    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1833   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958    3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5375   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8958   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2542   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  7  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11  8  1  0     0  0
 12 16  1  0     0  0
 13 11  1  0     0  0
 14 13  2  0     0  0
 15  6  1  0     0  0
 16 15  2  0     0  0
 17 14  1  0     0  0
 18  2  1  0     0  0
 19  5  1  0     0  0
 20 17  1  0     0  0
 21 22  2  0     0  0
 22 13  1  0     0  0
 23 21  1  0     0  0
  4  3  1  0     0  0
  8 12  2  0     0  0
 17 23  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.52287874528034

><pIC50 value against TTDC00165>
6.74472749489669

$$$$

          11280715542D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
   12.3451   -5.2101    0.0000 C   0  0  3  0  0  0           0  0  0
   11.6308   -4.7902    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9181   -5.1987    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9132   -6.0240    0.0000 N   0  0  3  0  0  0           0  0  0
   11.6272   -6.4393    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3461   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1968   -6.4332    0.0000 S   0  0  3  0  0  0           0  0  0
    9.4792   -6.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6039   -7.1508    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7886   -5.7163    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0596   -4.7978    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7756   -5.2076    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7753   -6.0344    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4905   -6.4441    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2044   -6.0289    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1986   -5.1996    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4829   -4.7937    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9101   -4.7819    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9210   -6.4378    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9252   -7.2627    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6333   -6.0216    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2106   -7.6767    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2145   -8.5010    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9316   -8.9106    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6463   -8.4901    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6389   -7.6672    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5019   -8.9168    0.0000 F   0  0  0  0  0  0           0  0  0
   17.3498   -7.2487    0.0000 O   0  0  0  0  0  0           0  0  0
   18.0678   -7.6551    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9369   -9.7356    0.0000 F   0  0  0  0  0  0           0  0  0
   17.3643   -8.8964    0.0000 F   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  1  6  1  0     0  0
 16 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
  7 10  2  0     0  0
 19 21  2  0     0  0
  3  4  1  0     0  0
 20 22  2  0     0  0
  1 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 26 20  1  0     0  0
 12 13  2  0     0  0
 23 27  1  0     0  0
  1  2  1  0     0  0
 26 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  4  7  1  0     0  0
 24 30  1  0     0  0
 14 15  2  0     0  0
 25 31  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.30539480106643

><pIC50 value against TTDC00165>
6.57348873863543

$$$$

          11280715452D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -1.7833    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625    2.2208    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1125    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1875    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8000   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.5167    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4458    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0583   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    2.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3375   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7833   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.8917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6542   -2.3750    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3250   -1.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0667    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4875   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4875   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.1250    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  7  2  0     0  0
  5 15  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  8  2  0     0  0
 10  9  1  0     0  0
 11  2  1  0     0  0
 12 10  1  0     0  0
 13 25  1  0     0  0
 14 23  1  0     0  0
 15 17  2  0     0  0
 16  3  1  0     0  0
 17 12  1  0     0  0
 18 19  1  0     0  0
 19 16  2  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23 26  2  0     0  0
 24  8  1  0     0  0
 25 24  2  0     0  0
 26 17  1  0     0  0
 27 14  1  0     0  0
  2  4  1  0     0  0
 10 13  2  0     0  0
 11 18  2  0     0  0
  5 14  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
8

$$$$

          11280715082D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    1.4167   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1292   -1.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250    0.5708    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7042   -1.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1292    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1583   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9 13  2  0     0  0
 10 11  1  0     0  0
 11  1  2  0     0  0
 12  8  2  0     0  0
 13  4  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 16  6  1  0     0  0
 17 15  1  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20  5  1  0     0  0
 21 17  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
  8  4  1  0     0  0
  9 12  1  0     0  0
 17 16  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.04575749056067

><pIC50 value against TTDC00165>
6.63827216398241

$$$$

  SciTegic01161211222D

 29 32  0  0  0  0            999 V2000
    0.5542    0.1833    0.0000 C   0  0
    1.3375   -0.0792    0.0000 N   0  0
    0.5542    1.0083    0.0000 C   0  0
    1.8167    0.5833    0.0000 N   0  0
   -0.1625   -0.2292    0.0000 N   0  0
   -0.1625    1.4208    0.0000 C   0  0
    1.6000   -0.8542    0.0000 C   0  0
    1.3375    1.2583    0.0000 C   0  0
   -0.8708    0.9958    0.0000 N   0  0
   -0.8708    0.1833    0.0000 C   0  0
    2.4000   -1.0292    0.0000 C   0  0
    1.0375   -1.4667    0.0000 C   0  0
    1.3000   -2.2542    0.0000 C   0  0
    2.6542   -1.8042    0.0000 C   0  0
   -0.1625    2.2458    0.0000 O   0  0
    2.1000   -2.4292    0.0000 C   0  0
   -1.5875   -0.2292    0.0000 C   0  0
    2.9500   -0.4042    0.0000 Cl  0  0
    0.2375   -1.2917    0.0000 Cl  0  0
   -2.3000    0.1833    0.0000 C   0  0
   -3.0083   -0.2417    0.0000 C   0  0
    2.3625   -3.2042    0.0000 Cl  0  0
    1.6000    2.0458    0.0000 C   0  0
   -3.7208    0.1708    0.0000 C   0  0
   -4.4375   -0.2417    0.0000 O   0  0
   -3.0083    1.4083    0.0000 C   0  0
   -2.3000    0.9958    0.0000 C   0  0
   -3.7250    0.9958    0.0000 C   0  0
    2.4000    2.2083    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  1  1  0
  6  3  1  0
  7  2  1  0
  8  3  1  0
  9 10  1  0
 10  5  2  0
 11  7  2  0
 12  7  1  0
 13 12  2  0
 14 11  1  0
 15  6  2  0
 16 13  1  0
 17 10  1  0
 18 11  1  0
 19 12  1  0
 20 17  1  0
 21 20  2  0
 22 16  1  0
 23  8  1  0
 24 21  1  0
 25 24  1  0
 26 27  2  0
 27 20  1  0
 28 26  1  0
 29 23  1  0
  4  8  2  0
  6  9  1  0
 14 16  2  0
 24 28  2  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
7.22184874961636

$$$$

  SciTegic01161211242D

 31 36  0  0  0  0            999 V2000
    1.6852   -0.3846    0.0000 N   0  0
    3.1796   -0.5190    0.0000 C   0  0
    4.0782   -1.7187    0.0000 C   0  0
    5.2572    1.0399    0.0000 C   0  0
    6.1570   -0.1603    0.0000 C   0  0
    3.7691    0.8603    0.0000 C   0  0
    6.1200    2.2660    0.0000 C   0  0
    7.5758    0.3240    0.0000 C   0  0
    7.5533    1.8239    0.0000 N   0  0
    5.5674   -1.5396    0.0000 C   0  0
    3.7882   -3.1896    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.6395    1.8472    0.0000 C   0  0
    5.0983   -3.9201    0.0000 C   0  0
    6.1979   -2.8998    0.0000 C   0  0
    5.4313   -5.3815    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    7.6304   -3.3410    0.0000 C   0  0
    5.7320    3.4015    0.0000 O   0  0
    8.5570   -0.3668    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
    6.8646   -5.8236    0.0000 C   0  0
    7.9642   -4.8034    0.0000 C   0  0
    2.5495    3.3577    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
    7.1317   -6.9936    0.0000 F   0  0
   11.3029   -1.6191    0.0000 Cl  0  0
   -0.0459    3.2411    0.0000 C   0  0
    1.2181    4.0487    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  4  5  1  0
  2  6  1  0
  4  6  2  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8  9  1  0
  3 10  1  0
  5 10  2  0
  3 11  1  0
  1 12  1  0
  6 13  1  0
 12 13  2  0
 11 14  1  0
 10 15  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 15 18  1  0
  7 19  2  0
  8 20  2  0
  1 22  1  0
 16 23  2  0
 18 24  2  0
 23 24  1  0
 13 25  1  0
 17 26  1  0
 21 26  1  0
 23 27  1  0
 17 29  2  0
 25 30  2  0
 29 30  1  0
 21 31  1  0
 22 31  1  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
7.52287874528034

$$$$

          11280715322D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    1.7292   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -5.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4625   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -4.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1542   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500   -2.0500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9708   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -2.7667    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4042   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6833   -2.0500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2500   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -4.1125    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  1  1  0     0  0
  5  3  2  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  6  2  0     0  0
 11 10  1  0     0  0
 12 11  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16  4  2  0     0  0
 17 13  1  0     0  0
 18 12  2  0     0  0
 19 12  1  0     0  0
 20  9  2  0     0  0
 21 10  1  0     0  0
 22 13  1  0     0  0
 23 20  1  0     0  0
  6  9  1  0     0  0
  5  7  1  0     0  0
 21 23  2  0     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.76955107862173

><pIC50 value against TTDC00165>
6.45593195564972

$$$$

  SciTegic01161211242D

 31 35  0  0  0  0            999 V2000
    0.9400    1.7000    0.0000 N   0  0
    0.6400    0.2000    0.0000 C   0  0
   -0.6000   -0.5000    0.0000 C   0  0
    1.8800   -1.9200    0.0000 C   0  0
    0.6400   -2.6200    0.0000 C   0  0
    1.8800   -0.5000    0.0000 C   0  0
    3.0200   -2.9400    0.0000 C   0  0
    0.9400   -4.1200    0.0000 C   0  0
    2.3900   -4.2600    0.0000 N   0  0
   -0.6000   -1.9200    0.0000 C   0  0
   -1.8500    0.2000    0.0000 N   0  0
    3.0400    0.5000    0.0000 C   0  0
    2.3900    1.8500    0.0000 C   0  0
   -3.0900   -1.9200    0.0000 C   0  0
   -3.0900   -0.5000    0.0000 C   0  0
    0.1354   -5.0103    0.0000 O   0  0
    4.1966   -2.7042    0.0000 O   0  0
   -0.0551    2.8199    0.0000 C   0  0
    4.5400    0.3900    0.0000 C   0  0
   -0.1063    6.7910    0.0000 N   0  0
    3.2300    3.1000    0.0000 C   0  0
    7.9000    1.3399    0.0000 I   0  0
    0.4176    4.2444    0.0000 C   0  0
   -4.3300   -2.6200    0.0000 C   0  0
   -4.3300    0.2000    0.0000 C   0  0
   -0.5790    5.3666    0.0000 C   0  0
   -0.9032    7.6883    0.0000 C   0  0
    5.4000    1.6200    0.0000 C   0  0
    4.7600    2.9900    0.0000 C   0  0
   -5.5800   -1.9200    0.0000 C   0  0
   -5.5800   -0.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  2  6  2  0
  4  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8  9  1  0
  3 10  2  0
  5 10  1  0
  3 11  1  0
  6 12  1  0
  1 13  1  0
 12 13  2  0
 10 14  1  0
 11 15  1  0
 14 15  2  0
  8 16  2  0
  7 17  2  0
  1 18  1  0
 12 19  1  0
 13 21  1  0
 18 23  1  0
 14 24  1  0
 15 25  1  0
 20 26  1  0
 23 26  1  0
 20 27  1  0
 19 28  2  0
 21 29  2  0
 28 29  1  0
 24 30  2  0
 25 31  2  0
 30 31  1  0
M  END

><pIC50 value against TTDC00088>
6.79588001734407

><pIC50 value against TTDC00165>
7.30102999566398

$$$$

          11280715432D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    2.5750    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1417    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292   -2.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5750    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -3.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917    0.2833    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2792    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2875   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.9875    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 11  2  0     0  0
  6  9  1  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9 17  1  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
 12 24  1  0     0  0
 13  4  1  0     0  0
 14  7  1  0     0  0
 15 14  2  0     0  0
 16 19  1  0     0  0
 17 20  2  0     0  0
 18  8  1  0     0  0
 19 18  2  0     0  0
 20 18  1  0     0  0
 21 10  1  0     0  0
 22  6  1  0     0  0
 23  6  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 21  1  0     0  0
 29 27  1  0     0  0
 30 26  1  0     0  0
 10 15  1  0     0  0
  3  5  1  0     0  0
 30 29  1  0     0  0
 16  9  2  0     0  0
 25 12  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.55284196865778

><pIC50 value against TTDC00165>
9

$$$$

          11280715062D 1   1.00000     0.00000     0

 31 36  0     0  0            999 V2000
    2.2292   -1.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7500   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000    1.5958    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5042   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750    0.3583    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0417    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625    1.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5667    1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8375   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0875   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  2  0     0  0
  5 11  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  8  2  0     0  0
 11 12  2  0     0  0
 12  2  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16  8  1  0     0  0
 17 20  1  0     0  0
 18 12  1  0     0  0
 19 10  1  0     0  0
 20 23  1  0     0  0
 21  7  2  0     0  0
 22  6  2  0     0  0
 23 18  2  0     0  0
 24  1  1  0     0  0
 25 16  2  0     0  0
 26 25  1  0     0  0
 27 14  1  0     0  0
 28 25  1  0     0  0
 29 30  1  0     0  0
 30 24  1  0     0  0
 31 28  1  0     0  0
  4 10  1  0     0  0
 19 26  2  0     0  0
  3  5  2  0     0  0
 13 20  2  0     0  0
  7  9  1  0     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.99567862621736

><pIC50 value against TTDC00165>
7.61978875828839

$$$$

          11280714582D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    4.6750   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9625   -4.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7042   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5292   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1917   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0125   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  1  2  0     0  0
  8  9  2  0     0  0
  9  7  1  0     0  0
 10  3  2  0     0  0
 11 16  1  0     0  0
 12  6  1  0     0  0
 13  5  2  0     0  0
 14 12  1  0     0  0
 15 12  1  0     0  0
 16 15  1  0     0  0
 17 14  1  0     0  0
 18  7  1  0     0  0
 19  8  1  0     0  0
 20 10  1  0     0  0
 21 11  1  0     0  0
 22 20  1  0     0  0
 23 20  2  0     0  0
 24 23  1  0     0  0
 25 22  2  0     0  0
 26 24  2  0     0  0
  4  3  1  0     0  0
  6  8  1  0     0  0
 17 11  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.89279003035213

><pIC50 value against TTDC00165>
5.35556141053216

$$$$

          11280715062D 1   1.00000     0.00000     0

 25 30  0     0  0            999 V2000
    0.8542    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917    1.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4917   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667    0.5958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2125   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    1.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542    1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9875    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  7  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12  7  1  0     0  0
 13 12  2  0     0  0
 14 11  1  0     0  0
 15 10  1  0     0  0
 16 11  2  0     0  0
 17 14  1  0     0  0
 18  4  2  0     0  0
 19  5  2  0     0  0
 20 16  1  0     0  0
 21 15  2  0     0  0
 22 12  1  0     0  0
 23 13  1  0     0  0
 24 22  2  0     0  0
 25 24  1  0     0  0
  5  6  1  0     0  0
 13  8  1  0     0  0
  9 10  2  0     0  0
 23 25  2  0     0  0
 16 21  1  0     0  0
 20 17  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.19382002601611

><pIC50 value against TTDC00165>
7.65757731917779

$$$$

          11280715022D 1   1.00000     0.00000     0

 27 32  0     0  0            999 V2000
    2.7292   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1750   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9292   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3917   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    1.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3042    1.2583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3750   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1250   -1.7000    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2292   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -1.3417    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  4  1  0     0  0
  8  5  1  0     0  0
  9  7  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 11  1  0     0  0
 15 10  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18  7  2  0     0  0
 19  8  2  0     0  0
 20 16  2  0     0  0
 21  1  1  0     0  0
 22 17  2  0     0  0
 23 12  1  0     0  0
 24 20  1  0     0  0
 25 13  1  0     0  0
 26 27  1  0     0  0
 27 25  2  0     0  0
  6 12  1  0     0  0
 10  5  1  0     0  0
 23 26  2  0     0  0
 14 15  2  0     0  0
  8  9  1  0     0  0
 20 22  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.85387196432176

><pIC50 value against TTDC00165>
7.3767507096021

$$$$

  CDK    9/16/09,10:4

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.5223  -12.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234  -13.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086  -14.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104  -12.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950  -12.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916  -13.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724  -14.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520  -13.7193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555  -12.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793  -12.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577  -12.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702  -14.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838  -11.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716  -11.2290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451  -11.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573  -11.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739  -11.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856  -11.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815  -10.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -9.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510  -10.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021  -11.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368  -12.4835    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -9.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077  -10.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188   -9.9669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136   -9.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913   -8.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831   -9.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 23  1  0  0  0  0 
  9 11  2  0  0  0  0 
 19 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
  7 12  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 
 10 13  2  0  0  0  0 
 27 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.44369749923271

><pIC50 value against TTDC00165>
8

$$$$

          11280715322D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    4.9375   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -8.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -7.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -5.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3792   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4875   -5.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1417   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -7.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -5.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042   -7.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13  3  2  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16 12  2  0     0  0
 17 12  1  0     0  0
 18  7  2  0     0  0
 19 14  1  0     0  0
 20 22  1  0     0  0
 21 16  1  0     0  0
 22 17  2  0     0  0
 23  9  1  0     0  0
 24 19  1  0     0  0
 25 20  1  0     0  0
 26 18  1  0     0  0
 27 24  2  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 28  2  0     0  0
 31 27  1  0     0  0
 32 30  1  0     0  0
  4  8  1  0     0  0
  5  7  1  0     0  0
 21 20  2  0     0  0
 23 26  2  0     0  0
 32 31  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.02227639471115

><pIC50 value against TTDC00165>
6.51286162452281

$$$$

          11280715442D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    1.7000    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    0.4750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1792    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000    1.5583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0000    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2333   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3375   -0.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4542   -2.1417    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2458    1.7083    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6625   -0.7750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3000   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4000    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3875    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  8  2  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11  7  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  9  1  0     0  0
 15  9  2  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18  6  2  0     0  0
 19  3  1  0     0  0
 20 11  2  0     0  0
 21 15  1  0     0  0
 22 14  1  0     0  0
 23 16  1  0     0  0
 24 17  1  0     0  0
 25 27  2  0     0  0
 26 28  1  0     0  0
 27 15  1  0     0  0
 28 17  2  0     0  0
 29 14  2  0     0  0
 30 16  1  0     0  0
  5  4  2  0     0  0
 29 25  1  0     0  0
 12 13  2  0     0  0
 30 26  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.48148606012211

><pIC50 value against TTDC00165>
6.09151498112135

$$$$

          11280714562D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    2.7417   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    1.0583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1500    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -2.6792    0.0000 N   0  3  0  0  0  0           0  0  0
    3.4042    0.2833    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4625   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0375   -3.5042    0.0000 O   0  5  0  0  0  0           0  0  0
    7.7500   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    1.7333    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  1  2  0     0  0
  5 10  1  0     0  0
  6  1  1  0     0  0
  7  9  2  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10 12  1  0     0  0
 11  8  1  0     0  0
 12 16  2  0     0  0
 13 19  1  0     0  0
 14  5  1  0     0  0
 15  5  2  0     0  0
 16 11  1  0     0  0
 17  3  1  0     0  0
 18  9  1  0     0  0
 19 18  2  0     0  0
 20  4  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 16  1  0     0  0
 24 17  1  0     0  0
  3  2  2  0     0  0
 13  8  2  0     0  0
 10 21  2  0     0  0
M  CHG  2   5   1  14  -1
M  END

><pIC50 value against TTDC00088>
6.09691001300806

><pIC50 value against TTDC00165>
5.79588001734407

$$$$

  CDK    9/16/09,10:4

 27 29  0  0  0  0  0  0  0  0999 V2000
   -4.0632  -18.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644  -18.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497  -19.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515  -17.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363  -18.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329  -18.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137  -19.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935  -18.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969  -18.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205  -17.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839  -17.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114  -20.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251  -16.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131  -16.4094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965  -16.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157  -16.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320  -16.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437  -16.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396  -15.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179  -15.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093  -15.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600  -16.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777  -17.6637    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510  -15.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681  -15.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798  -15.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968  -15.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 23  1  0  0  0  0 
  9 11  2  0  0  0  0 
 19 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  7 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.58502665202918

><pIC50 value against TTDC00165>
7.69897000433602

$$$$

          05270816392D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -1.4212  -23.1883    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.9751  -20.3718    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9763  -21.2018    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2613  -21.6159    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5399  -21.2013    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5430  -20.3678    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2633  -19.9579    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8285  -19.9506    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1100  -20.3608    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1060  -21.1881    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3955  -19.9434    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6769  -20.3536    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6291  -20.6225    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0724  -20.0105    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2190  -21.3411    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5881  -21.1738    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1346  -21.7883    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8753  -22.5704    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0643  -22.7344    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4787  -22.1187    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2387  -23.1135    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5671  -23.8699    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9490  -24.4160    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2389  -23.9969    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.2457  -24.8213    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4137  -23.9939    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.6935  -21.6145    0.0000 F   0  0  0  0  0  0           0  0  0
 15 13  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
  2  3  2  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 18  1  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
  9 11  1  0     0  0
  3  4  1  0     0  0
 11 12  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24  1  1  0     0  0
 12 16  1  0     0  0
 24 25  2  0     0  0
  6  7  2  0     0  0
 24 26  2  0     0  0
  7  2  1  0     0  0
  3 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00165>
5.52287874528034

$$$$

  SciTegic01161211242D

 32 37  0  0  0  0            999 V2000
    2.1595    0.3808    0.0000 N   0  0
    3.6289    0.6939    0.0000 C   0  0
    4.8412   -0.1876    0.0000 C   0  0
    5.1547    2.7959    0.0000 C   0  0
    6.3683    1.9143    0.0000 C   0  0
    3.7857    2.1857    0.0000 C   0  0
    5.6178    4.2218    0.0000 C   0  0
    7.5813    2.7953    0.0000 C   0  0
    7.1178    4.2218    0.0000 N   0  0
    6.2115    0.4225    0.0000 C   0  0
    4.9976   -1.6787    0.0000 N   0  0
    1.4095    1.6798    0.0000 C   0  0
    2.4154    2.7958    0.0000 C   0  0
    7.2149   -0.6915    0.0000 C   0  0
    6.4649   -1.9905    0.0000 C   0  0
    0.0000    2.1929    0.0000 C   0  0
    4.9123    5.1926    0.0000 O   0  0
    8.7225    2.4244    0.0000 O   0  0
   -2.1595    0.3808    0.0000 N   0  0
    1.8991   -1.0964    0.0000 C   0  0
    2.1119    4.2352    0.0000 C   0  0
   -1.4095    1.6798    0.0000 C   0  0
   11.9638    1.0735    0.0000 Cl  0  0
    8.7138   -0.6908    0.0000 C   0  0
    7.2138   -3.2889    0.0000 C   0  0
   -0.4090    3.6064    0.0000 C   0  0
    0.6700    4.6485    0.0000 C   0  0
   -1.8991   -1.0964    0.0000 C   0  0
    0.7500   -2.0606    0.0000 C   0  0
    9.4638   -1.9898    0.0000 C   0  0
    8.7138   -3.2889    0.0000 C   0  0
   -0.7500   -2.0606    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  4  5  1  0
  2  6  1  0
  4  6  2  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8  9  1  0
  3 10  1  0
  5 10  2  0
  3 11  1  0
  1 12  1  0
  6 13  1  0
 12 13  2  0
 10 14  1  0
 11 15  1  0
 14 15  2  0
 12 16  1  0
  7 17  2  0
  8 18  2  0
  1 20  1  0
 13 21  1  0
 16 22  1  0
 19 22  1  0
 14 24  1  0
 15 25  1  0
 16 26  2  0
 21 27  2  0
 26 27  1  0
 19 28  1  0
 20 29  1  0
 24 30  2  0
 25 31  2  0
 30 31  1  0
 28 32  1  0
 29 32  1  0
M  END

><pIC50 value against TTDC00088>
6.69897000433602

><pIC50 value against TTDC00165>
7.09691001300806

$$$$

          11280715172D 1   1.00000     0.00000     0

 30 36  0     0  0            999 V2000
   -1.2000   -1.2625    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7125   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -1.0667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9875   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -2.2417    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.7000   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    2.0583    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0083    1.7708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7000   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4083   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -0.3625    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  4  1  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10  3  2  0     0  0
 11  1  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 10  1  0     0  0
 15 12  1  0     0  0
 16  1  1  0     0  0
 17 11  1  0     0  0
 18  8  2  0     0  0
 19  7  2  0     0  0
 20 21  1  0     0  0
 21 16  1  0     0  0
 22 13  1  0     0  0
 23 14  1  0     0  0
 24 15  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 16  1  0     0  0
 28 17  2  0     0  0
 29 23  2  0     0  0
 30 24  2  0     0  0
  6 13  1  0     0  0
 17 20  1  0     0  0
 10  5  1  0     0  0
 26 22  2  0     0  0
 14 15  2  0     0  0
  8  9  1  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.65955588515988

><pIC50 value against TTDC00165>
7.74472749489669

$$$$

          11280714592D 1   1.00000     0.00000     0

 26 30  0     0  0            999 V2000
    2.8667   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1042   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -2.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8292   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500    0.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8792   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -0.2375    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  2  0     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11  4  2  0     0  0
 12 10  2  0     0  0
 13  4  1  0     0  0
 14 11  1  0     0  0
 15 13  2  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18  9  1  0     0  0
 19 10  1  0     0  0
 20 12  1  0     0  0
 21 13  1  0     0  0
 22 15  1  0     0  0
 23 19  2  0     0  0
 24 23  1  0     0  0
 25 21  2  0     0  0
 26 25  1  0     0  0
  7  6  1  0     0  0
  9 12  1  0     0  0
 15 14  1  0     0  0
 24 20  2  0     0  0
 26 22  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.70996538863748

><pIC50 value against TTDC00165>
5.90308998699194

$$$$

          11280715452D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -1.2875    2.1000    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7000    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208    2.1000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7458    2.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3750    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9833   -0.4000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9833   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -1.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0625    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -1.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -2.0125    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7250   -2.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4000   -1.3292    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.4083   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125    3.1708    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  1  1  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8 12  1  0     0  0
  9  7  2  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
 12 17  1  0     0  0
 13 15  1  0     0  0
 14 10  1  0     0  0
 15  5  2  0     0  0
 16 23  1  0     0  0
 17 18  2  0     0  0
 18 14  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21  8  1  0     0  0
 22  7  1  0     0  0
 23 22  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 18  1  0     0  0
 27 15  1  0     0  0
  2  6  1  0     0  0
 11 13  2  0     0  0
 10 16  2  0     0  0
 12 24  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.30102999566398

><pIC50 value against TTDC00165>
7.52287874528034

$$$$

          11280715452D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    1.7667   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -2.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5000   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -2.1125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2208   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    0.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0750    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625    1.0208    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2125   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7958    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6500    0.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5375    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9375    1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0750   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5000    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2208    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250    0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9333   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7958    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5000    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2208    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9208    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12 13  1  0     0  0
 13 16  1  0     0  0
 14  6  1  0     0  0
 15 12  1  0     0  0
 16 10  1  0     0  0
 17  3  2  0     0  0
 18 10  2  0     0  0
 19 12  2  0     0  0
 20 15  1  0     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23  7  2  0     0  0
 24 26  1  0     0  0
 25 20  2  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28  9  1  0     0  0
 29 24  1  0     0  0
 30 23  1  0     0  0
 31 15  2  0     0  0
 32 31  1  0     0  0
 33 32  2  0     0  0
 34 25  1  0     0  0
 35 29  1  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 27 24  2  0     0  0
 30 28  2  0     0  0
 25 33  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
8.15490195998574

$$$$

          11280715302D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    0.3875   -2.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0542   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2292   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -2.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0917   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6167   -1.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4375   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7500   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5167   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6292   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8125   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -0.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9167   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7 14  1  0     0  0
  8  6  2  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 10  2  0     0  0
 14  9  1  0     0  0
 15  2  2  0     0  0
 16  7  2  0     0  0
 17 18  1  0     0  0
 18 13  1  0     0  0
 19  1  1  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22  9  2  0     0  0
 23 17  1  0     0  0
 24 19  1  0     0  0
 25 20  2  0     0  0
 26 23  1  0     0  0
 27 23  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 24 21  1  0     0  0
  3  4  2  0     0  0
 22 25  1  0     0  0
 12 13  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.01322826573375

><pIC50 value against TTDC00165>
7.18708664335714

$$$$

  SciTegic01161211222D

 35 40  0  0  0  0            999 V2000
   -1.1463   -0.0362    0.0000 C   0  0
   -0.4564   -0.0466    0.0000 C   0  0
    0.1837   -0.3715    0.0000 C   0  0
   -0.4972   -0.4932    0.0000 C   0  0
    0.7773    0.1096    0.0000 C   0  0
    0.1511   -1.2148    0.0000 C   0  0
   -0.4837   -1.2459    0.0000 C   0  0
   -2.6014    2.0125    0.0000 N   0  0
   -2.6026    1.1852    0.0000 C   0  0
   -1.8878    0.7723    0.0000 N   0  0
   -1.8896    2.4253    0.0000 C   0  0
   -1.1742    2.0162    0.0000 C   0  0
   -1.1734    1.1893    0.0000 C   0  0
   -0.4581    0.7784    0.0000 N   0  0
    0.2569    1.1931    0.0000 C   0  0
    0.2521    2.0231    0.0000 C   0  0
   -0.4638    2.4303    0.0000 C   0  0
    0.9730    0.7834    0.0000 O   0  0
   -3.3174    0.7732    0.0000 N   0  0
   -3.3180   -0.0518    0.0000 C   0  0
   -4.0329   -0.4621    0.0000 C   0  0
   -4.0339   -1.2864    0.0000 C   0  0
   -3.3193   -1.7003    0.0000 C   0  0
   -2.6021   -1.2839    0.0000 C   0  0
   -2.6046   -0.4610    0.0000 C   0  0
   -3.3188   -2.5253    0.0000 N   0  0
   -4.0335   -2.9388    0.0000 C   0  0
   -4.0350   -3.7602    0.0000 C   0  0
   -3.3221   -4.1762    0.0000 C   0  0
   -2.6061   -3.7645    0.0000 C   0  0
   -2.6029   -2.9369    0.0000 C   0  0
   -3.3248   -5.0012    0.0000 C   0  0
   -2.6117   -5.4160    0.0000 C   0  0
   -1.8959   -5.0058    0.0000 C   0  0
   -1.1828   -5.4206    0.0000 O   0  0
 16 17  2  0
 17 12  1  0
  1  2  1  0
 15 18  2  0
  8  9  2  0
  9 19  1  0
  2  3  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 10 13  2  0
 21 22  1  0
  1  4  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
  4  5  1  0
 23 26  1  0
 26 27  1  0
  5  3  1  0
 12 13  1  0
  3  6  1  0
 13 14  1  0
  6  7  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 14 15  1  0
 29 32  1  0
  7  4  1  0
 32 33  1  0
 15 16  1  0
 33 34  1  0
 34 35  1  0
 14  2  1  0
M  END

><pIC50 value against TTDC00088>
6.78251605578609

><pIC50 value against TTDC00165>
8.09691001300806

$$$$

  CDK    9/16/09,9:45

 30 34  0  0  0  0  0  0  0  0999 V2000
   15.2322  -26.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2322  -27.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9459  -27.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9459  -26.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6642  -26.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6607  -27.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3726  -27.6610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0927  -27.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0962  -26.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3796  -26.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8040  -27.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3680  -28.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5186  -27.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8049  -27.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8086  -26.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0957  -26.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3810  -26.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3837  -27.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0971  -27.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6679  -26.0097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6688  -25.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9586  -24.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2431  -25.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2422  -26.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9569  -26.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5304  -24.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7021  -28.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9524  -29.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7765  -29.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0355  -28.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0 
 14 15  2  0  0  0  0 
  3  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5  4  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
 20 21  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5  6  2  0  0  0  0 
  8 11  2  0  0  0  0 
 20 25  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 17 20  1  0  0  0  0 
  7 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
 12 27  1  0  0  0  0 
  1  2  1  0  0  0  0 
  2 13  1  0  0  0  0 
  1  4  2  0  0  0  0 
 13 14  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 12  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
7.85387196432176

><pIC50 value against TTDC00165>
8.15490195998574

$$$$

  CDK    9/16/09,10:5

 29 33  0  0  0  0  0  0  0  0999 V2000
   -4.2809  -17.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2809  -18.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686  -18.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686  -16.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563  -17.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564  -18.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747  -18.4079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917  -17.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747  -17.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197  -19.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196  -16.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365  -16.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364  -15.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214  -14.9594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064  -15.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688  -14.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318  -15.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691  -16.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675  -17.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174  -17.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182  -16.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001  -16.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157  -16.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556  -16.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737  -15.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518  -15.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9968  -16.9215    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8769  -16.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586  -16.6975    0.0000 O   0  0  0  0  0  0  0  0  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 11  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 22  1  0  0  0  0 
 21 18  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  4  2  0  0  0  0 
  7 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 21 26  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
  1 27  1  0  0  0  0 
  1  4  1  0  0  0  0 
 24 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.47237009912866

><pIC50 value against TTDC00165>
5.96657624451305

$$$$

          11280715082D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    1.4167   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1292   -1.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7208   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4375   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250    0.5708    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7042   -1.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1292    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1583   -1.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8417    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9 15  2  0     0  0
 10 11  1  0     0  0
 11  1  2  0     0  0
 12  8  2  0     0  0
 13  7  2  0     0  0
 14  6  1  0     0  0
 15  4  1  0     0  0
 16  2  2  0     0  0
 17 13  1  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20  5  1  0     0  0
 21 17  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
  8  4  1  0     0  0
  9 12  1  0     0  0
 17 14  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.56863623584101

><pIC50 value against TTDC00165>
6.50863830616573

$$$$

  Mrv0541 04051115152D          

 18 20  0  0  0  0            999 V2000
   -1.9364   -0.4272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -1.6467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -1.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713    0.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.3118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233    1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -0.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  0  0  0  0
 18  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 18 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 15  1  0  0  0  0
 17 18  2  0  0  0  0
M  END

><pIC50 value against TTDC00088>
7.45593195564972

><pIC50 value against TTDC00165>
6.52287874528034

$$$$

          11280715062D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    0.6917   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -2.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9875   -1.2917    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1000   -3.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2750   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -0.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4125   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    0.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5792   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042   -0.5750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7833   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6917   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2750   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.8417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  6  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  7  2  0     0  0
  9  1  1  0     0  0
 10 20  2  0     0  0
 11 24  2  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  2  1  0     0  0
 15  8  1  0     0  0
 16  3  1  0     0  0
 17  5  1  0     0  0
 18 14  2  0     0  0
 19 18  1  0     0  0
 20 26  1  0     0  0
 21 25  2  0     0  0
 22  9  2  0     0  0
 23 15  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 26 23  2  0     0  0
 27 29  1  0     0  0
 28 30  1  0     0  0
 29 16  1  0     0  0
 30 27  1  0     0  0
 31 28  1  0     0  0
  4  5  2  0     0  0
 11  8  1  0     0  0
 17 19  2  0     0  0
 10 21  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.39794000867204

><pIC50 value against TTDC00165>
5.50863830616573

$$$$

  SciTegic          2D

 24 27  0  0  0  0            999 V2000
    2.0722   -7.7409    0.0000 C   0  0
    2.3271   -6.9562    0.0000 O   0  0
    1.7751   -6.3432    0.0000 C   0  0
    0.9681   -6.5147    0.0000 C   0  0
    0.4161   -5.9016    0.0000 C   0  0
    0.6710   -5.1170    0.0000 C   0  0
    1.4780   -4.9454    0.0000 C   0  0
    1.7329   -4.1608    0.0000 N   0  0
    1.1809   -3.5477    0.0000 C   0  0
    0.3739   -3.7192    0.0000 N   0  0
   -0.1781   -3.1062    0.0000 C   0  0
    0.0768   -2.3215    0.0000 C   0  0
    0.8838   -2.1500    0.0000 C   0  0
    1.4358   -2.7631    0.0000 N   0  0
    1.1387   -1.3654    0.0000 C   0  0
    0.6538   -0.6979    0.0000 C   0  0
    1.1387   -0.0305    0.0000 N   0  0
    1.9233   -0.2854    0.0000 N   0  0
    2.6378    0.1271    0.0000 N   0  0
    3.3523   -0.2854    0.0000 C   0  0
    3.3523   -1.1104    0.0000 C   0  0
    2.6378   -1.5229    0.0000 C   0  0
    1.9233   -1.1104    0.0000 C   0  0
    2.0300   -5.5585    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 15 23  2  0
 18 23  1  0
  7 24  2  0
  3 24  1  0
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00165>
7.22184874961636

$$$$

          11280715062D 1   1.00000     0.00000     0

 28 33  0     0  0            999 V2000
    2.0542   -2.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    1.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3917   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -0.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875    0.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2792    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2667   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4 10  1  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  9  2  0     0  0
 11 12  2  0     0  0
 12  1  1  0     0  0
 13 10  1  0     0  0
 14 19  1  0     0  0
 15  9  1  0     0  0
 16 13  1  0     0  0
 17 14  1  0     0  0
 18 16  1  0     0  0
 19 15  2  0     0  0
 20  6  2  0     0  0
 21  7  2  0     0  0
 22  1  1  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
 25 16  1  0     0  0
 26 15  1  0     0  0
 27 28  1  0     0  0
 28 24  2  0     0  0
  5 11  1  0     0  0
 23 27  2  0     0  0
  3  4  2  0     0  0
 13 14  2  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.57348873863543

><pIC50 value against TTDC00165>
7.34678748622466

$$$$

  SciTegic01161211233D

 31 33  0  0  0  0            999 V2000
   10.6081  -12.2850    0.0000 C   0  0
   11.0787  -12.9626    0.0000 N   0  0
   11.1072  -11.6281    0.0000 C   0  0
   11.8862  -11.8996    0.0000 N   0  0
   11.8683  -12.7232    0.0000 C   0  0
   12.5714  -13.1486    0.0000 C   0  0
   12.6031  -11.5032    0.0000 C   0  0
   10.6875  -10.9083    0.0000 C   0  0
   11.1040  -10.1854    0.0000 C   0  0
   10.6850   -9.4661    0.0000 C   0  0
    9.8509   -9.4692    0.0000 N   0  0
    9.4376  -10.1976    0.0000 C   0  0
    9.8590  -10.9140    0.0000 N   0  0
    8.6126  -10.2041    0.0000 N   0  0
    8.2057  -10.9217    0.0000 C   0  0
    7.3805  -10.9238    0.0000 C   0  0
    6.9736  -11.6406    0.0000 C   0  0
    7.3917  -12.3529    0.0000 C   0  0
    8.2210  -12.3438    0.0000 C   0  0
    8.6241  -11.6264    0.0000 C   0  0
    6.9858  -13.0711    0.0000 S   0  0
    6.5667  -13.7833    0.0000 C   0  0
    7.7004  -13.4833    0.0000 O   0  0
    6.2718  -12.6576    0.0000 O   0  0
    5.7417  -13.7765    0.0000 C   0  0
    5.3267  -14.4876    0.0000 C   0  0
    4.5017  -14.4837    0.0000 N   0  0
    4.0858  -15.1962    0.0000 C   0  0
    4.0926  -13.7673    0.0000 C   0  0
   13.3098  -11.9288    0.0000 C   0  0
   12.6183  -10.6783    0.0000 C   0  0
 14 15  1  0
  3  1  2  0
 15 16  2  0
  3  8  1  0
 16 17  1  0
  1  2  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 18 21  1  0
  4  5  1  0
 21 22  1  0
 10 11  2  0
 21 23  2  0
  2  5  2  0
 21 24  2  0
 11 12  1  0
 22 25  1  0
  5  6  1  0
 25 26  1  0
 12 13  2  0
 26 27  1  0
 13  8  1  0
 27 28  1  0
  4  3  1  0
 27 29  1  0
 12 14  1  0
  7 30  1  0
  7  4  1  0
  7 31  1  0
M  END

><pIC50 value against TTDC00088>
7.44369749923271

><pIC50 value against TTDC00165>
6.85387196432176

$$$$

          11280715552D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   11.3675   -6.8880    0.0000 C   0  0  3  0  0  0           0  0  0
   10.6531   -6.4681    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9405   -6.8766    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9355   -7.7019    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6495   -8.1172    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3684   -7.7071    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2192   -8.1111    0.0000 S   0  0  3  0  0  0           0  0  0
    8.5015   -8.5154    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6263   -8.8287    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8110   -7.3942    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0804   -6.4728    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7964   -6.8826    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7962   -7.7094    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5113   -8.1191    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2252   -7.7039    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2195   -6.8746    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5037   -6.4687    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9309   -6.4569    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9418   -8.1128    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9460   -8.9377    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6542   -7.6966    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2314   -9.3517    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2353  -10.1760    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9524  -10.5856    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6671  -10.1651    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6597   -9.3422    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3707   -8.9237    0.0000 O   0  0  0  0  0  0           0  0  0
   17.0886   -9.3301    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9577  -11.4106    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  1  6  1  0     0  0
 16 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
  7 10  2  0     0  0
 19 21  2  0     0  0
  3  4  1  0     0  0
 20 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 11 12  1  0     0  0
 23 24  2  0     0  0
  5  6  1  0     0  0
 24 25  1  0     0  0
 12 13  2  0     0  0
 25 26  2  0     0  0
 26 20  1  0     0  0
  1  2  1  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  4  7  1  0     0  0
 24 29  1  0     0  0
 11  1  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.07572071393812

><pIC50 value against TTDC00165>
7.67778070526608

$$$$

          11280715082D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    1.4167   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1292   -1.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7208   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4375   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250    0.5708    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7042   -1.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1292    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1583   -1.9042    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.8417    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9 15  2  0     0  0
 10 11  1  0     0  0
 11  1  2  0     0  0
 12  8  2  0     0  0
 13  7  2  0     0  0
 14  6  1  0     0  0
 15  4  1  0     0  0
 16  2  2  0     0  0
 17 13  1  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20  5  1  0     0  0
 21 17  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
  8  4  1  0     0  0
  9 12  1  0     0  0
 17 14  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00165>
6.43179827593301

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   11.5667    2.1458    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2875    2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8542    2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2875    3.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8542    3.3750    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0042    2.1458    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1417    2.1458    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5667    3.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0000    3.7958    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.1417    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -1.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7125   -1.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2792   -1.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0000   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0042    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4292   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4292    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8542    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8542    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4250    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7125   -0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2917    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7167    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7250    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2917    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0042   -0.3292    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  2  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11 16  1  0     0  0
 12 17  1  0     0  0
 13 14  1  0     0  0
 14 12  1  0     0  0
 15  6  1  0     0  0
 16 20  1  0     0  0
 17 11  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 12  1  0     0  0
 23 13  1  0     0  0
 24 13  1  0     0  0
 25 15  2  0     0  0
 26 15  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  4  8  2  0     0  0
 21 16  2  0     0  0
 28 29  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.30102999566398

><pIC50 value against TTDC00165>
7

$$$$

          11280715442D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    1.1000   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1708   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7458    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4708    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    0.7958    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0333    1.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5375   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208    0.7958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8667    0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7458   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6083    2.0333    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4708    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4542    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1750    0.7833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8875   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542    0.8208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6000   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9 14  1  0     0  0
 10  5  2  0     0  0
 11 13  1  0     0  0
 12  9  1  0     0  0
 13 10  1  0     0  0
 14 16  1  0     0  0
 15  6  1  0     0  0
 16 11  1  0     0  0
 17  3  2  0     0  0
 18  9  2  0     0  0
 19 11  2  0     0  0
 20 12  2  0     0  0
 21 15  1  0     0  0
 22 15  2  0     0  0
 23 12  1  0     0  0
 24  7  2  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 27 21  2  0     0  0
 28 10  1  0     0  0
 29 25  1  0     0  0
 30 24  1  0     0  0
 31 29  1  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 27 25  1  0     0  0
 30 28  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.04575749056067

><pIC50 value against TTDC00165>
6.61978875828839

$$$$

          11280715252D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    0.2750   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -3.7625    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4833   -4.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9792   -4.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9042   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1917   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -4.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6875   -2.9667    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.0583   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9083   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -5.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7375   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7500   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  9  1  0     0  0
  6  3  1  0     0  0
  7 11  2  0     0  0
  8  2  1  0     0  0
  9 11  1  0     0  0
 10  7  1  0     0  0
 11 17  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  8  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 14  1  0     0  0
 18 16  1  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 21 13  1  0     0  0
 22 18  1  0     0  0
 23 18  1  0     0  0
  8 12  2  0     0  0
  5 10  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.60205999132796

><pIC50 value against TTDC00165>
5.52432881167557

$$$$

          11280714592D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
    2.8667   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1042   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -2.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1042   -1.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8292   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500    0.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3625   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -0.2375    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  2  0     0  0
  9  4  2  0     0  0
 10  8  1  0     0  0
 11  9  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14 12  2  0     0  0
 15 13  2  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18 11  1  0     0  0
 19 10  1  0     0  0
 20 12  1  0     0  0
 21 13  1  0     0  0
 22 15  1  0     0  0
 23 14  1  0     0  0
 24 21  2  0     0  0
 25 20  2  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
  7  6  1  0     0  0
 10 14  1  0     0  0
 15 11  1  0     0  0
 26 23  2  0     0  0
 27 22  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.23657200643706

><pIC50 value against TTDC00165>
6.05060999335509

$$$$

  SciTegic01181116592D

 21 23  0  0  0  0            999 V2000
   -4.0139   -2.4250    0.0000 N   0  0
   -4.0151   -3.2523    0.0000 C   0  0
   -3.3003   -3.6652    0.0000 N   0  0
   -2.5838   -3.2519    0.0000 C   0  0
   -2.5867   -2.4213    0.0000 C   0  0
   -3.3021   -2.0122    0.0000 C   0  0
   -4.7299   -3.6643    0.0000 N   0  0
   -1.8687   -3.6632    0.0000 C   0  0
   -1.7852   -4.4816    0.0000 C   0  0
   -0.9780   -4.6519    0.0000 N   0  0
   -0.5666   -3.9367    0.0000 N   0  0
   -1.1196   -3.3246    0.0000 C   0  0
   -4.7305   -4.4893    0.0000 C   0  0
   -2.3987   -5.0332    0.0000 C   0  0
   -5.4447   -4.9003    0.0000 C   0  0
   -5.4474   -5.7217    0.0000 C   0  0
   -4.7350   -6.1386    0.0000 N   0  0
   -4.0184   -5.7279    0.0000 C   0  0
   -4.0141   -4.9003    0.0000 C   0  0
   -3.1831   -4.7777    0.0000 C   0  0
   -2.2278   -5.8403    0.0000 C   0  0
  5  6  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
  6  1  1  0
  7 13  1  0
  1  2  2  0
  9 14  1  0
 13 15  1  0
  2  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 14 20  1  0
  2  3  1  0
 14 21  1  0
M  END

><pIC50 value against TTDC00088>
6.08196966321512

><pIC50 value against TTDC00165>
7.63827216398241

$$$$

  CDK    9/16/09,9:56

 24 27  0  0  0  0  0  0  0  0999 V2000
   12.1468  -17.2741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6856  -17.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1950  -18.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9412  -17.5009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9723  -18.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7027  -18.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4065  -18.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3754  -17.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6404  -17.0568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9771  -19.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1799  -19.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9617  -20.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5396  -20.9858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3386  -20.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5529  -19.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9202  -21.3597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7179  -21.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2963  -21.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0933  -21.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3098  -20.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7232  -20.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9285  -20.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1067  -20.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9039  -20.2997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  5  2  0  0  0  0 
 13 14  1  0  0  0  0 
  4  5  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  4  9  1  0  0  0  0 
 14 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  7  2  0  0  0  0 
 17 18  2  0  0  0  0 
  7  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
  3 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  3  0  0  0  0 
 20 23  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
9

><pIC50 value against TTDC00165>
7.60205999132796

$$$$

  Mrv0541 04051115152D          

 28 31  0  0  0  0            999 V2000
    0.5011    0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278   -2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278   -3.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -3.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -4.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278   -4.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -4.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -3.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011    2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    3.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301    2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301    1.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    4.6946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011   -0.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -1.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -1.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278   -0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124   -0.9228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    0.4120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278    0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133    0.5696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    0.5696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011    1.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    3.8696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406    3.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906    3.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 19  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 25 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 24 13  1  0  0  0  0
 14 26  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  2  0  0  0  0
 18 19  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 27 26  2  0  0  0  0
 28 26  2  0  0  0  0
M  END

><pIC50 value against TTDC00088>
8.26760624017703

><pIC50 value against TTDC00165>
5.79588001734407

$$$$

  Mrv0541 04051115152D          

 11 11  0  0  0  0            999 V2000
    1.8245    0.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100    0.7040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956    0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956   -0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -0.9460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    1.5290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    0.2915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -0.9460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189   -0.9460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
8.04575749056067

><pIC50 value against TTDC00165>
6.63827216398241

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    0.9542    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    1.7833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6750    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9083   -2.7542    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3333   -2.7542    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6125   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -1.9250    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.1833   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.1875   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.6792   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  8  1  0     0  0
 10  5  1  0     0  0
 11  7  2  0     0  0
 12 17  1  0     0  0
 13 18  1  0     0  0
 14 15  1  0     0  0
 15 13  1  0     0  0
 16  9  2  0     0  0
 17 22  1  0     0  0
 18 12  1  0     0  0
 19 16  1  0     0  0
 20 10  2  0     0  0
 21 10  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 13  1  0     0  0
 25 26  1  0     0  0
 26  8  2  0     0  0
 27 25  2  0     0  0
 28 14  1  0     0  0
 29 14  1  0     0  0
  4 11  1  0     0  0
 23 17  2  0     0  0
 16 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.30102999566398

><pIC50 value against TTDC00165>
5.69897000433602

$$$$

  SciTegic01161211232D

 22 24  0  0  0  0            999 V2000
   -0.4708    0.3250    0.0000 C   0  0
    0.3167    0.0708    0.0000 N   0  0
   -0.4708    1.1500    0.0000 C   0  0
    0.8000    0.7333    0.0000 N   0  0
   -1.1833    1.5625    0.0000 C   0  0
    0.5667   -0.7125    0.0000 C   0  0
   -1.1833   -0.0875    0.0000 N   0  0
    0.3167    1.4083    0.0000 C   0  0
   -1.8958    1.1500    0.0000 N   0  0
   -1.8958    0.3250    0.0000 C   0  0
    0.0167   -1.3250    0.0000 C   0  0
    1.3792   -0.8792    0.0000 C   0  0
    1.6292   -1.6542    0.0000 C   0  0
    0.2667   -2.1042    0.0000 C   0  0
   -1.1833    2.3958    0.0000 O   0  0
    1.0792   -2.2792    0.0000 C   0  0
    1.9167   -0.2625    0.0000 Cl  0  0
   -0.7833   -1.1500    0.0000 Cl  0  0
    1.3417   -3.0625    0.0000 Cl  0  0
    0.5667    2.1875    0.0000 C   0  0
   -2.6208   -0.0917    0.0000 C   0  0
    1.3792    2.3583    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  3  1  0
  6  2  1  0
  7  1  1  0
  8  3  1  0
  9 10  1  0
 10  7  2  0
 11  6  2  0
 12  6  1  0
 13 12  2  0
 14 11  1  0
 15  5  2  0
 16 13  1  0
 17 12  1  0
 18 11  1  0
 19 16  1  0
 20  8  1  0
 21 10  1  0
 22 20  1  0
  4  8  2  0
  5  9  1  0
 14 16  2  0
M  END

><pIC50 value against TTDC00088>
6.85387196432176

><pIC50 value against TTDC00165>
5.95860731484178

$$$$

          11280715442D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -1.2375    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125    1.8000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1625    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333    2.4625    0.0000 N   0  3  0  0  0  0           0  0  0
   -0.8208   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -0.7000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1000   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4000    3.2208    0.0000 O   0  5  0  0  0  0           0  0  0
    0.6125   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5500    2.3708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5333   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2750    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -0.2917    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3250   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10 17  1  0     0  0
 11  6  1  0     0  0
 12  9  1  0     0  0
 13  6  2  0     0  0
 14  7  1  0     0  0
 15 12  1  0     0  0
 16  3  1  0     0  0
 17 14  2  0     0  0
 18  5  1  0     0  0
 19 24  2  0     0  0
 20 19  1  0     0  0
 21 15  1  0     0  0
 22 15  2  0     0  0
 23 21  2  0     0  0
 24 22  1  0     0  0
  2  5  2  0     0  0
  9 10  2  0     0  0
 23 19  1  0     0  0
M  CHG  2   6   1  11  -1
M  END

><pIC50 value against TTDC00088>
7.52287874528034

><pIC50 value against TTDC00165>
6.92081875395237

$$$$

          11280715552D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   -0.4992  -11.9672    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2135  -11.5473    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9262  -11.9557    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9311  -12.7811    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2171  -13.1963    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4982  -12.7863    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6475  -13.1903    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.3651  -13.5946    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2404  -13.9079    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0557  -12.4734    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2137  -11.5520    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9297  -11.9618    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9295  -12.7886    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6447  -13.1983    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3586  -12.7831    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3528  -11.9538    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6371  -11.5478    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0642  -11.5361    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0751  -13.1919    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0793  -14.0169    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875  -12.7758    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3648  -14.4309    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3686  -15.2551    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0857  -15.6648    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8004  -15.2442    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7931  -14.4214    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5040  -14.0028    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2220  -14.4093    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6561  -15.6709    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  1  6  1  0     0  0
 16 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
  7 10  2  0     0  0
 19 21  2  0     0  0
  3  4  1  0     0  0
 20 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 11 12  1  0     0  0
 23 24  2  0     0  0
  5  6  1  0     0  0
 24 25  1  0     0  0
 12 13  2  0     0  0
 25 26  2  0     0  0
 26 20  1  0     0  0
  1  2  1  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  4  7  1  0     0  0
 23 29  1  0     0  0
 11  1  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.15490195998574

><pIC50 value against TTDC00165>
8.15490195998574

$$$$

  SciTegic          2D

 26 29  0  0  0  0            999 V2000
   -0.6459   -6.8577    0.0000 C   0  0
   -0.3909   -6.0731    0.0000 O   0  0
    0.4161   -5.9016    0.0000 C   0  0
    0.6710   -5.1170    0.0000 C   0  0
    1.4780   -4.9454    0.0000 C   0  0
    1.7329   -4.1608    0.0000 N   0  0
    1.1809   -3.5477    0.0000 C   0  0
    0.3739   -3.7192    0.0000 N   0  0
   -0.1781   -3.1062    0.0000 C   0  0
    0.0768   -2.3215    0.0000 C   0  0
    0.8838   -2.1500    0.0000 C   0  0
    1.4358   -2.7631    0.0000 N   0  0
    1.1387   -1.3654    0.0000 C   0  0
    0.6538   -0.6979    0.0000 C   0  0
    1.1387   -0.0305    0.0000 N   0  0
    1.9233   -0.2854    0.0000 N   0  0
    2.6378    0.1271    0.0000 N   0  0
    3.3523   -0.2854    0.0000 C   0  0
    3.3523   -1.1104    0.0000 C   0  0
    2.6378   -1.5229    0.0000 C   0  0
    1.9233   -1.1104    0.0000 C   0  0
    2.0300   -5.5585    0.0000 C   0  0
    1.7751   -6.3432    0.0000 C   0  0
    2.3271   -6.9562    0.0000 O   0  0
    2.0722   -7.7409    0.0000 C   0  0
    0.9681   -6.5147    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 13 21  2  0
 16 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
  3 26  1  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
8

$$$$

  Mrv0541 04051115152D          

 21 23  0  0  0  0            999 V2000
    2.4155    3.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    2.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594    2.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6856    0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    0.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448   -0.3749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -0.0778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244   -0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091   -1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765   -0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765    0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640   -1.9243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890   -1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439   -1.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739   -2.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  2  7  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 10  1  0  0  0  0
 14 11  2  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 15  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  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
M  END

><pIC50 value against TTDC00088>
7.22184874961636

><pIC50 value against TTDC00165>
6.67778070526608

$$$$

          11280715322D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    4.2417   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -6.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -6.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2167   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -3.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5042   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.6792   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7917   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -2.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.1458   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -1.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6250   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5042   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875   -1.4500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4750   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 12 15  1  0     0  0
 13  6  1  0     0  0
 14  3  2  0     0  0
 15 11  1  0     0  0
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 17 13  1  0     0  0
 18 13  2  0     0  0
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 20 12  1  0     0  0
 21  7  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 24 17  2  0     0  0
 25  9  1  0     0  0
 26 20  1  0     0  0
 27 19  1  0     0  0
 28 26  1  0     0  0
 29 22  1  0     0  0
 30 21  1  0     0  0
 31 32  1  0     0  0
 32 28  1  0     0  0
 33 29  1  0     0  0
  4  8  1  0     0  0
  5  7  1  0     0  0
 24 22  1  0     0  0
 25 30  2  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.95860731484177

><pIC50 value against TTDC00165>
7.08618614761628

$$$$

          11280715302D 1   1.00000     0.00000     0

 34 39  0     1  0            999 V2000
    0.3875   -2.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0542   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2292   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -2.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0917   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6167   -1.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4375   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6292    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -0.1417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6292   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6292    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000    3.2708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.9167   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7 14  1  0     0  0
  8  6  1  0     0  0
  9  3  2  0     0  0
 10  6  2  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15 18  1  0     0  0
 16 21  1  0     0  0
 17  2  2  0     0  0
 18 22  1  0     0  0
 19  7  2  0     0  0
 20 15  1  0     0  0
 21 22  1  0     0  0
 22 23  1  6     0  0
 23 25  1  0     0  0
 24 16  1  0     0  0
 25 13  1  0     0  0
 26  1  1  0     0  0
 27 20  2  0     0  0
 28  4  2  0     0  0
  5 29  1  1     0  0
 30 24  2  0     0  0
 31  9  1  0     0  0
 32 27  1  0     0  0
 33 26  1  0     0  0
 34 28  1  0     0  0
 33 29  1  0     0  0
  3  4  1  0     0  0
 31 34  2  0     0  0
 12 13  2  0     0  0
 16 15  2  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.10790539730952

><pIC50 value against TTDC00165>
8.63827216398241

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
    3.9100  -24.6861    0.0000 C   0  0
    3.9070  -25.5136    0.0000 C   0  0
    4.6189  -25.9280    0.0000 N   0  0
    5.3390  -25.5164    0.0000 C   0  0
    5.3378  -24.6853    0.0000 N   0  0
    4.6207  -24.2749    0.0000 C   0  0
    6.0529  -25.9298    0.0000 N   0  0
    6.7678  -25.5182    0.0000 C   0  0
    7.4792  -25.9366    0.0000 C   0  0
    8.1937  -25.5258    0.0000 C   0  0
    8.1953  -24.7000    0.0000 C   0  0
    7.4764  -24.2868    0.0000 C   0  0
    6.7649  -24.6999    0.0000 C   0  0
    4.6186  -23.4500    0.0000 C   0  0
    5.2862  -22.9630    0.0000 S   0  0
    5.0296  -22.1787    0.0000 C   0  0
    4.2045  -22.1810    0.0000 N   0  0
    3.9516  -22.9662    0.0000 C   0  0
    3.2318  -23.3693    0.0000 C   0  0
    5.4571  -21.4729    0.0000 N   0  0
    8.9096  -24.2876    0.0000 N   0  0
    9.6207  -24.7026    0.0000 C   0  0
   10.3330  -24.2936    0.0000 C   0  0
   10.3373  -23.4684    0.0000 N   0  0
    9.6231  -23.0537    0.0000 C   0  0
    8.9046  -23.4643    0.0000 C   0  0
   11.0533  -23.0587    0.0000 C   0  0
   11.7662  -23.4704    0.0000 O   0  0
   11.0566  -22.2303    0.0000 C   0  0
    6.2819  -21.4904    0.0000 C   0  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 13  2  0
 24 27  1  0
 13  8  1  0
  1  2  2  0
 27 28  2  0
 27 29  1  0
  6 14  1  0
 20 30  1  0
M  END

><pIC50 value against TTDC00088>
6.52724355068279

><pIC50 value against TTDC00165>
7.65757731917779

$$$$

          11280715452D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    1.7042    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    0.7000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1792    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042    1.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -0.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3042   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2333   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4667   -1.9000    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3542   -0.2000    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6583   -0.5542    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2333    1.9250    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2458   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3958    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  9  2  0     0  0
  9  2  1  0     0  0
 10 11  1  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14  5  1  0     0  0
 15  8  1  0     0  0
 16 13  1  0     0  0
 17 12  2  0     0  0
 18 10  1  0     0  0
 19 10  2  0     0  0
 20  6  2  0     0  0
 21 16  2  0     0  0
 22  3  1  0     0  0
 23 11  2  0     0  0
 24 12  1  0     0  0
 25 13  1  0     0  0
 26 18  1  0     0  0
 27 19  1  0     0  0
 28 21  1  0     0  0
 29 30  2  0     0  0
 30 19  1  0     0  0
 31 18  2  0     0  0
 32 28  1  0     0  0
  5  4  2  0     0  0
 14 15  2  0     0  0
 17 21  1  0     0  0
 31 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.04095860767891

><pIC50 value against TTDC00165>
6.07675598136972

$$$$

  SciTegic01161211232D

 29 32  0  0  0  0            999 V2000
    0.5550    0.1210    0.0000 C   0  0
    1.3393   -0.1377    0.0000 N   0  0
    0.5550    0.9471    0.0000 C   0  0
    1.8192    0.5257    0.0000 N   0  0
   -0.1627   -0.2921    0.0000 N   0  0
   -0.1627    1.3644    0.0000 C   0  0
    1.6022   -0.9180    0.0000 C   0  0
    1.3393    1.2016    0.0000 C   0  0
   -0.8720    0.9471    0.0000 N   0  0
   -0.8720    0.1210    0.0000 C   0  0
    2.4033   -1.0807    0.0000 C   0  0
    1.0389   -1.5313    0.0000 C   0  0
    1.3018   -2.3199    0.0000 C   0  0
    2.6578   -1.8651    0.0000 C   0  0
   -0.1627    2.1863    0.0000 O   0  0
    2.1029   -2.4826    0.0000 C   0  0
   -1.5897   -0.2921    0.0000 C   0  0
    2.9540   -0.4631    0.0000 Cl  0  0
    0.2378   -1.3561    0.0000 Cl  0  0
   -2.3032    0.1210    0.0000 C   0  0
   -3.7301    0.9471    0.0000 C   0  0
    2.3699   -3.2670    0.0000 Cl  0  0
    1.6022    1.9860    0.0000 C   0  0
   -4.4519    1.3519    0.0000 N   0  0
   -3.7259    0.1084    0.0000 C   0  0
   -3.0124    1.3519    0.0000 C   0  0
   -2.3032    0.9471    0.0000 C   0  0
   -3.0124   -0.3004    0.0000 C   0  0
    2.4033    2.1487    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  1  1  0
  6  3  1  0
  7  2  1  0
  8  3  1  0
  9 10  1  0
 10  5  2  0
 11  7  2  0
 12  7  1  0
 13 12  2  0
 14 11  1  0
 15  6  2  0
 16 13  1  0
 17 10  1  0
 18 11  1  0
 19 12  1  0
 20 17  1  0
 21 25  1  0
 22 16  1  0
 23  8  1  0
 24 21  1  0
 25 28  2  0
 26 27  1  0
 27 20  2  0
 28 20  1  0
 29 23  1  0
  4  8  2  0
  6  9  1  0
 14 16  2  0
 26 21  2  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
5.56863623584101

$$$$

  CDK    9/16/09,10:4

 26 28  0  0  0  0  0  0  0  0999 V2000
    9.9622  -17.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9610  -18.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6754  -19.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736  -17.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3884  -17.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3919  -18.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1104  -19.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8303  -18.7682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8269  -17.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1036  -17.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5396  -17.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1127  -20.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0992  -16.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8108  -16.2797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5270  -16.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2387  -16.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9546  -16.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6659  -16.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6618  -15.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9406  -15.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2323  -15.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3819  -16.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3729  -15.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0897  -15.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2482  -17.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480  -16.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 10 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 19 23  1  0  0  0  0 
  9 11  2  0  0  0  0 
 23 24  1  0  0  0  0 
  1 25  1  0  0  0  0 
  7 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.53760200210104

><pIC50 value against TTDC00165>
7.50863830616573

$$$$

  SciTegic01181116592D

 28 31  0  0  0  0            999 V2000
    2.4486    1.6250    0.0000 N   0  0
    2.4474    0.7977    0.0000 C   0  0
    3.1622    0.3848    0.0000 N   0  0
    3.8787    0.7981    0.0000 C   0  0
    3.8758    1.6287    0.0000 C   0  0
    3.1604    2.0378    0.0000 C   0  0
    1.7326    0.3857    0.0000 N   0  0
    4.5938    0.3868    0.0000 C   0  0
    4.6773   -0.4316    0.0000 C   0  0
    5.4845   -0.6019    0.0000 N   0  0
    5.8959    0.1133    0.0000 N   0  0
    5.3429    0.7254    0.0000 C   0  0
    1.7320   -0.4393    0.0000 C   0  0
    1.0115   -0.8486    0.0000 N   0  0
    1.0089   -1.6700    0.0000 C   0  0
    1.7212   -2.0869    0.0000 C   0  0
    2.4378   -1.6762    0.0000 N   0  0
    2.4422   -0.8486    0.0000 C   0  0
    1.7227   -2.9132    0.0000 N   0  0
    1.0045   -3.3212    0.0000 C   0  0
    0.9988   -4.1426    0.0000 C   0  0
    1.7095   -4.5622    0.0000 N   0  0
    2.4277   -4.1542    0.0000 C   0  0
    2.4351   -3.3266    0.0000 C   0  0
    4.0638   -0.9832    0.0000 C   0  0
    3.2794   -0.7277    0.0000 C   0  0
    4.2347   -1.7903    0.0000 C   0  0
    5.5114    1.5330    0.0000 Cl  0  0
 13 14  2  0
  1  2  2  0
  2  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
 13 18  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 20  1  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  9 10  2  0
 10 11  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 16 19  1  0
 11 12  1  0
  9 25  1  0
 12  8  2  0
 25 26  1  0
  6  1  1  0
 25 27  1  0
  7 13  1  0
 12 28  1  0
M  END

><pIC50 value against TTDC00088>
5.96617430604669

><pIC50 value against TTDC00165>
7.23657200643706

$$$$

  SciTegic01161211232D

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

><pIC50 value against TTDC00088>
6.4089353929735

><pIC50 value against TTDC00165>
5.96257350205938

$$$$

          11280715462D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    2.0292   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4625   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7417    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3167    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -4.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1792   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1208   -1.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7417   -2.4667    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1125   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -6.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1792    0.0083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.6042   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -3.7167    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  7  2  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  6  2  0     0  0
  9  8  1  0     0  0
 10  4  1  0     0  0
 11 15  1  0     0  0
 12  3  2  0     0  0
 13  8  1  0     0  0
 14  2  1  0     0  0
 15 19  1  0     0  0
 16 26  1  0     0  0
 17  5  1  0     0  0
 18 22  1  0     0  0
 19 23  2  0     0  0
 20 13  1  0     0  0
 21  7  1  0     0  0
 22 20  2  0     0  0
 23 20  1  0     0  0
 24 11  1  0     0  0
 25 11  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28 14  1  0     0  0
 29 14  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
  9 10  2  0     0  0
  5  3  1  0     0  0
 31 30  1  0     0  0
 18 15  2  0     0  0
 16 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.82390874094432

><pIC50 value against TTDC00165>
7.79588001734407

$$$$

  CDK    9/16/09,10:4

 27 29  0  0  0  0  0  0  0  0999 V2000
   -3.8473  -23.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484  -24.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336  -24.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354  -23.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200  -23.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166  -24.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974  -24.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770  -24.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805  -23.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043  -23.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673  -23.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952  -25.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088  -22.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966  -21.9706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799  -22.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323  -21.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489  -22.3733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606  -21.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565  -21.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347  -20.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260  -21.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771  -22.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618  -23.2251    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681  -20.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854  -21.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970  -20.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143  -21.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 23  1  0  0  0  0 
  9 11  2  0  0  0  0 
 19 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  7 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.15490195998574

><pIC50 value against TTDC00165>
7.69897000433602

$$$$

          11280715542D 1   1.00000     0.00000     0

 30 35  0     1  0            999 V2000
    6.3933    0.6104    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2157    0.6104    0.0000 C   0  0  2  0  0  0           0  0  0
    7.4703    1.3948    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8044    1.8751    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1387    1.3948    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8099   -0.7803    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5314   -1.1873    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2427   -0.7638    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7970    0.0456    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5057    0.4672    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2326    0.0601    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6677    1.2830    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4939    1.3793    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8385    0.6207    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1092    1.8897    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9651   -1.1721    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9745   -1.9970    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6910   -2.3980    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2635   -2.4170    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4018   -1.9780    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1216   -2.3823    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8321   -1.9630    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8211   -1.1339    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0960   -0.7293    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3883   -1.1547    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6656   -0.7513    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4689   -0.0537    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8985    2.0954    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7209    2.1031    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8044    2.6975    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 11  1  0     0  0
 10  9  1  0     0  0
  9  6  2  0     0  0
 10 11  1  0     0  0
 11 14  2  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
 13 14  1  0     0  0
 12 15  1  0     0  0
  8 16  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 17 19  1  0     0  0
 18 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 16 26  2  0     0  0
  2  3  1  0     0  0
 25 26  1  0     0  0
  3  4  1  0     0  0
 24 27  1  0     0  0
  4  5  1  0     0  0
 13 28  1  0     0  0
  5  1  1  0     0  0
 28 29  1  0     0  0
 29  5  1  0     0  0
  2 27  1  6     0  0
  1  2  1  0     0  0
  4 30  1  6     0  0
M  END

><pIC50 value against TTDC00088>
8.46852108295774

><pIC50 value against TTDC00165>
8.19382002601611

$$$$

          11280715462D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    2.2875   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -2.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7167   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -2.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8667   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -2.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8625   -0.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5667   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -0.7917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5625   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -2.8542    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.9875   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1500   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9958   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8458   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  2  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  8  1  0     0  0
 11  5  1  0     0  0
 12  3  1  0     0  0
 13 14  1  0     0  0
 14  9  1  0     0  0
 15  4  2  0     0  0
 16  2  1  0     0  0
 17 21  2  0     0  0
 18 13  2  0     0  0
 19 17  1  0     0  0
 20 12  2  0     0  0
 21 23  1  0     0  0
 22  6  1  0     0  0
 23 14  2  0     0  0
 24 32  1  0     0  0
 25 31  1  0     0  0
 26 12  1  0     0  0
 27 19  1  0     0  0
 28 19  1  0     0  0
 29 16  1  0     0  0
 30 16  1  0     0  0
 31 27  1  0     0  0
 32 28  1  0     0  0
 33 24  1  0     0  0
 34 25  1  0     0  0
 35 30  1  0     0  0
 36 29  1  0     0  0
 11 10  2  0     0  0
  4  3  1  0     0  0
 35 36  1  0     0  0
 18 17  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.68824613894425

><pIC50 value against TTDC00165>
7.29242982390206

$$$$

          11280715442D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    0.7542    1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -0.5750    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0333    2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2125    1.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2167    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -2.1375    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2125    0.2958    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4292    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -3.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0208   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    3.1708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3458    2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4875   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458   -3.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4875   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000   -4.3167    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4875    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -4.4417    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 10  1  0     0  0
  8  5  1  0     0  0
  9  3  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 11  1  0     0  0
 13 14  1  0     0  0
 14 19  1  0     0  0
 15 16  1  0     0  0
 16  3  2  0     0  0
 17  9  1  0     0  0
 18 12  2  0     0  0
 19 18  1  0     0  0
 20 13  1  0     0  0
 21  7  1  0     0  0
 22  9  1  0     0  0
 23  5  2  0     0  0
 24  6  2  0     0  0
 25 21  1  0     0  0
 26 13  2  0     0  0
 27 17  1  0     0  0
 28 22  2  0     0  0
 29 28  1  0     0  0
 30 11  2  0     0  0
 31 33  2  0     0  0
 32 20  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
 35 32  1  0     0  0
  6  8  1  0     0  0
 17 15  2  0     0  0
 12  7  1  0     0  0
 27 29  2  0     0  0
 18 31  1  0     0  0
 25 14  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.46852108295775

><pIC50 value against TTDC00165>
5.48148606012211

$$$$

          11280714502D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    4.4625   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1750   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -4.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8917   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -4.7792    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1667   -6.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4625   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6042   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6125   -2.3000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3167   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -6.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -4.3542    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  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
  5 10  1  0     0  0
 11  9  1  0     0  0
 12  3  1  0     0  0
 13 10  1  0     0  0
 14 19  1  0     0  0
 15 10  1  0     0  0
 16 13  1  0     0  0
 17  6  2  0     0  0
 18 12  2  0     0  0
 19 15  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 13 22  1  1     0  0
 23 18  1  0     0  0
 24 12  1  0     0  0
 25 14  1  0     0  0
 26 18  1  0     0  0
 27 24  2  0     0  0
 28 27  1  0     0  0
 11  8  2  0     0  0
  6  7  1  0     0  0
 16 14  1  0     0  0
 26 28  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.65757731917779

><pIC50 value against TTDC00165>
6.39794000867204

$$$$

          11280715462D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    4.4375   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -6.0000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7250   -5.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0125   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -5.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1542   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2917   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -6.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5750   -7.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5875   -6.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5750   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -7.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -8.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -8.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -8.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  8  2  0     0  0
 10 12  1  0     0  0
 11  7  1  0     0  0
 12  5  2  0     0  0
 13  2  1  0     0  0
 14 11  2  0     0  0
 15  6  2  0     0  0
 16 14  1  0     0  0
 17 11  1  0     0  0
 18 13  1  0     0  0
 19 13  1  0     0  0
 20 21  1  0     0  0
 21 17  2  0     0  0
 22 19  1  0     0  0
 23 18  1  0     0  0
 10  4  2  0     0  0
  6  9  1  0     0  0
 23 22  1  0     0  0
 16 20  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.30016227413275

><pIC50 value against TTDC00165>
6.83863199776503

$$$$

          11280715322D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    2.6000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3250   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6125   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0000   -0.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0417   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3500   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042    0.8208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6125   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11 15  1  0     0  0
 12  6  1  0     0  0
 13 10  1  0     0  0
 14  3  2  0     0  0
 15 19  1  0     0  0
 16 13  2  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21 28  1  0     0  0
 22  7  2  0     0  0
 23  9  1  0     0  0
 24 11  1  0     0  0
 25 11  1  0     0  0
 26 22  1  0     0  0
 27 13  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
  8  4  1  0     0  0
  7  5  1  0     0  0
 15 20  2  0     0  0
 26 23  2  0     0  0
 21 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.43179827593301

><pIC50 value against TTDC00165>
6.06550154875643

$$$$

          11280715452D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    1.8417    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    0.5708    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3167    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    1.6458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0542    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8125    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5125   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8083   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -0.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5208    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500    0.9708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6000   -2.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4875   -0.1167    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1000    1.7958    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.5208   -0.6792    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4417   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2583    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  7  2  0     0  0
  9  6  1  0     0  0
 10  8  1  0     0  0
 11 10  1  0     0  0
 12  5  1  0     0  0
 13  8  1  0     0  0
 14 15  3  0     0  0
 15 16  1  0     0  0
 16 10  2  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19  6  2  0     0  0
 20 11  1  0     0  0
 21 11  2  0     0  0
 22  3  1  0     0  0
 23 17  1  0     0  0
 24 18  1  0     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
 27 29  2  0     0  0
 28 31  2  0     0  0
 29 18  1  0     0  0
 30 17  2  0     0  0
 31 21  1  0     0  0
 32 20  2  0     0  0
  5  4  2  0     0  0
 30 27  1  0     0  0
 12 13  2  0     0  0
 32 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.79588001734407

><pIC50 value against TTDC00165>
5.80882854427144

$$$$

  SciTegic01161211252D

 27 29  0  0  0  0            999 V2000
   11.7362   -5.2157    0.0000 C   0  0
   11.7349   -6.0433    0.0000 C   0  0
   12.4479   -6.4563    0.0000 N   0  0
   13.1672   -6.0428    0.0000 C   0  0
   13.1641   -5.2117    0.0000 N   0  0
   12.4459   -4.8030    0.0000 C   0  0
   13.8821   -6.4546    0.0000 N   0  0
   14.5962   -6.0415    0.0000 C   0  0
   15.3086   -6.4582    0.0000 C   0  0
   16.0222   -6.0459    0.0000 C   0  0
   16.0219   -5.2200    0.0000 C   0  0
   15.3020   -4.8083    0.0000 C   0  0
   14.5913   -5.2231    0.0000 C   0  0
   12.4421   -3.9780    0.0000 C   0  0
   13.1087   -3.4893    0.0000 S   0  0
   12.8502   -2.7055    0.0000 C   0  0
   12.0250   -2.7097    0.0000 N   0  0
   11.7738   -3.4955    0.0000 C   0  0
   11.0549   -3.9003    0.0000 C   0  0
   13.2596   -1.9893    0.0000 N   0  0
   16.7354   -4.8058    0.0000 O   0  0
   17.4509   -5.2168    0.0000 C   0  0
   15.2984   -3.9833    0.0000 O   0  0
   16.0110   -3.5676    0.0000 C   0  0
   16.7369   -6.4580    0.0000 O   0  0
   16.7372   -7.2830    0.0000 C   0  0
   14.0846   -1.9857    0.0000 C   0  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 12 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 10 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  2  0
 20 27  1  0
M  END

><pIC50 value against TTDC00088>
6.59176003468815

><pIC50 value against TTDC00165>
6.01999662841625

$$$$

  Mrv0541 04051115152D          

 23 25  0  0  0  0            999 V2000
    0.5126    2.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    1.8179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695    0.7560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436    1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282    1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631    1.0531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    0.2685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956    2.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930   -0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673    0.4589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527   -1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -2.7690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -3.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
6.65757731917779

><pIC50 value against TTDC00165>
6.01772876696043

$$$$

          11280715452D 1   1.00000     0.00000     0

 25 29  0     0  0            999 V2000
   -1.4375    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208    1.8500    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7750    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500    1.8458    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1000    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.6542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7208   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    2.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4125   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7000   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0375    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7125   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1500   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1500   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 12  2  0     0  0
 11  8  1  0     0  0
 12 18  1  0     0  0
 13 24  1  0     0  0
 14  3  1  0     0  0
 15 22  2  0     0  0
 16 10  1  0     0  0
 17 15  1  0     0  0
 18 11  1  0     0  0
 19 16  1  0     0  0
 20 21  1  0     0  0
 21 14  2  0     0  0
 22 25  1  0     0  0
 23  6  1  0     0  0
 24 23  2  0     0  0
 25 18  2  0     0  0
  2  4  1  0     0  0
  8 13  2  0     0  0
  9 20  2  0     0  0
 10 15  1  0     0  0
 17 19  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
6.10237290870956

$$$$

          11280715432D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    0.8375    1.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0542    0.3208    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0542    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8000    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8000    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -0.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6000   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5500   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5208   -0.9250    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.0875    1.5583    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.3750    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208    1.5583    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 10  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10 11  2  0     0  0
 11  3  1  0     0  0
 12 16  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16 19  2  0     0  0
 17  7  2  0     0  0
 18 12  2  0     0  0
 19 26  1  0     0  0
 20 25  2  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 15  1  0     0  0
 24 14  1  0     0  0
 25 21  1  0     0  0
 26 21  2  0     0  0
 27 28  2  0     0  0
 28 15  1  0     0  0
 29 14  2  0     0  0
  9  2  1  0     0  0
  4  8  2  0     0  0
 16 20  1  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.13076828026902

><pIC50 value against TTDC00165>
5.30189945437661

$$$$

          05270816392D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   16.1283  -15.8844    0.0000 N   0  0  3  0  0  0           0  0  0
   12.5746  -13.0679    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5733  -13.8979    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2883  -14.3120    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0097  -13.8974    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0065  -13.0640    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2864  -12.6539    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7210  -12.6466    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4396  -13.0568    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4437  -13.8842    0.0000 O   0  0  0  0  0  0           0  0  0
   16.1540  -12.6396    0.0000 N   0  0  0  0  0  0           0  0  0
   16.8726  -13.0497    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1787  -13.3187    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6219  -12.7066    0.0000 N   0  0  0  0  0  0           0  0  0
   17.7685  -14.0373    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9615  -13.8699    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4151  -14.4844    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6744  -15.2664    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4852  -15.4306    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0282  -14.8148    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3109  -15.8096    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9826  -16.5661    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6006  -17.1121    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3107  -16.6930    0.0000 S   0  0  3  0  0  0           0  0  0
   16.3040  -17.5174    0.0000 O   0  0  0  0  0  0           0  0  0
   17.1359  -16.6901    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2869  -15.1393    0.0000 F   0  0  0  0  0  0           0  0  0
 15 13  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
  2  3  2  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 18  1  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
  9 11  1  0     0  0
  3  4  1  0     0  0
 11 12  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24  1  1  0     0  0
 12 16  1  0     0  0
 24 25  2  0     0  0
  6  7  2  0     0  0
 24 26  2  0     0  0
  7  2  1  0     0  0
  4 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
6.14874165128093

$$$$

  SciTegic01161211232D

 30 33  0  0  0  0            999 V2000
    0.6542    0.1083    0.0000 C   0  0
    1.4375   -0.1542    0.0000 N   0  0
    0.6542    0.9333    0.0000 C   0  0
    1.9167    0.5083    0.0000 N   0  0
   -0.0625   -0.3042    0.0000 N   0  0
   -0.0625    1.3458    0.0000 C   0  0
    1.7000   -0.9292    0.0000 C   0  0
    1.4375    1.1833    0.0000 C   0  0
   -0.7708    0.9208    0.0000 N   0  0
   -0.7708    0.1083    0.0000 C   0  0
    2.5000   -1.1000    0.0000 C   0  0
    1.1375   -1.5417    0.0000 C   0  0
    1.4000   -2.3292    0.0000 C   0  0
    2.7542   -1.8792    0.0000 C   0  0
   -2.2000    0.1083    0.0000 C   0  0
   -0.0625    2.1708    0.0000 O   0  0
    2.1917   -2.5000    0.0000 C   0  0
   -1.4875   -0.3042    0.0000 C   0  0
   -3.6250    0.9208    0.0000 C   0  0
   -3.6208    0.0958    0.0000 C   0  0
   -2.9083    1.3333    0.0000 C   0  0
    3.0500   -0.4792    0.0000 Cl  0  0
    0.3375   -1.3667    0.0000 Cl  0  0
   -2.9083   -0.3167    0.0000 C   0  0
   -2.2000    0.9208    0.0000 C   0  0
    2.4625   -3.2792    0.0000 Cl  0  0
    1.7000    1.9708    0.0000 C   0  0
   -2.9083    2.1625    0.0000 O   0  0
   -4.3458   -0.3167    0.0000 O   0  0
    2.5000    2.1333    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  1  1  0
  6  3  1  0
  7  2  1  0
  8  3  1  0
  9 10  1  0
 10  5  2  0
 11  7  2  0
 12  7  1  0
 13 12  2  0
 14 11  1  0
 15 18  1  0
 16  6  2  0
 17 13  1  0
 18 10  1  0
 19 21  1  0
 20 24  1  0
 21 25  2  0
 22 11  1  0
 23 12  1  0
 24 15  2  0
 25 15  1  0
 26 17  1  0
 27  8  1  0
 28 21  1  0
 29 20  1  0
 30 27  1  0
  4  8  2  0
  6  9  1  0
 14 17  2  0
 20 19  2  0
M  END

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00165>
7.30102999566398

$$$$

          11280715322D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    6.4792   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -5.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2042   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -5.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2125   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4125   -3.3917    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7792   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  6  2  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12 10  1  0     0  0
 13 11  1  0     0  0
 14  4  2  0     0  0
 15 10  2  0     0  0
 16 12  1  0     0  0
 17 15  1  0     0  0
 18 13  2  0     0  0
 19  8  2  0     0  0
 20  9  1  0     0  0
 21 19  1  0     0  0
 22 13  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
 17 16  2  0     0  0
 20 21  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.74472749489669

><pIC50 value against TTDC00165>
5.34678748622466

$$$$

          11280715442D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    1.6000   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -2.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3250   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3958   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2500    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000    0.6333    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9625    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
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   -5.3833    1.0208    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8000   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6750    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9625    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3958    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6833    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
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  8  6  1  0     0  0
  9  5  2  0     0  0
 10 12  1  0     0  0
 11 14  1  0     0  0
 12  9  1  0     0  0
 13 11  1  0     0  0
 14 16  1  0     0  0
 15  6  1  0     0  0
 16 10  1  0     0  0
 17  3  2  0     0  0
 18 10  2  0     0  0
 19 11  2  0     0  0
 20 24  2  0     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
 23  7  2  0     0  0
 24 13  1  0     0  0
 25 26  1  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28  9  1  0     0  0
 29 25  1  0     0  0
 30 13  2  0     0  0
 31 23  1  0     0  0
 32 34  2  0     0  0
 33 29  1  0     0  0
 34 30  1  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 27 25  2  0     0  0
 31 28  2  0     0  0
 20 32  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
8.04575749056067

$$$$

  SciTegic01181116592D

 31 34  0  0  0  0            999 V2000
    7.1236  -16.1625    0.0000 N   0  0
    7.1224  -16.9898    0.0000 C   0  0
    7.8372  -17.4027    0.0000 N   0  0
    8.5537  -16.9894    0.0000 C   0  0
    8.5508  -16.1588    0.0000 C   0  0
    7.8354  -15.7497    0.0000 C   0  0
    6.4076  -17.4018    0.0000 N   0  0
    9.2688  -17.4007    0.0000 C   0  0
    9.3523  -18.2191    0.0000 C   0  0
   10.1595  -18.3894    0.0000 N   0  0
   10.5709  -17.6742    0.0000 N   0  0
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    5.6839  -19.4575    0.0000 C   0  0
    6.3962  -19.8744    0.0000 C   0  0
    7.1128  -19.4637    0.0000 C   0  0
    7.1172  -18.6361    0.0000 C   0  0
    6.3977  -20.7007    0.0000 N   0  0
    5.6795  -21.1087    0.0000 C   0  0
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    6.3845  -22.3497    0.0000 C   0  0
    7.1027  -21.9417    0.0000 C   0  0
    7.1101  -21.1141    0.0000 C   0  0
    8.7388  -18.7707    0.0000 C   0  0
    7.9544  -18.5152    0.0000 C   0  0
    8.9097  -19.5778    0.0000 C   0  0
   10.1864  -16.2545    0.0000 Cl  0  0
    6.3776  -23.1747    0.0000 N   0  0
    5.6598  -23.5812    0.0000 C   0  0
    7.0886  -23.5931    0.0000 C   0  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
 13 18  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 20  1  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  9 10  2  0
 10 11  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 16 19  1  0
 11 12  1  0
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 12  8  2  0
 25 26  1  0
  6  1  1  0
 25 27  1  0
  7 13  1  0
 12 28  1  0
 13 14  2  0
 22 29  1  0
  1  2  2  0
 29 30  1  0
  2  7  1  0
 29 31  1  0
M  END

><pIC50 value against TTDC00088>
5.27860162447849

><pIC50 value against TTDC00165>
8

$$$$

  SciTegic          2D

 24 27  0  0  0  0            999 V2000
    3.6861   -7.3978    0.0000 Cl  0  0
    3.1341   -6.7847    0.0000 C   0  0
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    1.4780   -4.9454    0.0000 C   0  0
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    0.3739   -3.7192    0.0000 N   0  0
   -0.1781   -3.1062    0.0000 C   0  0
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    0.6538   -0.6979    0.0000 C   0  0
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    2.6378    0.1271    0.0000 N   0  0
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    1.9233   -1.1104    0.0000 C   0  0
    2.8370   -5.3870    0.0000 C   0  0
    3.3890   -6.0001    0.0000 C   0  0
  1  2  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
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 14 22  2  0
 17 22  1  0
  5 23  1  0
 23 24  2  0
  2 24  1  0
M  END

><pIC50 value against TTDC00088>
6

><pIC50 value against TTDC00165>
6

$$$$

          05270816392D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    7.8086  -16.0588    0.0000 N   0  0  3  0  0  0           0  0  0
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    7.9909  -16.8674    0.0000 S   0  0  3  0  0  0           0  0  0
    7.9841  -17.6918    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8161  -16.8645    0.0000 O   0  0  0  0  0  0           0  0  0
  7  2  1  0     0  0
 15 13  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
  2  3  2  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 18  1  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
  9 11  1  0     0  0
  3  4  1  0     0  0
 11 12  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24  1  1  0     0  0
 12 16  1  0     0  0
 24 25  2  0     0  0
  6  7  2  0     0  0
 24 26  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.44369749923271

><pIC50 value against TTDC00165>
5.43179827593301

$$$$

          11280715432D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    2.5750    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1417    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292   -2.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5750    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    0.2833    0.0000 C   0  0  3  0  0  0           0  0  0
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    4.0000    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.2875   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2875   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.7042   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.9875    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 11  2  0     0  0
  6  9  1  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9 17  1  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14 13  2  0     0  0
 15 24  1  0     0  0
 16 19  1  0     0  0
 17 20  2  0     0  0
 18  8  1  0     0  0
 19 18  2  0     0  0
 20 18  1  0     0  0
 21 10  1  0     0  0
 22  6  1  0     0  0
 23  6  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26 12  1  0     0  0
 27 12  1  0     0  0
 28 21  1  0     0  0
 29 27  1  0     0  0
 30 26  1  0     0  0
 10 14  1  0     0  0
  3  5  1  0     0  0
 30 29  1  0     0  0
 16  9  2  0     0  0
 25 15  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.41566877563247

><pIC50 value against TTDC00165>
7.74472749489669

$$$$

          11280715322D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    2.6000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3250   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6125   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1000    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    0.0958    0.0000 N   0  0  3  0  0  0           0  0  0
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    6.0000   -0.1792    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8125   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
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   -2.2333    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  1  1  0     0  0
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 10  9  1  0     0  0
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 13 17  1  0     0  0
 14  3  2  0     0  0
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 24  7  2  0     0  0
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 30 26  1  0     0  0
 31 16  1  0     0  0
 32 16  1  0     0  0
  8  4  1  0     0  0
  7  5  1  0     0  0
 15 22  2  0     0  0
 28 25  2  0     0  0
 23 30  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.44369749923271

><pIC50 value against TTDC00165>
6.95860731484177

$$$$

          11280715162D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    2.2042   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375    0.0833    0.0000 S   0  0  0  0  0  0           0  0  0
    1.9500   -1.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9917   -0.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3875    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9750   -0.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8667   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625    0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6458   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8750    1.0083    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0875   -0.1417    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4292   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5333   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6958    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4625    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6 10  2  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  6  1  0     0  0
 10 17  1  0     0  0
 11  4  1  0     0  0
 12  3  1  0     0  0
 13  5  1  0     0  0
 14  7  1  0     0  0
 15 11  2  0     0  0
 16 20  2  0     0  0
 17 14  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 13  1  0     0  0
 22 13  1  0     0  0
 23 13  1  0     0  0
 24 26  2  0     0  0
 25 19  2  0     0  0
 26 25  1  0     0  0
  7 12  2  0     0  0
 16 24  1  0     0  0
  5  9  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.30102999566398

><pIC50 value against TTDC00165>
5.96257350205938

$$$$

          11280715462D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -0.8500    1.0625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8500    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    2.3083    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2833    1.0625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    2.3083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8500   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8500   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0000    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    2.3333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.2917   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  2  1  0     0  0
  9 11  2  0     0  0
 10 16  2  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  9  1  0     0  0
 15 13  2  0     0  0
 16 19  1  0     0  0
 17 15  1  0     0  0
 18 22  1  0     0  0
 19  6  2  0     0  0
 20 24  1  0     0  0
 21 23  1  0     0  0
 22 14  1  0     0  0
 23 12  2  0     0  0
 24 18  1  0     0  0
 25 21  2  0     0  0
  4  7  1  0     0  0
  9 10  1  0     0  0
 15 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.15490195998574

><pIC50 value against TTDC00165>
6.51144928349956

$$$$

          11280715242D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
    3.0375    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    2.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0500   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -1.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2667   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -1.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3542   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667    1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1667    1.8333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4875   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -1.1667    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.9250    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -0.7250    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  1  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  3  2  0     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13 11  1  0     0  0
 14 10  2  0     0  0
 15 12  2  0     0  0
 16 15  1  0     0  0
 17 12  1  0     0  0
 18  5  2  0     0  0
 19  6  2  0     0  0
 20 21  1  0     0  0
 21 17  2  0     0  0
 22  9  1  0     0  0
 23 20  1  0     0  0
 24 10  1  0     0  0
 25 14  1  0     0  0
 26 24  2  0     0  0
 27 26  1  0     0  0
  6  7  1  0     0  0
 14  9  1  0     0  0
 13 15  1  0     0  0
 27 25  2  0     0  0
 16 20  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.72584215073632

><pIC50 value against TTDC00165>
6.13667713987954

$$$$

  SciTegic01161211263D

 29 31  0  0  0  0            999 V2000
    9.4081  -19.6725    0.0000 C   0  0
    9.8787  -20.3501    0.0000 N   0  0
    9.9072  -19.0156    0.0000 C   0  0
   10.6862  -19.2871    0.0000 N   0  0
   10.6683  -20.1107    0.0000 C   0  0
   11.3714  -20.5361    0.0000 C   0  0
   11.4031  -18.8907    0.0000 C   0  0
    9.4875  -18.2958    0.0000 C   0  0
    9.9040  -17.5729    0.0000 C   0  0
    9.4850  -16.8536    0.0000 C   0  0
    8.6509  -16.8567    0.0000 N   0  0
    8.2376  -17.5851    0.0000 C   0  0
    8.6590  -18.3015    0.0000 N   0  0
    7.4126  -17.5916    0.0000 N   0  0
    7.0057  -18.3092    0.0000 C   0  0
    6.1805  -18.3113    0.0000 C   0  0
    5.7736  -19.0281    0.0000 C   0  0
    6.1917  -19.7404    0.0000 C   0  0
    7.0210  -19.7313    0.0000 C   0  0
    7.4241  -19.0139    0.0000 C   0  0
    5.7858  -20.4586    0.0000 S   0  0
    5.3667  -21.1708    0.0000 N   0  0
    6.5004  -20.8708    0.0000 O   0  0
    5.0718  -20.0451    0.0000 O   0  0
    4.5417  -21.1640    0.0000 C   0  0
    4.1267  -21.8751    0.0000 C   0  0
    3.3017  -21.8712    0.0000 O   0  0
    2.8858  -22.5837    0.0000 C   0  0
   12.1098  -19.3163    0.0000 C   0  0
 12 14  1  0
  7  4  1  0
 14 15  1  0
  3  1  2  0
 15 16  2  0
  3  8  1  0
 16 17  1  0
  1  2  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 18 21  1  0
  4  5  1  0
 21 22  1  0
 10 11  2  0
 21 23  2  0
  2  5  2  0
 21 24  2  0
 11 12  1  0
 22 25  1  0
  5  6  1  0
 25 26  1  0
 12 13  2  0
 26 27  1  0
 13  8  1  0
 27 28  1  0
  4  3  1  0
  7 29  1  0
M  END

><pIC50 value against TTDC00088>
8.39794000867204

><pIC50 value against TTDC00165>
5.88605664769316

$$$$

  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 TTDC00088>
7.39794000867204

><pIC50 value against TTDC00165>
7.04575749056067

$$$$

          11280715452D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    1.7000    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    0.4833    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1792    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000    1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -0.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0000    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2375   -0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3417   -0.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.4542   -2.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.6625   -0.7625    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2458    1.7208    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3000   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4000    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3958    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  8  2  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11  7  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  9  1  0     0  0
 15  9  2  0     0  0
 16 10  1  0     0  0
 17 10  2  0     0  0
 18  6  2  0     0  0
 19  3  1  0     0  0
 20 11  2  0     0  0
 21 15  1  0     0  0
 22 14  1  0     0  0
 23 16  1  0     0  0
 24 17  1  0     0  0
 25 27  2  0     0  0
 26 28  2  0     0  0
 27 15  1  0     0  0
 28 17  1  0     0  0
 29 14  2  0     0  0
 30 16  2  0     0  0
  5  4  2  0     0  0
 29 25  1  0     0  0
 12 13  2  0     0  0
 30 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.91721462968355

><pIC50 value against TTDC00165>
6.44490555142168

$$$$

          11280715062D 1   1.00000     0.00000     0

 37 43  0     1  0            999 V2000
   -1.1125   -1.5167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.4125   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.8958   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -3.7000    0.0000 N   0  0  3  0  0  0           0  0  0
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   -2.6083   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.4750   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.2958   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2583   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0333   -1.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9833   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5333   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0625   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  2  0     0  0
  5 11  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  8  2  0     0  0
 11 12  2  0     0  0
 12  2  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15  1  1  0     0  0
 16 25  1  0     0  0
 17 14  1  0     0  0
 18  8  1  0     0  0
 19 22  1  0     0  0
 20 12  1  0     0  0
 21 10  1  0     0  0
 22 26  1  0     0  0
 23  7  2  0     0  0
 24  6  2  0     0  0
 25 15  1  0     0  0
 26 20  2  0     0  0
 27 16  1  0     0  0
 28 18  2  0     0  0
 29 28  1  0     0  0
 30 16  1  0     0  0
 31 14  1  0     0  0
 32 28  1  0     0  0
 33 35  1  0     0  0
 34 30  1  0     0  0
 27 35  1  1     0  0
 36 27  1  0     0  0
 37 32  1  0     0  0
  4 10  1  0     0  0
 21 29  2  0     0  0
  3  5  2  0     0  0
 36 34  1  0     0  0
 13 22  2  0     0  0
  7  9  1  0     0  0
 19 17  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.02594909720712

><pIC50 value against TTDC00165>
7.63827216398241

$$$$

          11280715062D 1   1.00000     0.00000     0

 29 34  0     0  0            999 V2000
    1.6500    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2875    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5625    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625    1.7083    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9875    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    2.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4500    2.8000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9625   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3958    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 13  2  0     0  0
 12 10  1  0     0  0
 13  7  1  0     0  0
 14 12  2  0     0  0
 15  9  1  0     0  0
 16 12  1  0     0  0
 17 14  1  0     0  0
 18 16  1  0     0  0
 19 15  2  0     0  0
 20 11  1  0     0  0
 21 13  1  0     0  0
 22  4  2  0     0  0
 23  5  2  0     0  0
 24 25  1  0     0  0
 25 21  2  0     0  0
 26 16  1  0     0  0
 27 15  1  0     0  0
 28 24  1  0     0  0
 29 28  1  0     0  0
  5  6  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 24 20  2  0     0  0
 14 19  1  0     0  0
 17 18  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.24412514432751

><pIC50 value against TTDC00165>
8.15490195998574

$$$$

  CDK    9/16/09,9:45

 35 39  0  0  0  0  0  0  0  0999 V2000
    5.7641   -3.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629   -4.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4758   -4.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4738   -3.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920   -3.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957   -4.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9155   -4.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362   -4.4989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6325   -3.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081   -3.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3455   -3.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9033   -2.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6153   -2.0078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6105   -1.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3097    1.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8770    2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5874    3.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496   -3.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363   -2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218   -2.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   -3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399   -3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041   -1.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7 11  2  0  0  0  0 
  9 12  2  0  0  0  0 
 21 26  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 27  1  0  0  0  0 
 10 13  2  0  0  0  0 
  1 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  2  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  1  2  2  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  5  4  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 15 16  2  0  0  0  0 
 31 34  1  0  0  0  0 
  4  1  1  0  0  0  0 
 34 35  2  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.11350927482752

><pIC50 value against TTDC00165>
6.88605664769316

$$$$

          11280715322D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    3.7792   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -6.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -5.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -3.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1792   -3.0500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0792   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -2.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2292   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6417   -3.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.4917   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3458   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11 17  1  0     0  0
 12 10  1  0     0  0
 13 18  1  0     0  0
 14  6  1  0     0  0
 15 27  1  0     0  0
 16  3  2  0     0  0
 17 22  1  0     0  0
 18 12  1  0     0  0
 19 12  2  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 36  1  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29  7  2  0     0  0
 30  9  1  0     0  0
 31 11  1  0     0  0
 32 11  1  0     0  0
 33 15  1  0     0  0
 34 29  1  0     0  0
 35 31  1  0     0  0
 36 32  1  0     0  0
  8  4  1  0     0  0
  7  5  1  0     0  0
 17 23  2  0     0  0
 34 30  2  0     0  0
 24 35  1  0     0  0
 15 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.3767507096021

><pIC50 value against TTDC00165>
6.72124639904717

$$$$

          11280714572D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.6750   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -5.8375    0.0000 N   0  3  0  0  0  0           0  0  0
    3.9542   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.9625   -4.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2667   -5.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.2417   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5292   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0125   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9 10  2  0     0  0
 10  8  1  0     0  0
 11  3  2  0     0  0
 12 20  2  0     0  0
 13 23  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16  6  2  0     0  0
 17  5  2  0     0  0
 18 11  1  0     0  0
 19 27  2  0     0  0
 20 28  1  0     0  0
 21 15  1  0     0  0
 22 15  1  0     0  0
 23 22  1  0     0  0
 24 21  1  0     0  0
 25  8  1  0     0  0
 26  9  1  0     0  0
 27 18  1  0     0  0
 28 18  2  0     0  0
 29 13  1  0     0  0
  4  3  1  0     0  0
  7  9  1  0     0  0
 13 24  1  0     0  0
 19 12  1  0     0  0
M  CHG  2   6   1  14  -1
M  END

><pIC50 value against TTDC00088>
6.50863830616573

><pIC50 value against TTDC00165>
5.65560772631489

$$$$

          11280715462D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    1.7375    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500    0.7833    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2167    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    1.8583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9500    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417    1.1833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1958   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0208   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5000   -1.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3875   -0.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0292   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2000    2.0000    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.6208   -0.4792    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.3625    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6375    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3500    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  9  2  0     0  0
  9  2  1  0     0  0
 10 11  1  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14  5  1  0     0  0
 15  8  1  0     0  0
 16 18  2  0     0  0
 17 16  1  0     0  0
 18 13  1  0     0  0
 19 12  2  0     0  0
 20 10  1  0     0  0
 21 10  2  0     0  0
 22  6  2  0     0  0
 23  3  1  0     0  0
 24 11  2  0     0  0
 25 17  2  0     0  0
 26 12  1  0     0  0
 27 13  1  0     0  0
 28 17  1  0     0  0
 29 21  1  0     0  0
 30 20  1  0     0  0
 31 32  2  0     0  0
 32 21  1  0     0  0
 33 20  2  0     0  0
  5  4  2  0     0  0
 19 16  1  0     0  0
 14 15  2  0     0  0
 33 31  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.02227639471115

><pIC50 value against TTDC00165>
5.58686794956513

$$$$

          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 TTDC00088>
6.58502665202918

><pIC50 value against TTDC00165>
7.52287874528034

$$$$

  CDK    9/16/09,9:55

 26 28  0  0  0  0  0  0  0  0999 V2000
   -3.3794    2.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677    1.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    2.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515    2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697    3.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391    3.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957    1.7309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865    1.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058    2.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227    2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212    2.1573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945    1.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849    3.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    0.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -0.3453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    0.4442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038   -1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661    0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    1.5103    0.0000 C   0  0  0  0  0  0  0  0  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 
  5  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  2  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 18 19  2  0  0  0  0 
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  8 10  2  0  0  0  0 
  2  3  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 
 14 18  1  0  0  0  0 
  8 11  2  0  0  0  0 
 21 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 24  1  0  0  0  0 
  7 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 24 26  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
8.22184874961636

><pIC50 value against TTDC00165>
6.34678748622466

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    0.7417    1.1333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750    1.1333    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0292    1.9583    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4625   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    2.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875    1.1333    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8875   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542    2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1208   -2.1667    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.5458   -2.1667    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8333   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.3125    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.4000   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -1.5042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.0250   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5458   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2583   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6  9  3  0     0  0
  7  4  2  0     0  0
  8  3  2  0     0  0
  9 21  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  2  1  0     0  0
 13 11  2  0     0  0
 14  7  1  0     0  0
 15  8  1  0     0  0
 16 10  1  0     0  0
 17 22  1  0     0  0
 18 24  1  0     0  0
 19 20  1  0     0  0
 20 18  1  0     0  0
 21 25  1  0     0  0
 22 31  2  0     0  0
 23 11  1  0     0  0
 24 17  1  0     0  0
 25  5  1  0     0  0
 26 13  1  0     0  0
 27 14  1  0     0  0
 28 16  1  0     0  0
 29 16  2  0     0  0
 30 28  2  0     0  0
 31 29  1  0     0  0
 32 18  1  0     0  0
 33 19  1  0     0  0
 34 19  1  0     0  0
 12 15  2  0     0  0
 30 22  1  0     0  0
 14 26  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.52287874528034

><pIC50 value against TTDC00165>
6.52287874528034

$$$$

          11280715062D 1   1.00000     0.00000     0

 28 33  0     0  0            999 V2000
    1.6667    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
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 21  5  2  0     0  0
 22  4  2  0     0  0
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 24 18  2  0     0  0
 19 23  1  0     0  0
 16 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.95078197732982

><pIC50 value against TTDC00165>
8.22184874961636

$$$$

  Mrv0541 04051115152D          

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M  END

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00165>
7.39794000867204

$$$$

  CDK    9/16/09,10:4

 28 31  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0 
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 14 15  1  0  0  0  0 
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 16 17  2  0  0  0  0 
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 17 18  1  0  0  0  0 
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M  END

><pIC50 value against TTDC00088>
5.58502665202918

><pIC50 value against TTDC00165>
7.22184874961636

$$$$

  CDK    9/16/09,9:56

 36 40  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0  0  0  0 
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 23 24  1  0  0  0  0 
 10 11  2  0  0  0  0 
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 12 13  2  0  0  0  0 
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 20 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
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 30 31  1  0  0  0  0 
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 31 32  1  0  0  0  0 
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 31 33  1  0  0  0  0 
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 32 34  1  0  0  0  0 
 14 16  1  0  0  0  0 
 34 35  1  0  0  0  0 
  5  6  1  0  0  0  0 
 34 36  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.34678748622466

><pIC50 value against TTDC00165>
7.42021640338319

$$$$

          05270816392D 1   1.00000     0.00000     0

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 23 24  1  0     0  0
 24  1  1  0     0  0
 12 16  1  0     0  0
 24 25  2  0     0  0
  6  7  2  0     0  0
 24 26  2  0     0  0
  7  2  1  0     0  0
  3 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.15490195998574

><pIC50 value against TTDC00165>
5.69897000433602

$$$$

          11280715432D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    2.1042   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6792   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    0.4083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5375   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0375   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1125   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -3.3042    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  9  2  0     0  0
  6  1  2  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  6  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14  8  1  0     0  0
 15 12  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 20  1  0     0  0
  8 11  1  0     0  0
  3  5  1  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.59687947882418

><pIC50 value against TTDC00165>
6.90308998699194

$$$$

          11280715062D 1   1.00000     0.00000     0

 37 43  0     0  0            999 V2000
   -0.5333    0.9208    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0208    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083    3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292    3.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    4.2750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2583    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    3.0458    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2750    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2000    3.9583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2625   -1.8417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4250   -3.0125    0.0000 S   0  0  0  0  0  0           0  0  0
    2.0667    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6833    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    3.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458    0.9083    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0583   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6375   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  2  0     0  0
  5 11  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  8  2  0     0  0
 11 12  2  0     0  0
 12  2  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16  8  1  0     0  0
 17 20  1  0     0  0
 18 12  1  0     0  0
 19 10  1  0     0  0
 20 25  1  0     0  0
 21  7  2  0     0  0
 22  6  2  0     0  0
 23 30  1  0     0  0
 24 35  1  0     0  0
 25 18  2  0     0  0
 26  1  1  0     0  0
 27 16  2  0     0  0
 28 26  1  0     0  0
 29 27  1  0     0  0
 30 28  1  0     0  0
 31 14  1  0     0  0
 32 27  1  0     0  0
 33 23  1  0     0  0
 34 23  1  0     0  0
 35 34  1  0     0  0
 36 33  1  0     0  0
 37 32  1  0     0  0
  4 10  1  0     0  0
 19 29  2  0     0  0
  3  5  2  0     0  0
 13 20  2  0     0  0
  7  9  1  0     0  0
 36 24  1  0     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.89962945488244

><pIC50 value against TTDC00165>
7.32790214206428

$$$$

          11280715062D 1   1.00000     0.00000     0

 37 43  0     0  0            999 V2000
   -0.5333    0.9208    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0208    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083    3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292    3.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    4.2750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2583    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    3.0458    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2750    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2000    3.9583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2625   -1.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0667    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4250   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7208    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6833    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    3.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458    0.9083    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0583   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6375   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  2  0     0  0
  5 11  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  8  2  0     0  0
 11 12  2  0     0  0
 12  2  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16  8  1  0     0  0
 17 20  1  0     0  0
 18 12  1  0     0  0
 19 10  1  0     0  0
 20 24  1  0     0  0
 21  7  2  0     0  0
 22  6  2  0     0  0
 23 30  1  0     0  0
 24 18  2  0     0  0
 25  1  1  0     0  0
 26 35  1  0     0  0
 27 16  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 30 28  1  0     0  0
 31 14  1  0     0  0
 32 27  1  0     0  0
 33 23  1  0     0  0
 34 23  1  0     0  0
 35 34  1  0     0  0
 36 33  1  0     0  0
 37 32  1  0     0  0
  4 10  1  0     0  0
 19 29  2  0     0  0
  3  5  2  0     0  0
 13 20  2  0     0  0
  7  9  1  0     0  0
 36 26  1  0     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.14508697769215

><pIC50 value against TTDC00165>
7.67778070526608

$$$$

          11280714472D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    7.1125   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8292    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125    0.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5500    0.4583    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4000    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.4750    0.0000 S   0  0  0  0  0  0           0  0  0
    3.5042   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -2.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6875    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667    0.8708    0.0000 F   0  0  0  0  0  0           0  0  0
    8.9625   -0.2667    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1375    1.1750    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5500   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4125   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  4  2  0     0  0
  9  1  1  0     0  0
 10 11  1  0     0  0
 11  8  1  0     0  0
 12 13  1  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15 14  2  0     0  0
 16  9  1  0     0  0
 17  7  2  0     0  0
 18 11  2  0     0  0
 19  6  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22 16  1  0     0  0
 23 16  1  0     0  0
 24 16  1  0     0  0
  3  5  2  0     0  0
 17 18  1  0     0  0
 12 15  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.26360349772336

><pIC50 value against TTDC00165>
5.44977164694491

$$$$

  CDK    9/16/09,9:55

 27 29  0  0  0  0  0  0  0  0999 V2000
   13.4596    2.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4583    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1713    1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8906    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8874    2.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1693    2.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5998    2.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3164    2.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3178    1.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0334    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7469    1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7401    2.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0239    2.8765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0366    0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3714   -0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6299   -0.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4549   -0.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7060   -0.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9428   -1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5299   -0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9795   -0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9041    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7433    1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0294    1.6219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7421    0.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0306    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1698    0.3820    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 13  8  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
  5  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  1  0  0  0  0 
 10 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 24 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
9

><pIC50 value against TTDC00165>
7.30102999566398

$$$$

          11280715322D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    4.8125   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -6.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5667   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -6.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8917   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -3.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1917   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -3.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2375   -2.5125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3083   -2.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9167   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -3.8167    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  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13  3  2  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16 29  2  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19  7  2  0     0  0
 20 14  1  0     0  0
 21 23  1  0     0  0
 22 17  1  0     0  0
 23 18  2  0     0  0
 24  9  1  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
 27 19  1  0     0  0
 28 30  2  0     0  0
 29 31  1  0     0  0
 30 25  1  0     0  0
 31 25  2  0     0  0
 32 26  1  0     0  0
  4  8  1  0     0  0
  5  7  1  0     0  0
 22 21  2  0     0  0
 24 27  2  0     0  0
 28 16  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.53760200210104

><pIC50 value against TTDC00165>
5.93930215964639

$$$$

          11280715552D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   -0.6007  -17.8143    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3151  -17.3944    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0277  -17.8028    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0326  -18.6282    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3187  -19.0434    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5998  -18.6334    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7490  -19.0374    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4616  -18.6216    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7528  -19.8624    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4691  -20.2716    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4729  -21.0966    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1096  -17.3978    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8256  -17.8076    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8253  -18.6344    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5405  -19.0441    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2544  -18.6289    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2486  -17.7996    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5329  -17.3937    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9601  -17.3819    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9710  -19.0378    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9752  -19.8627    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6833  -18.6216    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2606  -20.2767    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2645  -21.1010    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9816  -21.5106    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6963  -21.0901    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6889  -20.2672    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3998  -19.8487    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1178  -20.2551    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
  1  6  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  2  3  1  0     0  0
 16 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  3  4  1  0     0  0
 20 22  2  0     0  0
 10 11  1  0     0  0
 21 23  2  0     0  0
  4  5  1  0     0  0
 23 24  1  0     0  0
  5  6  1  0     0  0
 24 25  2  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
  1  2  1  0     0  0
 26 27  2  0     0  0
 27 21  1  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  4  7  1  0     0  0
 28 29  1  0     0  0
 12  1  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.75547548842992

><pIC50 value against TTDC00165>
6.38827669199266

$$$$

          11280715532D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
   -0.8473   -1.7791    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8484   -2.6065    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1336   -3.0194    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5828   -2.6060    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5800   -1.7755    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1354   -1.3664    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5618   -1.3668    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.2980   -3.0174    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5632   -3.0184    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2774   -2.6054    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9922   -3.0173    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7071   -3.4301    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5639   -3.8434    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2788   -4.2538    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2798   -5.0780    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5651   -5.4919    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8479   -5.0756    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8505   -4.2527    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1323   -5.4861    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5810   -5.0716    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2945   -5.4863    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0074   -5.0726    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0056   -4.2467    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2850   -3.8363    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -4.2524    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7184   -3.8313    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4345   -4.2409    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1473   -3.8255    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8634   -4.2351    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5762   -3.8197    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2924   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5729   -2.9947    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1439   -3.0005    0.0000 O   0  0  0  0  0  0           0  0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  2  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  3  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 23 26  1  0     0  0
  9 13  1  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 28 29  1  0     0  0
  1  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 30 32  1  0     0  0
 15 16  2  0     0  0
 28 33  1  1     0  0
M  END

><pIC50 value against TTDC00088>
6.85387196432176

><pIC50 value against TTDC00165>
7.32790214206428

$$$$

  SciTegic01161211252D

 26 29  0  0  0  0            999 V2000
   11.3741  -11.8431    0.0000 C   0  0
   11.3729  -12.6708    0.0000 C   0  0
   12.0858  -13.0837    0.0000 N   0  0
   12.8052  -12.6702    0.0000 C   0  0
   12.8020  -11.8392    0.0000 N   0  0
   12.0838  -11.4304    0.0000 C   0  0
   13.5200  -13.0820    0.0000 N   0  0
   14.2341  -12.6689    0.0000 C   0  0
   14.9465  -13.0857    0.0000 C   0  0
   15.6601  -12.6733    0.0000 C   0  0
   15.6599  -11.8474    0.0000 C   0  0
   14.9399  -11.4357    0.0000 C   0  0
   14.2293  -11.8505    0.0000 C   0  0
   12.0800  -10.6054    0.0000 C   0  0
   12.7466  -10.1167    0.0000 S   0  0
   12.4882   -9.3330    0.0000 C   0  0
   11.6630   -9.3371    0.0000 N   0  0
   11.4118  -10.1230    0.0000 C   0  0
   10.6928  -10.5278    0.0000 C   0  0
   12.9698   -8.6633    0.0000 C   0  0
   16.3733  -11.4333    0.0000 N   0  0
   17.0855  -11.8468    0.0000 C   0  0
   17.7968  -11.4361    0.0000 C   0  0
   17.7992  -10.6108    0.0000 O   0  0
   17.0840  -10.1977    0.0000 C   0  0
   16.3664  -10.6099    0.0000 C   0  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00088>
5.98338445244282

><pIC50 value against TTDC00165>
5.66354026615147

$$$$

          11280715332D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    1.3417   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -4.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0292   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -4.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6833   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -2.0375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3958   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8250   -1.6292    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.8583   -0.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7792   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1083   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5250   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0458   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3750    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 12 16  1  0     0  0
 13 23  1  0     0  0
 14  6  1  0     0  0
 15  3  2  0     0  0
 16 11  1  0     0  0
 17 11  2  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20 12  1  0     0  0
 21 12  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 24  7  2  0     0  0
 25 26  2  0     0  0
 26 19  1  0     0  0
 27 18  2  0     0  0
 28  9  1  0     0  0
 29 25  1  0     0  0
 30 13  1  0     0  0
 31 24  1  0     0  0
 32 29  1  0     0  0
  4  8  1  0     0  0
  5  7  1  0     0  0
 27 25  1  0     0  0
 28 31  2  0     0  0
 22 13  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.92081875395237

><pIC50 value against TTDC00165>
6.90308998699194

$$$$

          11280714502D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    5.6000   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -7.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1667   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -7.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6500   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -5.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6250   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1500   -5.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2000   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -5.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6500   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9  5  1  0     0  0
 10  6  1  0     0  0
 11  3  2  0     0  0
 12 14  1  0     0  0
 13 12  2  0     0  0
 14 10  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17  7  1  0     0  0
 18 19  1  0     0  0
 19 16  2  0     0  0
 20 15  1  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23 10  2  0     0  0
 24 21  1  0     0  0
  4  8  1  0     0  0
  6  7  2  0     0  0
 20 18  2  0     0  0
 23 22  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.09691001300806

><pIC50 value against TTDC00165>
6.69897000433602

$$$$

          11280715442D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -1.7208    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083    2.1833    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0625    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333    2.1833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3875    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -1.5542    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7208    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0000   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    2.8083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8542   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7208   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2458    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -1.9167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7125   -2.4042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3792   -1.2417    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.4333   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    0.9208    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  1  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11 16  1  0     0  0
 12 13  1  0     0  0
 13  9  1  0     0  0
 14 26  1  0     0  0
 15  3  1  0     0  0
 16 12  2  0     0  0
 17 19  1  0     0  0
 18 12  1  0     0  0
 19 18  2  0     0  0
 20 21  1  0     0  0
 21 15  2  0     0  0
 22  6  1  0     0  0
 23  6  1  0     0  0
 24  6  1  0     0  0
 25  7  1  0     0  0
 26 25  2  0     0  0
 27 19  1  0     0  0
  2  4  1  0     0  0
  9 14  2  0     0  0
 10 20  2  0     0  0
 11 17  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
6.60205999132796

$$$$

          05270816392D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -1.8195   -8.3390    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.3704   -5.5249    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3716   -6.3541    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6572   -6.7679    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9364   -6.3536    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9396   -5.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6592   -5.1112    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2257   -5.1039    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5078   -5.5138    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5037   -6.3404    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7939   -5.0969    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0759   -5.5067    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2290   -5.7753    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3272   -5.1639    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1808   -6.4933    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9871   -6.3261    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5332   -6.9400    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2741   -7.7215    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4638   -7.8854    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0787   -7.2701    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6363   -8.2642    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9644   -9.0200    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3469   -9.5655    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6374   -9.1468    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.6442   -9.9705    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8129   -9.1438    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.0881   -6.7664    0.0000 C   0  0  0  0  0  0           0  0  0
 15 13  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
  2  3  2  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 18  1  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
  9 11  1  0     0  0
  3  4  1  0     0  0
 11 12  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24  1  1  0     0  0
 12 16  1  0     0  0
 24 25  2  0     0  0
  6  7  2  0     0  0
 24 26  2  0     0  0
  7  2  1  0     0  0
  3 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.15490195998574

><pIC50 value against TTDC00165>
5.74472749489669

$$$$

          11280715062D 1   1.00000     0.00000     0

 36 42  0     1  0            999 V2000
    0.6000    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375    3.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1667   -0.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8792    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125    1.8333    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9792    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    2.9208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4958    2.7500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3250   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -2.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2458    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -2.7542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9250   -3.1667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9917    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9750    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 13  2  0     0  0
 19  6  2  0     0  0
 20  5  2  0     0  0
 21 12  1  0     0  0
 22 17  2  0     0  0
 23 28  1  0     0  0
 24 11  1  0     0  0
 25 23  1  6     0  0
 26 31  1  0     0  0
 27 14  1  0     0  0
 28 35  1  0     0  0
 29 25  1  0     0  0
 30 25  1  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
 26 33  1  1     0  0
 34 24  2  0     0  0
 35 21  1  0     0  0
 36 34  1  0     0  0
  6  7  1  0     0  0
 12  8  1  0     0  0
  9 10  2  0     0  0
 36 21  2  0     0  0
 18 22  1  0     0  0
 16 15  2  0     0  0
 32 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.34678748622466

><pIC50 value against TTDC00165>
8.30102999566398

$$$$

  SciTegic12131016242D

 29 32  0  0  0  0            999 V2000
    6.1444   -8.8649    0.0000 C   0  0
    6.1442   -9.6878    0.0000 C   0  0
    6.8596  -10.0977    0.0000 C   0  0
    6.8519   -8.4467    0.0000 C   0  0
    7.5680   -8.8528    0.0000 C   0  0
    7.5780   -9.6820    0.0000 C   0  0
    8.3698   -9.9287    0.0000 N   0  0
    8.8490   -9.2519    0.0000 C   0  0
    8.3535   -8.5870    0.0000 N   0  0
    5.4300  -10.1016    0.0000 C   0  0
    4.7147   -9.6900    0.0000 C   0  0
    5.4313  -10.9269    0.0000 O   0  0
    9.6743   -9.2419    0.0000 N   0  0
    8.7810  -10.6443    0.0000 C   0  0
    8.3669  -11.3581    0.0000 C   0  0
    7.5419  -11.3545    0.0000 C   0  0
    7.1278  -12.0676    0.0000 C   0  0
    7.5391  -12.7841    0.0000 C   0  0
    8.3687  -12.7831    0.0000 C   0  0
    8.7789  -12.0696    0.0000 C   0  0
    7.1316  -10.6384    0.0000 F   0  0
    9.6042  -12.0682    0.0000 F   0  0
    4.7168   -8.8669    0.0000 C   0  0
    4.0023   -8.4554    0.0000 C   0  0
    3.2872   -8.8692    0.0000 C   0  0
    3.2911   -9.6987    0.0000 C   0  0
    4.0062  -10.1065    0.0000 C   0  0
    5.4318   -8.4548    0.0000 F   0  0
    4.0116  -10.9318    0.0000 Cl  0  0
  7 14  1  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  4  1  1  0
 16 21  1  0
  2 10  1  0
 20 22  1  0
  5  6  1  0
 11 23  2  0
 10 11  1  0
 23 24  1  0
 24 25  2  0
 10 12  2  0
 25 26  1  0
  2  3  1  0
 26 27  2  0
 27 11  1  0
  8 13  1  0
 23 28  1  0
  3  6  2  0
 27 29  1  0
M  END

><pIC50 value against TTDC00088>
7.48148606012211

><pIC50 value against TTDC00165>
6.09151498112135

$$$$

          11280715442D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -1.3208    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125    2.1333    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7375    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -1.6042    0.0000 N   0  3  0  0  0  0           0  0  0
   -1.9875    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6000   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7125    3.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3125   -1.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9792   -2.4292    0.0000 O   0  5  0  0  0  0           0  0  0
    3.6875   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8292   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7750    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667    0.0458    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  6  2  0     0  0
  5 10  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10 13  1  0     0  0
 11  4  1  0     0  0
 12 11  3  0     0  0
 13 18  2  0     0  0
 14  9  1  0     0  0
 15 22  1  0     0  0
 16  5  1  0     0  0
 17  5  2  0     0  0
 18 14  1  0     0  0
 19 21  1  0     0  0
 20  7  1  0     0  0
 21 23  2  0     0  0
 22 20  2  0     0  0
 23 18  1  0     0  0
 24  2  1  0     0  0
 25  6  1  0     0  0
 26 19  1  0     0  0
  4  3  1  0     0  0
  9 15  2  0     0  0
 10 19  2  0     0  0
M  CHG  2   5   1  16  -1
M  END

><pIC50 value against TTDC00088>
7.30102999566398

><pIC50 value against TTDC00165>
6.74472749489669

$$$$

          11280714542D 1   1.00000     0.00000     0

 32 39  0     1  0            999 V2000
    4.3875   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4542   -3.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0125   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
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 30 23  2  0     0  0
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 13 32  1  6     0  0
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 22 13  1  0     0  0
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 26 27  2  0     0  0
 18 14  2  0     0  0
 10 11  1  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.26760624017703

><pIC50 value against TTDC00165>
6.16749108729376

$$$$

  Mrv0541 04051115152D          

 30 32  0  0  0  0            999 V2000
   -1.7101   -2.2971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 29 27  2  0  0  0  0
 30 27  2  0  0  0  0
M  END

><pIC50 value against TTDC00088>
8.52287874528034

><pIC50 value against TTDC00165>
9

$$$$

          11280715452D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
   -1.1458    1.7125    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5625    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    1.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6083    2.3333    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2333    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.8458   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.1208   -2.0292    0.0000 N   0  0  0  0  0  0           0  0  0
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  9  8  1  0     0  0
 10  3  1  0     0  0
 11 15  2  0     0  0
 12 14  1  0     0  0
 13  9  1  0     0  0
 14  5  2  0     0  0
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 17 21  2  0     0  0
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 22  7  1  0     0  0
 23 22  2  0     0  0
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 25 19  1  0     0  0
 26 20  1  0     0  0
 27 14  1  0     0  0
  2  6  1  0     0  0
 10 12  2  0     0  0
  9 16  2  0     0  0
 11 17  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.22184874961636

><pIC50 value against TTDC00165>
7.15490195998574

$$$$

  SciTegic01161211252D

 27 29  0  0  0  0            999 V2000
    3.1104  -11.9162    0.0000 C   0  0
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 13  8  1  0
  1  2  2  0
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 14 15  1  0
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 23 24  1  0
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 12 13  2  0
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 25 27  1  0
M  END

><pIC50 value against TTDC00088>
7.49485002168009

><pIC50 value against TTDC00165>
7.42021640338319

$$$$

  CDK    9/16/09,9:56

 33 37  0  0  0  0  0  0  0  0999 V2000
    7.0766   -8.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6154   -9.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4284  -11.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0039   -8.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7329   -8.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0 
 14 16  1  0  0  0  0 
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 16 17  1  0  0  0  0 
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 17 18  2  0  0  0  0 
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 18 19  1  0  0  0  0 
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 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
  3 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
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 23 24  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 11  2  0  0  0  0 
  1  2  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 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 
 20 23  1  0  0  0  0 
  3  5  2  0  0  0  0 
 26 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
  8 30  1  0  0  0  0 
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 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
 15 10  1  0  0  0  0 
 31 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.63827216398241

><pIC50 value against TTDC00165>
7.34678748622466

$$$$

  SciTegic12131016242D

 25 27  0  0  0  0            999 V2000
   -3.1973   -1.4666    0.0000 C   0  0
   -3.1984   -2.2940    0.0000 C   0  0
   -2.4836   -2.7069    0.0000 C   0  0
   -1.7672   -2.2935    0.0000 C   0  0
   -1.7700   -1.4630    0.0000 C   0  0
   -2.4854   -1.0539    0.0000 C   0  0
   -1.0571   -1.0478    0.0000 N   0  0
   -0.3411   -1.4576    0.0000 C   0  0
   -0.3413   -2.2803    0.0000 N   0  0
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   -1.0520   -2.7049    0.0000 F   0  0
    0.3772   -3.5111    0.0000 C   0  0
   -0.3375   -3.9254    0.0000 C   0  0
   -0.3352   -4.7496    0.0000 C   0  0
    0.3812   -5.1606    0.0000 C   0  0
    1.0967   -4.7413    0.0000 C   0  0
    1.0908   -3.9185    0.0000 C   0  0
    0.3850   -5.9856    0.0000 S   0  0
   -0.3276   -6.4014    0.0000 N   0  0
    0.7917   -6.6958    0.0000 O   0  0
    1.2083   -5.9833    0.0000 O   0  0
   -3.9118   -1.0543    0.0000 C   0  0
  6  1  1  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  4 14  1  0
  5  7  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 10 15  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 21 23  2  0
  5  6  2  0
 21 24  2  0
 11 12  1  0
  1 25  1  0
M  END

><pIC50 value against TTDC00088>
7.49485002168009

><pIC50 value against TTDC00165>
6.82390874094432

$$$$

          11280715242D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
    2.2542    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375    1.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2667   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -1.3875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4875   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -1.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5792   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    1.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3917    1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2708   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833   -1.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1417    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -0.8792    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  2  0     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13 11  1  0     0  0
 14 10  2  0     0  0
 15 12  2  0     0  0
 16 15  1  0     0  0
 17 12  1  0     0  0
 18  5  2  0     0  0
 19  6  2  0     0  0
 20 21  1  0     0  0
 21 17  2  0     0  0
 22  9  1  0     0  0
 23 20  1  0     0  0
 24 10  1  0     0  0
 25 14  1  0     0  0
 26 24  2  0     0  0
 27 26  1  0     0  0
  6  7  1  0     0  0
 14  9  1  0     0  0
 13 15  1  0     0  0
 27 25  2  0     0  0
 16 20  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.82390874094432

><pIC50 value against TTDC00165>
6.07572071393812

$$$$

          11280715322D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    2.6000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3250   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6125   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13  3  2  0     0  0
 14 12  2  0     0  0
 15 11  1  0     0  0
 16 11  2  0     0  0
 17  7  2  0     0  0
 18 16  1  0     0  0
 19 15  2  0     0  0
 20  9  1  0     0  0
 21 18  2  0     0  0
 22 17  1  0     0  0
 23 12  1  0     0  0
 24 21  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
  8  4  1  0     0  0
  7  5  1  0     0  0
 22 20  2  0     0  0
 21 19  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.30980391997149

><pIC50 value against TTDC00165>
5.72124639904717

$$$$

  SciTegic          2D

 24 27  0  0  0  0            999 V2000
    2.8791   -7.5693    0.0000 N   0  0
    2.3271   -6.9562    0.0000 C   0  0
    1.7751   -6.3432    0.0000 C   0  0
    0.9681   -6.5147    0.0000 C   0  0
    0.4161   -5.9016    0.0000 C   0  0
    0.6710   -5.1170    0.0000 C   0  0
    1.4780   -4.9454    0.0000 C   0  0
    1.7329   -4.1608    0.0000 N   0  0
    1.1809   -3.5477    0.0000 C   0  0
    0.3739   -3.7192    0.0000 N   0  0
   -0.1781   -3.1062    0.0000 C   0  0
    0.0768   -2.3215    0.0000 C   0  0
    0.8838   -2.1500    0.0000 C   0  0
    1.4358   -2.7631    0.0000 N   0  0
    1.1387   -1.3654    0.0000 C   0  0
    0.6538   -0.6979    0.0000 C   0  0
    1.1387   -0.0305    0.0000 N   0  0
    1.9233   -0.2854    0.0000 N   0  0
    2.6378    0.1271    0.0000 N   0  0
    3.3523   -0.2854    0.0000 C   0  0
    3.3523   -1.1104    0.0000 C   0  0
    2.6378   -1.5229    0.0000 C   0  0
    1.9233   -1.1104    0.0000 C   0  0
    2.0300   -5.5585    0.0000 C   0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 15 23  2  0
 18 23  1  0
  7 24  2  0
  3 24  1  0
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00165>
8.39794000867204

$$$$

          11280715252D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    3.2667   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -2.1625    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9792   -3.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -3.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5750   -2.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9042   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1875   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -1.3667    0.0000 S   0  0  0  0  0  0           0  0  0
    7.6542   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5042   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1500   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5 10  2  0     0  0
  6  8  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  5  1  0     0  0
 10 16  1  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15 12  2  0     0  0
 16 13  1  0     0  0
 17 12  1  0     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
  7 11  2  0     0  0
  6  9  2  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.45593195564972

><pIC50 value against TTDC00165>
5.34582345812204

$$$$

          11280715542D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -0.0341    2.7774    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7484    3.1973    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4611    2.7888    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4660    1.9635    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7520    1.5482    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0331    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1823    1.5543    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.9000    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7753    0.8367    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5905    2.2712    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6762    3.1897    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3922    2.7799    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3920    1.9531    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1072    1.5434    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8211    1.9586    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8153    2.7879    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0996    3.1938    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5267    3.2056    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5376    1.5497    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5418    0.7248    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500    1.9659    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8273    0.3108    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8311   -0.5135    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5482   -0.9231    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2629   -0.5026    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2556    0.3203    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9665    0.7388    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6845    0.3324    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  4  7  1  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  1  6  1  0     0  0
 16 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
  7 10  2  0     0  0
 19 21  2  0     0  0
  3  4  1  0     0  0
 20 22  2  0     0  0
  1 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 26 20  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.61978875828839

><pIC50 value against TTDC00165>
7.85387196432176

$$$$

  SciTegic01161211253D

 21 25  0  0  0  0            999 V2000
   -2.8246    3.8041    0.0000 C   0  0
   -3.5392    2.5614    0.0000 C   0  0
   -3.5379    3.3920    0.0000 C   0  0
   -4.3276    3.6500    0.0000 O   0  0
   -4.8169    2.9786    0.0000 C   0  0
   -4.3296    2.3059    0.0000 O   0  0
   -2.0778    3.3859    0.0000 C   0  0
   -1.3971    2.1525    0.0000 C   0  0
   -0.8192    2.9253    0.0000 N   0  0
   -1.2812    3.6128    0.0000 C   0  0
   -2.1079    2.5606    0.0000 C   0  0
   -2.8237    2.1498    0.0000 C   0  0
   -1.3945    1.3286    0.0000 C   0  0
   -2.1110    0.9128    0.0000 C   0  0
   -2.8220    1.3252    0.0000 C   0  0
   -3.5325    0.9156    0.0000 C   0  0
   -3.5332    0.0940    0.0000 C   0  0
   -2.8175   -0.3164    0.0000 C   0  0
   -2.1099    0.0954    0.0000 C   0  0
   -0.9971    4.3959    0.0000 O   0  0
   -1.3930   -0.3162    0.0000 O   0  0
  8  9  1  0
  9 10  1  0
 10  7  1  0
  2  3  1  0
  3  4  1  0
 11 12  1  0
 12 15  1  0
  4  5  1  0
 14 13  1  0
 13  8  2  0
  5  6  1  0
  6  2  1  0
 14 15  2  0
  7 11  2  0
 15 16  1  0
  2 12  2  0
 16 17  2  0
 17 18  1  0
  7  1  1  0
 18 19  2  0
 19 14  1  0
  1  3  2  0
 10 20  2  0
 11  8  1  0
 19 21  1  0
M  END

><pIC50 value against TTDC00088>
7.45593195564972

><pIC50 value against TTDC00165>
5.84771165561694

$$$$

          11280715442D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   -0.8958    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    1.9083    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3208    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -0.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1833   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958    3.2458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8958   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5375   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6083   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -0.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9667   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  7  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11 15  1  0     0  0
 12  8  1  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15 13  2  0     0  0
 16 23  1  0     0  0
 17  2  1  0     0  0
 18  5  1  0     0  0
 19 16  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 20  1  0     0  0
 23 21  2  0     0  0
  4  3  1  0     0  0
  8 11  2  0     0  0
 22 16  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7

><pIC50 value against TTDC00165>
6.04575749056067

$$$$

  SciTegic01161211222D

 31 35  0  0  0  0            999 V2000
   12.5694    1.8125    0.0000 N   0  0
   12.5682    0.9852    0.0000 C   0  0
   13.2831    0.5723    0.0000 N   0  0
   13.2813    2.2253    0.0000 C   0  0
   13.9966    1.8162    0.0000 C   0  0
   13.9974    0.9893    0.0000 C   0  0
   14.7127    0.5784    0.0000 N   0  0
   15.4277    0.9931    0.0000 C   0  0
   15.4230    1.8231    0.0000 C   0  0
   14.7071    2.2303    0.0000 C   0  0
   16.1438    0.5834    0.0000 O   0  0
   11.8534    0.5732    0.0000 N   0  0
   11.8528   -0.2518    0.0000 C   0  0
   11.1379   -0.6621    0.0000 C   0  0
   11.1369   -1.4864    0.0000 C   0  0
   11.8516   -1.9003    0.0000 C   0  0
   12.5687   -1.4839    0.0000 C   0  0
   12.5662   -0.6610    0.0000 C   0  0
   11.8520   -2.7253    0.0000 N   0  0
   11.1374   -3.1388    0.0000 C   0  0
   11.1358   -3.9602    0.0000 C   0  0
   11.8487   -4.3762    0.0000 N   0  0
   12.5648   -3.9645    0.0000 C   0  0
   12.5680   -3.1369    0.0000 C   0  0
   14.7140   -0.2423    0.0000 C   0  0
   14.0476   -0.7286    0.0000 C   0  0
   14.3041   -1.5127    0.0000 C   0  0
   15.1292   -1.5110    0.0000 C   0  0
   15.3824   -0.7259    0.0000 C   0  0
   14.7027    3.0553    0.0000 C   0  0
   16.1349    2.2399    0.0000 I   0  0
 14 15  1  0
  1  2  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
 18 13  1  0
  8  9  1  0
 16 19  1  0
 19 20  1  0
  4  1  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
  2  3  1  0
  2 12  1  0
  5  6  1  0
 12 13  1  0
  3  6  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
  7 25  1  0
 13 14  2  0
 10 30  1  0
  6  7  1  0
  9 31  1  0
M  END

><pIC50 value against TTDC00088>
6.43770713554353

><pIC50 value against TTDC00165>
8.30102999566398

$$$$

          11280715062D 1   1.00000     0.00000     0

 34 40  0     0  0            999 V2000
   -0.1208    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    2.4458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5458   -0.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1625    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    1.2083    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2625    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -3.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6792    2.2958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2125    2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0458   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -4.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8250   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6958    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1750   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 13  2  0     0  0
 19 26  1  0     0  0
 20  6  2  0     0  0
 21  5  2  0     0  0
 22 12  1  0     0  0
 23 33  1  0     0  0
 24 17  2  0     0  0
 25 22  1  0     0  0
 26 25  1  0     0  0
 27 11  1  0     0  0
 28 14  1  0     0  0
 29 19  1  0     0  0
 30 19  1  0     0  0
 31 27  2  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 31  1  0     0  0
  6  7  1  0     0  0
 12  8  1  0     0  0
  9 10  2  0     0  0
 34 22  2  0     0  0
 18 24  1  0     0  0
 16 15  2  0     0  0
 32 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.69250396208679

><pIC50 value against TTDC00165>
7.82390874094432

$$$$

          11280715452D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    0.9250   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -1.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0625   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708    0.8208    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9208    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    0.8208    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2083    1.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6917    0.6250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7833    2.0583    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1250   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458    1.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7833   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12 15  1  0     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15 14  1  0     0  0
 16  3  2  0     0  0
 17 10  2  0     0  0
 18 12  2  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21  7  2  0     0  0
 22 12  1  0     0  0
 23 24  1  0     0  0
 24 20  2  0     0  0
 25 19  1  0     0  0
 26  9  1  0     0  0
 27 23  1  0     0  0
 28 21  1  0     0  0
 29 22  1  0     0  0
 30 27  1  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 25 23  2  0     0  0
 28 26  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
8.09691001300806

$$$$

          11280715322D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    2.6000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3250   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6125   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3500   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -0.1792    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0958    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13  3  2  0     0  0
 14 19  1  0     0  0
 15 14  1  0     0  0
 16 12  2  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21  7  2  0     0  0
 22  9  1  0     0  0
 23 21  1  0     0  0
 24 12  1  0     0  0
 25 15  1  0     0  0
 26 15  1  0     0  0
  8  4  1  0     0  0
  7  5  1  0     0  0
 14 20  2  0     0  0
 23 22  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.49485002168009

><pIC50 value against TTDC00165>
6.50863830616573

$$$$

          11280715442D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -1.0375    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333    1.9833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4583    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -0.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3208   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333    3.3208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4000   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0333   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5375   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -0.1042    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.4958    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  7  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11  8  1  0     0  0
 12 19  1  0     0  0
 13 16  1  0     0  0
 14 18  1  0     0  0
 15 11  1  0     0  0
 16 15  2  0     0  0
 17  6  1  0     0  0
 18 20  2  0     0  0
 19 17  2  0     0  0
 20 15  1  0     0  0
 21  2  1  0     0  0
 22 14  1  0     0  0
 23  5  1  0     0  0
 24 13  1  0     0  0
  4  3  1  0     0  0
  8 12  2  0     0  0
 13 14  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.04575749056067

><pIC50 value against TTDC00165>
6.52287874528034

$$$$

          05270816392D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
   -0.1384   -1.3051    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.9704    0.2629    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2510    0.6763    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2542    1.5074    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9724    1.9163    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5417    1.9235    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8252    1.5145    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.2147   -0.8525    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.0435   -2.1114    0.0000 S   0  0  3  0  0  0           0  0  0
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   -4.3981    0.2628    0.0000 C   0  0  0  0  0  0           0  0  0
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 14 15  1  0     0  0
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 15 16  2  0     0  0
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 16 17  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
 16  1  1  0     0  0
  1 19  1  0     0  0
  7  9  1  0     0  0
  4  5  2  0     0  0
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 10 14  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22  1  1  0     0  0
  5 26  1  0     0  0
 22 23  2  0     0  0
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 22 24  2  0     0  0
 13 11  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
 12 10  2  0     0  0
 26 27  2  0     0  0
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 27 28  1  0     0  0
 25  2  1  0     0  0
 28 29  2  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 30 25  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.04575749056067

><pIC50 value against TTDC00165>
5.79588001734407

$$$$

  SciTegic01161211233D

 34 37  0  0  0  0            999 V2000
   21.1831  -12.0392    0.0000 C   0  0
   21.6537  -12.7168    0.0000 N   0  0
   21.6822  -11.3823    0.0000 C   0  0
   22.4612  -11.6538    0.0000 N   0  0
   22.4433  -12.4773    0.0000 C   0  0
   23.1464  -12.9027    0.0000 C   0  0
   23.1781  -11.2573    0.0000 C   0  0
   21.2625  -10.6625    0.0000 C   0  0
   21.6790   -9.9396    0.0000 C   0  0
   21.2600   -9.2203    0.0000 C   0  0
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   20.0126   -9.9518    0.0000 C   0  0
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   19.1876   -9.9582    0.0000 N   0  0
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   17.5486  -11.3948    0.0000 C   0  0
   17.9667  -12.1070    0.0000 C   0  0
   18.7960  -12.0979    0.0000 C   0  0
   19.1991  -11.3806    0.0000 C   0  0
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   17.1417  -13.5375    0.0000 C   0  0
   18.2754  -13.2374    0.0000 O   0  0
   16.8468  -12.4118    0.0000 O   0  0
   16.3167  -13.5307    0.0000 C   0  0
   15.9017  -14.2417    0.0000 C   0  0
   15.0767  -14.2378    0.0000 N   0  0
   14.6608  -14.9504    0.0000 C   0  0
   14.6676  -13.5214    0.0000 C   0  0
   23.8848  -11.6829    0.0000 C   0  0
   23.1933  -10.4325    0.0000 C   0  0
   13.8358  -14.9465    0.0000 C   0  0
   13.4267  -14.2301    0.0000 O   0  0
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  3  8  1  0
 16 17  1  0
  1  2  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
 19 20  2  0
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  9 10  1  0
 18 21  1  0
  4  5  1  0
 21 22  1  0
 10 11  2  0
 21 23  2  0
  2  5  2  0
 21 24  2  0
 11 12  1  0
 22 25  1  0
  5  6  1  0
 25 26  1  0
 12 13  2  0
 26 27  1  0
 13  8  1  0
 27 28  1  0
  4  3  1  0
 27 29  1  0
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  7 31  1  0
 29 34  1  0
 14 15  1  0
 28 32  1  0
  3  1  2  0
 32 33  1  0
 15 16  2  0
 33 34  1  0
M  END

><pIC50 value against TTDC00088>
7.48148606012211

><pIC50 value against TTDC00165>
6.67778070526608

$$$$

          11280715202D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    7.6750  -19.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750  -20.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917  -20.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542  -19.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417  -19.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417  -20.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792  -19.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042  -20.2667    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.1000  -19.4417    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.1042  -22.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542  -18.2125    0.0000 O   0  0  0  0  0  0           0  0  0
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  2  1  2  0     0  0
  3  2  1  0     0  0
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 10  3  1  0     0  0
 11  7  2  0     0  0
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 14 10  1  0     0  0
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 16  4  2  0     0  0
 17  6  1  0     0  0
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 19  7  1  0     0  0
 20  8  1  0     0  0
 21 12  1  0     0  0
 22 13  1  0     0  0
 23 17  1  0     0  0
 24 23  1  0     0  0
  6  9  1  0     0  0
  8  3  2  0     0  0
 13 15  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.40560744962457

><pIC50 value against TTDC00165>
5.68613277963085

$$$$

  Mrv0541 04051115152D          

 31 35  0  0  0  0            999 V2000
    5.1137    2.6311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709    1.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640    1.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034    2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068    2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177    0.1151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1006   -2.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7620    0.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -0.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    0.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  2  0  0  0  0
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 20 30  2  0  0  0  0
 22 21  1  0  0  0  0
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 23 24  1  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 TTDC00088>
7.01772876696043

><pIC50 value against TTDC00165>
6.44369749923271

$$$$

          11280714462D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    5.8042   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5167   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417    0.0708    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0917   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -2.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.8667   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3792    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.0542   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625    0.4833    0.0000 F   0  0  0  0  0  0           0  0  0
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    7.2417   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  4  2  0     0  0
  9  1  1  0     0  0
 10 11  1  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 13 10  2  0     0  0
 14 12  1  0     0  0
 15  9  1  0     0  0
 16  7  2  0     0  0
 17 11  2  0     0  0
 18 13  1  0     0  0
 19  6  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22 15  1  0     0  0
 23 15  1  0     0  0
 24 15  1  0     0  0
  3  5  2  0     0  0
 16 17  1  0     0  0
 14 18  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.92811799269387

><pIC50 value against TTDC00165>
5.19382002601611

$$$$

  CDK    9/16/09,9:45

 31 34  0  0  0  0  0  0  0  0999 V2000
   12.3102   -3.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3088   -4.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0214   -4.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0194   -3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7370   -3.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7407   -4.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601   -4.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1803   -4.2579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1766   -3.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4526   -3.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5562    3.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8410    2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -3.0235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951   -2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8808   -1.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3087   -1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7 11  2  0  0  0  0 
  9 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  2  0  0  0  0 
  1 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
  1  2  2  0  0  0  0 
 29 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.09151498112135

><pIC50 value against TTDC00165>
5.45593195564972

$$$$

  SciTegic01161211222D

 32 35  0  0  0  0            999 V2000
    0.9920    0.0625    0.0000 C   0  0
    1.7797   -0.2001    0.0000 N   0  0
    0.9920    0.8835    0.0000 C   0  0
    2.2548    0.4626    0.0000 N   0  0
    0.2793   -0.3543    0.0000 N   0  0
    0.2793    1.3003    0.0000 C   0  0
    2.0380   -0.9794    0.0000 C   0  0
    1.7797    1.1378    0.0000 C   0  0
   -0.4334    0.8835    0.0000 N   0  0
   -0.4334    0.0625    0.0000 C   0  0
    2.8424   -1.1420    0.0000 C   0  0
    1.4796   -1.5879    0.0000 C   0  0
    1.7379   -2.3798    0.0000 C   0  0
    3.1008   -1.9255    0.0000 C   0  0
   -3.2841    0.0458    0.0000 C   0  0
    0.2793    2.1213    0.0000 O   0  0
    2.5423   -2.5423    0.0000 C   0  0
   -3.2883    0.8835    0.0000 C   0  0
   -2.5715   -0.3543    0.0000 C   0  0
   -1.1503   -0.3543    0.0000 C   0  0
   -1.8630    0.0625    0.0000 C   0  0
    3.3884   -0.5251    0.0000 Cl  0  0
    0.6794   -1.4171    0.0000 Cl  0  0
   -2.5715    1.2878    0.0000 C   0  0
   -1.8588    0.8835    0.0000 C   0  0
    2.8049   -3.3258    0.0000 Cl  0  0
    2.0380    1.9213    0.0000 C   0  0
   -3.9968   -0.3626    0.0000 O   0  0
   -4.0093    1.2878    0.0000 O   0  0
   -4.7220    0.0458    0.0000 C   0  0
   -4.0093    2.1213    0.0000 C   0  0
    2.8424    2.0838    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  1  1  0
  6  3  1  0
  7  2  1  0
  8  3  1  0
  9 10  1  0
 10  5  2  0
 11  7  2  0
 12  7  1  0
 13 12  2  0
 14 11  1  0
 15 19  2  0
 16  6  2  0
 17 13  1  0
 18 24  2  0
 19 21  1  0
 20 10  1  0
 21 20  1  0
 22 11  1  0
 23 12  1  0
 24 25  1  0
 25 21  2  0
 26 17  1  0
 27  8  1  0
 28 15  1  0
 29 18  1  0
 30 28  1  0
 31 29  1  0
 32 27  1  0
  4  8  2  0
  6  9  1  0
 14 17  2  0
 15 18  1  0
M  END

><pIC50 value against TTDC00088>
6.95860731484177

><pIC50 value against TTDC00165>
5.34678748622466

$$$$

          11280715062D 1   1.00000     0.00000     0

 27 32  0     0  0            999 V2000
    0.6917    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    1.6583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2667   -1.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9750   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    0.4208    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0750    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    1.5083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4000    1.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1458   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000    0.6833    0.0000 Br  0  0  0  0  0  0           0  0  0
   -1.2333   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  6  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 13  2  0     0  0
 19  5  2  0     0  0
 20  4  2  0     0  0
 21 11  1  0     0  0
 22 17  2  0     0  0
 23 21  1  0     0  0
 24 12  1  0     0  0
 25 14  1  0     0  0
 26 27  1  0     0  0
 27 21  2  0     0  0
  5  7  1  0     0  0
 12  8  1  0     0  0
  9 10  2  0     0  0
 24 26  2  0     0  0
 18 22  1  0     0  0
 16 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.54363396687096

><pIC50 value against TTDC00165>
6.86646109162978

$$$$

          11280715062D 1   1.00000     0.00000     0

 32 37  0     0  0            999 V2000
    1.3917   -1.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9125   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625    1.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6667   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375    0.4125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2042    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    1.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292    1.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0000   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6667   -4.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2500   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  2  0     0  0
  5 11  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  8  2  0     0  0
 11 12  2  0     0  0
 12  2  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16  8  1  0     0  0
 17 20  1  0     0  0
 18 12  1  0     0  0
 19 10  1  0     0  0
 20 23  1  0     0  0
 21  7  2  0     0  0
 22  6  2  0     0  0
 23 18  2  0     0  0
 24  1  1  0     0  0
 25 16  2  0     0  0
 26 25  1  0     0  0
 27 14  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 31  1  0     0  0
 31 28  1  0     0  0
 32 29  1  0     0  0
  4 10  1  0     0  0
 19 26  2  0     0  0
  3  5  2  0     0  0
 13 20  2  0     0  0
  7  9  1  0     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.94692155651658

><pIC50 value against TTDC00165>
7.92081875395237

$$$$

          11280715062D 1   1.00000     0.00000     0

 30 35  0     0  0            999 V2000
    2.7542   -1.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2750   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250    1.5958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4667   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000    0.3583    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5667    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    1.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917    1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3625   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -4.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -1.4042    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  9  1  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9 10  2  0     0  0
 10  2  1  0     0  0
 11 12  2  0     0  0
 12  1  1  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 21  1  0     0  0
 19  7  2  0     0  0
 20  6  2  0     0  0
 21 17  2  0     0  0
 22  1  1  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
 25 14  1  0     0  0
 26 22  1  0     0  0
 27 28  1  0     0  0
 28 26  1  0     0  0
 29 30  1  0     0  0
 30 24  2  0     0  0
  5 11  1  0     0  0
 23 29  2  0     0  0
  3  4  2  0     0  0
 13 18  2  0     0  0
  7  8  1  0     0  0
 16 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.17392519729917

><pIC50 value against TTDC00165>
7.3767507096021

$$$$

  SciTegic01181116592D

 28 31  0  0  0  0            999 V2000
   -3.7348    1.4417    0.0000 N   0  0
   -3.7359    0.6143    0.0000 C   0  0
   -3.0211    0.2015    0.0000 N   0  0
   -2.3047    0.6148    0.0000 C   0  0
   -2.3075    1.4453    0.0000 C   0  0
   -3.0229    1.8545    0.0000 C   0  0
   -4.4507    0.2024    0.0000 N   0  0
   -1.5895    0.2034    0.0000 C   0  0
   -1.5060   -0.6149    0.0000 C   0  0
   -0.6988   -0.7852    0.0000 N   0  0
   -0.2874   -0.0700    0.0000 N   0  0
   -0.8405    0.5421    0.0000 C   0  0
   -4.4514   -0.6226    0.0000 C   0  0
   -5.1718   -1.0319    0.0000 N   0  0
   -5.1744   -1.8533    0.0000 N   0  0
   -4.4621   -2.2703    0.0000 C   0  0
   -3.7455   -1.8596    0.0000 C   0  0
   -3.7412   -1.0319    0.0000 C   0  0
   -4.4606   -3.0965    0.0000 N   0  0
   -5.1788   -3.5045    0.0000 C   0  0
   -5.1845   -4.3259    0.0000 C   0  0
   -4.4738   -4.7455    0.0000 N   0  0
   -3.7556   -4.3375    0.0000 C   0  0
   -3.7482   -3.5099    0.0000 C   0  0
   -2.1195   -1.1665    0.0000 C   0  0
   -2.9040   -0.9110    0.0000 C   0  0
   -1.9486   -1.9736    0.0000 C   0  0
   -0.6719    1.3497    0.0000 Cl  0  0
 13 14  2  0
  1  2  2  0
  2  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
 13 18  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 20  1  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  9 10  2  0
 10 11  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 16 19  1  0
 11 12  1  0
  9 25  1  0
 12  8  2  0
 25 26  1  0
  6  1  1  0
 25 27  1  0
  7 13  1  0
 12 28  1  0
M  END

><pIC50 value against TTDC00088>
5.81079051041769

><pIC50 value against TTDC00165>
7.65757731917779

$$$$

  SciTegic01161211232D

 23 25  0  0  0  0            999 V2000
   -0.3210    0.3085    0.0000 C   0  0
    0.4544    0.0625    0.0000 N   0  0
   -0.3210    1.1381    0.0000 C   0  0
    0.9422    0.7212    0.0000 N   0  0
   -1.0339    1.5466    0.0000 C   0  0
    0.7171   -0.7254    0.0000 C   0  0
   -1.0339   -0.0917    0.0000 N   0  0
    0.4544    1.3882    0.0000 C   0  0
   -1.7592    1.1381    0.0000 N   0  0
   -1.7592    0.3085    0.0000 C   0  0
    1.5175   -0.8922    0.0000 C   0  0
    0.1668   -1.3382    0.0000 C   0  0
    0.4169   -2.1178    0.0000 C   0  0
    1.7801   -1.6759    0.0000 C   0  0
   -1.0339    2.3763    0.0000 O   0  0
    1.2299   -2.2929    0.0000 C   0  0
    2.0678   -0.2793    0.0000 Cl  0  0
   -0.6461   -1.1631    0.0000 Cl  0  0
    1.4800   -3.0808    0.0000 Cl  0  0
    0.7171    2.1762    0.0000 C   0  0
   -2.4721   -0.0917    0.0000 C   0  0
    1.5300    2.3471    0.0000 C   0  0
   -3.1850    0.3085    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  3  1  0
  6  2  1  0
  7  1  1  0
  8  3  1  0
  9 10  1  0
 10  7  2  0
 11  6  2  0
 12  6  1  0
 13 12  2  0
 14 11  1  0
 15  5  2  0
 16 13  1  0
 17 11  1  0
 18 12  1  0
 19 16  1  0
 20  8  1  0
 21 10  1  0
 22 20  1  0
 23 21  1  0
  4  8  2  0
  5  9  1  0
 14 16  2  0
M  END

><pIC50 value against TTDC00088>
7.04575749056067

><pIC50 value against TTDC00165>
6.0268721464003

$$$$

          11280715252D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    0.2750   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -3.7625    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4833   -4.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9792   -4.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9042   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1917   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -4.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6875   -2.9667    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.0583   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -4.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1292   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  9  1  0     0  0
  6 11  2  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 11  1  0     0  0
 10  6  1  0     0  0
 11 16  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  7  1  0     0  0
 15  8  2  0     0  0
 16 14  1  0     0  0
 17  8  1  0     0  0
 18 13  1  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 21 17  1  0     0  0
 22 17  1  0     0  0
  7 12  2  0     0  0
  5 10  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.30102999566398

><pIC50 value against TTDC00165>
7.52287874528034

$$$$

          11280715462D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    5.2875    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000    1.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5667    1.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    1.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0000    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542    2.6083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2917    3.0208    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4292    2.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4292    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917    0.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4292    1.3625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1333    3.8458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    3.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    4.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  8  2  0     0  0
 10 15  2  0     0  0
 11 14  1  0     0  0
 12 13  1  0     0  0
 13  7  1  0     0  0
 14 20  2  0     0  0
 15  5  1  0     0  0
 16  2  1  0     0  0
 17  6  2  0     0  0
 18 25  1  0     0  0
 19 12  2  0     0  0
 20 21  1  0     0  0
 21 13  2  0     0  0
 22 11  1  0     0  0
 23 11  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 26 16  1  0     0  0
 27 16  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 10  4  1  0     0  0
  6  9  1  0     0  0
 29 30  1  0     0  0
 19 14  1  0     0  0
 24 18  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.0783135245164

><pIC50 value against TTDC00165>
7.88605664769316

$$$$

  SciTegic02211115552D

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

><pIC50 value against TTDC00088>
5.39794000867204

><pIC50 value against TTDC00165>
5.83863199776503

$$$$

  CDK    9/16/09,10:4

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.9748  -11.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760  -12.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616  -12.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634  -11.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484  -11.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450  -12.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262  -12.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061  -12.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095  -11.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330  -11.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033  -11.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239  -13.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376  -10.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257  -10.0362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907  -10.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025  -10.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186  -10.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300  -10.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259   -9.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -8.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -9.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461  -10.4318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891  -11.2900    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364   -8.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920   -9.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395   -8.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223   -7.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170   -7.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
  9 11  2  0  0  0  0 
  7 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 13  2  0  0  0  0 
 25 26  2  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 
 19 24  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.63827216398241

><pIC50 value against TTDC00165>
7.52287874528034

$$$$

          11280715062D 1   1.00000     0.00000     0

 38 44  0     0  0            999 V2000
   -0.2958    3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    3.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417    5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7208    1.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9875    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    3.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    4.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0875    3.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    2.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -0.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2542    2.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    5.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3875    4.9375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2208    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -1.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8792    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -3.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0000    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1042    4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8708    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 20  1  0     0  0
 17 10  1  0     0  0
 18 24  1  0     0  0
 19 30  1  0     0  0
 20 13  2  0     0  0
 21  6  2  0     0  0
 22  5  2  0     0  0
 23 12  1  0     0  0
 24 29  1  0     0  0
 25 17  2  0     0  0
 26 18  2  0     0  0
 27 23  1  0     0  0
 28 31  1  0     0  0
 29 32  1  0     0  0
 30 27  1  0     0  0
 31 19  1  0     0  0
 32 19  1  0     0  0
 33 11  1  0     0  0
 34 18  1  0     0  0
 35 14  1  0     0  0
 36 33  2  0     0  0
 37 36  1  0     0  0
 38 34  1  0     0  0
  6  7  1  0     0  0
 12  8  1  0     0  0
  9 10  2  0     0  0
 37 23  2  0     0  0
 20 25  1  0     0  0
 16 15  2  0     0  0
 28 24  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.01233373507373

><pIC50 value against TTDC00165>
7.88605664769316

$$$$

  CDK    9/16/09,9:45

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.2114   -2.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114   -3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -3.6352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829   -3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710   -3.6383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491   -3.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -2.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   -1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -3.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -4.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -3.6352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387   -3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -2.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479   -1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625   -2.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0599   -3.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -3.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   -4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963   -5.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -6.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
  8 11  2  0  0  0  0 
  7 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
  2 13  1  0  0  0  0 
  1  4  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  2  0  0  0  0 
 14 15  2  0  0  0  0 
  3  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5  4  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  7  8  1  0  0  0  0 
 12 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 22  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
7.43179827593301

><pIC50 value against TTDC00165>
5.82535880733955

$$$$

  CDK    9/16/09,9:45

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.2958   -9.8759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958  -10.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095  -11.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -9.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278   -9.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243  -10.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362  -11.1197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562  -10.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598   -9.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -9.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676  -11.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316  -11.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819  -11.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318  -10.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -9.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408   -9.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -9.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529  -10.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394  -11.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -9.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679   -8.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -8.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -8.6418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -9.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797   -9.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064   -8.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152  -12.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087  -13.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182  -13.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359  -13.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443  -12.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
  3  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5  4  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
 20 21  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5  6  2  0  0  0  0 
  8 11  2  0  0  0  0 
 20 25  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 17 20  1  0  0  0  0 
  7 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
 12 27  1  0  0  0  0 
  1  2  1  0  0  0  0 
  2 13  1  0  0  0  0 
  1  4  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  2  0  0  0  0 
 12 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 TTDC00088>
7.82390874094432

><pIC50 value against TTDC00165>
8.39794000867204

$$$$

          11280715322D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    1.3417   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -4.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0292   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -4.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6833   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -2.0375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3958   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3750    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8250   -1.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7792   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8583   -0.3417    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.1083   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0833    1.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0458   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5250   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1875    0.1708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6833   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3958   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 12 16  1  0     0  0
 13 17  1  0     0  0
 14  6  1  0     0  0
 15  3  2  0     0  0
 16 22  1  0     0  0
 17 11  1  0     0  0
 18 11  2  0     0  0
 19 12  2  0     0  0
 20 14  1  0     0  0
 21 14  2  0     0  0
 22 25  1  0     0  0
 23 24  1  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
 26 12  1  0     0  0
 27  7  2  0     0  0
 28 30  2  0     0  0
 29 20  2  0     0  0
 30 21  1  0     0  0
 31  9  1  0     0  0
 32 28  1  0     0  0
 33 27  1  0     0  0
 34 32  1  0     0  0
  4  8  1  0     0  0
  5  7  1  0     0  0
 29 28  1  0     0  0
 31 33  2  0     0  0
 16 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.09691001300806

><pIC50 value against TTDC00165>
7.11918640771921

$$$$

          11280715442D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    1.1000   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1708   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8875   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    0.7958    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7458    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333    1.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5375   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208    0.7958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8667    0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6083    2.0333    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7458   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3000   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4708    1.1958    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8875   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542    0.8208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6000   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4708    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1750    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 14  6  1  0     0  0
 15 10  1  0     0  0
 16  3  2  0     0  0
 17 10  2  0     0  0
 18 12  2  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 12  1  0     0  0
 22  7  2  0     0  0
 23 24  1  0     0  0
 24 20  2  0     0  0
 25 19  1  0     0  0
 26  9  1  0     0  0
 27 23  1  0     0  0
 28 22  1  0     0  0
 29 21  1  0     0  0
 30 21  1  0     0  0
 31 27  1  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 25 23  2  0     0  0
 28 26  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
8.18708664335714

$$$$

          11280715322D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    6.4792   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -5.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2042   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -5.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4917   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9292   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -3.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7875   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 12  3  2  0     0  0
 13  6  1  0     0  0
 14 21  2  0     0  0
 15 11  2  0     0  0
 16  7  2  0     0  0
 17  9  1  0     0  0
 18 16  1  0     0  0
 19 11  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
 22 13  1  0     0  0
 23 13  2  0     0  0
  8  4  1  0     0  0
  7  5  1  0     0  0
 14 20  1  0     0  0
 18 17  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.11918640771921

><pIC50 value against TTDC00165>
5.88605664769316

$$$$

          11280715552D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    9.3916   -7.5102    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3904   -8.3373    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1051   -8.7501    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8212   -8.3369    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8183   -7.5065    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1033   -7.0976    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5311   -7.0915    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2469   -7.5011    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2466   -8.3277    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9616   -8.7374    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6753   -8.3222    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6695   -7.4932    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9540   -7.0874    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3808   -7.0757    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6758   -8.7492    0.0000 N   0  0  3  0  0  0           0  0  0
    7.9617   -8.3294    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2492   -8.7377    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2443   -9.5628    0.0000 N   0  0  3  0  0  0           0  0  0
    7.9581   -9.9779    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6768   -9.5680    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3917   -8.7310    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3959   -9.5557    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1038   -8.3149    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6815   -9.9696    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6854  -10.7936    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4023  -11.2031    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1168  -10.7827    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1094   -9.9601    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5282   -9.9719    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8200   -9.5416    0.0000 O   0  0  0  0  0  0           0  0  0
   16.5378   -9.9479    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
 15 16  1  0     0  0
  3  4  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  4  5  2  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 11 21  1  0     0  0
  2  3  2  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 21 23  2  0     0  0
  5  6  1  0     0  0
 22 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  2  0     0  0
 25 26  2  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
 13  8  1  0     0  0
 27 28  2  0     0  0
 28 22  1  0     0  0
  1  2  1  0     0  0
 18 29  1  0     0  0
 12 14  1  0     0  0
 28 30  1  0     0  0
  5  7  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.28895239613297

><pIC50 value against TTDC00165>
6.79860287567955

$$$$

  SciTegic01161211252D

 27 30  0  0  0  0            999 V2000
    2.9985  -17.6763    0.0000 C   0  0
    2.9953  -18.5040    0.0000 C   0  0
    3.7073  -18.9184    0.0000 N   0  0
    4.4276  -18.5067    0.0000 C   0  0
    4.4263  -17.6756    0.0000 N   0  0
    3.7091  -17.2652    0.0000 C   0  0
    5.1415  -18.9202    0.0000 N   0  0
    5.8565  -18.5086    0.0000 C   0  0
    6.5681  -18.9270    0.0000 C   0  0
    7.2825  -18.5162    0.0000 C   0  0
    7.2842  -17.6903    0.0000 C   0  0
    6.5652  -17.2770    0.0000 C   0  0
    5.8536  -17.6902    0.0000 C   0  0
    3.7071  -16.4402    0.0000 C   0  0
    4.3748  -15.9531    0.0000 S   0  0
    4.1180  -15.1687    0.0000 C   0  0
    3.2928  -15.1710    0.0000 N   0  0
    3.0399  -15.9563    0.0000 C   0  0
    2.3201  -16.3594    0.0000 C   0  0
    4.5457  -14.4628    0.0000 N   0  0
    7.9986  -17.2778    0.0000 N   0  0
    8.7097  -17.6928    0.0000 C   0  0
    9.4221  -17.2839    0.0000 C   0  0
    9.4264  -16.4585    0.0000 O   0  0
    8.7121  -16.0438    0.0000 C   0  0
    7.9934  -16.4545    0.0000 C   0  0
    5.3705  -14.4802    0.0000 C   0  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 13  2  0
 20 27  1  0
M  END

><pIC50 value against TTDC00088>
6.80687540164554

><pIC50 value against TTDC00165>
6.02548830726267

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    0.9542    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -0.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6750    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6792    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    3.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1042    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750    3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -0.9292    0.0000 F   0  0  0  0  0  0           0  0  0
    0.2500   -0.6250    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7500    0.5833    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.4708    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    3.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9083   -1.0417    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3333   -1.0417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6125   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167    1.4458    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1833   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3333   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458   -1.4542    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  7  1  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8  5  2  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13 14  1  0     0  0
 14 11  2  0     0  0
 15  3  1  0     0  0
 16  3  1  0     0  0
 17  3  1  0     0  0
 18 10  1  0     0  0
 19 12  2  0     0  0
 20 24  1  0     0  0
 21 26  1  0     0  0
 22 23  1  0     0  0
 23 21  1  0     0  0
 24 30  2  0     0  0
 25 11  1  0     0  0
 26 20  1  0     0  0
 27 18  1  0     0  0
 28 18  2  0     0  0
 29 27  2  0     0  0
 30 28  1  0     0  0
 31 21  1  0     0  0
 32 22  1  0     0  0
 33 22  1  0     0  0
 19  9  1  0     0  0
 29 24  1  0     0  0
  6 13  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6

><pIC50 value against TTDC00165>
6.22184874961636

$$$$

          11280715332D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    6.2042   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -5.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9417   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -5.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2292   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5125   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -3.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    8.9542   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5125   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8000   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2292   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  6  2  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13 10  1  0     0  0
 14 13  1  0     0  0
 15 11  1  0     0  0
 16 12  2  0     0  0
 17  3  2  0     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20  8  2  0     0  0
 21 10  1  0     0  0
 22 15  1  0     0  0
 23 20  1  0     0  0
  5  9  1  0     0  0
  6  8  1  0     0  0
 15 16  1  0     0  0
 21 23  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.58502665202918

><pIC50 value against TTDC00165>
6.88605664769316

$$$$

          05270816392D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   15.1145   -8.8299    0.0000 N   0  0  3  0  0  0           0  0  0
   11.5602   -6.0131    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5590   -6.8431    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2741   -7.2573    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9956   -6.8427    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9924   -6.0090    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2721   -5.5990    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7070   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4256   -6.0019    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4297   -6.8294    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1403   -5.5847    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8590   -5.9949    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1652   -6.2637    0.0000 N   0  0  0  0  0  0           0  0  0
   16.6083   -5.6517    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7550   -6.9824    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9478   -6.8151    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4012   -7.4296    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6606   -8.2119    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4716   -8.3759    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0147   -7.7601    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2970   -8.7551    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9685   -9.5117    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5867  -10.0577    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2969   -9.6386    0.0000 S   0  0  3  0  0  0           0  0  0
   15.2901  -10.4631    0.0000 O   0  0  0  0  0  0           0  0  0
   16.1222   -9.6356    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8417   -7.2558    0.0000 N   0  0  0  0  0  0           0  0  0
 15 13  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
  2  3  2  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 18  1  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
  9 11  1  0     0  0
  3  4  1  0     0  0
 11 12  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24  1  1  0     0  0
 12 16  1  0     0  0
 24 25  2  0     0  0
  6  7  2  0     0  0
 24 26  2  0     0  0
  7  2  1  0     0  0
  3 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.79588001734407

><pIC50 value against TTDC00165>
5.65757731917779

$$$$

  SciTegic01161211222D

 30 33  0  0  0  0            999 V2000
    0.6305    0.2588    0.0000 C   0  0
    1.4196    0.0000    0.0000 N   0  0
    0.6305    1.0855    0.0000 C   0  0
    1.9039    0.6639    0.0000 N   0  0
   -0.0835   -0.1545    0.0000 N   0  0
   -0.0835    1.4989    0.0000 C   0  0
    1.6785   -0.7808    0.0000 C   0  0
    1.4196    1.3361    0.0000 C   0  0
   -0.7974    1.0772    0.0000 N   0  0
   -0.7974    0.2588    0.0000 C   0  0
    2.4843   -0.9562    0.0000 C   0  0
    1.1190   -1.3946    0.0000 C   0  0
    1.3778   -2.1837    0.0000 C   0  0
    2.7432   -1.7328    0.0000 C   0  0
   -1.5156   -0.1545    0.0000 C   0  0
   -0.0835    2.3256    0.0000 O   0  0
   -2.2296    0.2588    0.0000 C   0  0
    2.1837   -2.3591    0.0000 C   0  0
   -2.9394   -0.1545    0.0000 C   0  0
    3.0313   -0.3299    0.0000 Cl  0  0
    0.3174   -1.2192    0.0000 Cl  0  0
    2.4468   -3.1357    0.0000 Cl  0  0
    1.6785    2.1252    0.0000 C   0  0
   -3.6534   -1.4071    0.0000 O   0  0
   -2.9394   -0.9895    0.0000 C   0  0
   -2.2254    1.0772    0.0000 C   0  0
   -3.6534    0.2463    0.0000 C   0  0
    2.4843    2.2880    0.0000 C   0  0
   -2.9394    1.4864    0.0000 C   0  0
   -3.6576    1.0772    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  1  1  0
  6  3  1  0
  7  2  1  0
  8  3  1  0
  9 10  1  0
 10  5  2  0
 11  7  2  0
 12  7  1  0
 13 12  2  0
 14 11  1  0
 15 10  1  0
 16  6  2  0
 17 15  1  0
 18 13  1  0
 19 17  2  0
 20 11  1  0
 21 12  1  0
 22 18  1  0
 23  8  1  0
 24 25  1  0
 25 19  1  0
 26 17  1  0
 27 19  1  0
 28 23  1  0
 29 26  2  0
 30 29  1  0
  4  8  2  0
  6  9  1  0
 14 18  2  0
 27 30  2  0
M  END

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00165>
5.53760200210104

$$$$

  SciTegic01181116592D

 21 23  0  0  0  0            999 V2000
   10.4902    1.6209    0.0000 N   0  0
   10.4891    0.7935    0.0000 C   0  0
   11.2039    0.3806    0.0000 N   0  0
   11.9203    0.7940    0.0000 C   0  0
   11.9175    1.6245    0.0000 C   0  0
   11.2021    2.0336    0.0000 C   0  0
    9.7743    0.3816    0.0000 N   0  0
   12.6355    0.3826    0.0000 C   0  0
   12.7190   -0.4358    0.0000 C   0  0
   13.5262   -0.6060    0.0000 N   0  0
   13.9376    0.1091    0.0000 N   0  0
   13.3845    0.7212    0.0000 C   0  0
    9.7736   -0.4434    0.0000 C   0  0
   12.1055   -0.9874    0.0000 C   0  0
    9.0532   -0.8528    0.0000 C   0  0
    9.0506   -1.6742    0.0000 C   0  0
    9.7629   -2.0911    0.0000 C   0  0
   10.4795   -1.6804    0.0000 C   0  0
   10.4838   -0.8528    0.0000 C   0  0
   11.3210   -0.7318    0.0000 C   0  0
   12.2764   -1.7945    0.0000 C   0  0
  5  6  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
  6  1  1  0
  7 13  1  0
  1  2  2  0
  9 14  1  0
 13 15  1  0
  2  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 14 20  1  0
  2  3  1  0
 14 21  1  0
M  END

><pIC50 value against TTDC00088>
7.4089353929735

><pIC50 value against TTDC00165>
7.65757731917779

$$$$

          11280715332D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    2.6000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.0958    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9500    0.9333    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1000   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6625    1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1000   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 12 16  1  0     0  0
 13  6  1  0     0  0
 14  3  2  0     0  0
 15 21  1  0     0  0
 16 11  1  0     0  0
 17 15  1  0     0  0
 18 11  2  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 25  1  0     0  0
 24 26  1  0     0  0
 25 12  1  0     0  0
 26 12  1  0     0  0
 27  7  2  0     0  0
 28 24  1  0     0  0
 29  9  1  0     0  0
 30 28  1  0     0  0
 31 27  1  0     0  0
 32 17  1  0     0  0
 33 17  1  0     0  0
  8  4  1  0     0  0
  7  5  1  0     0  0
 15 22  2  0     0  0
 31 29  2  0     0  0
 28 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.48148606012211

><pIC50 value against TTDC00165>
7.30102999566398

$$$$

          11280715452D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -0.6500    1.0083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2333    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3125    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583    0.8333    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1083    1.2458    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.8000    2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208    2.4208    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.3958    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.3333    0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1083    2.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5042    1.8458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8833    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7708    1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2125    3.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875    0.2083    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3958    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    3.4625    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  6  2  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  4  1  0     0  0
  9  8  2  0     0  0
 10  8  1  0     0  0
 11 20  2  0     0  0
 12  5  1  0     0  0
 13  7  2  0     0  0
 14  7  2  0     0  0
 15  4  2  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18  9  1  0     0  0
 19  2  1  0     0  0
 20 24  1  0     0  0
 21 23  2  0     0  0
 22 12  1  0     0  0
 23 22  1  0     0  0
 24 22  2  0     0  0
 25  9  1  0     0  0
  5  3  1  0     0  0
 18 16  2  0     0  0
 21 11  1  0     0  0
M  END

><pIC50 value against TTDC00088>
9.39794000867204

><pIC50 value against TTDC00165>
6.92081875395237

$$$$

  CDK    9/16/09,9:54

 38 44  0  0  0  0  0  0  0  0999 V2000
   13.0719   -5.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -5.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2703   -6.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8853   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4001   -5.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0903   -6.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7297   -6.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4308   -6.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2309   -5.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0917   -5.5350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2740   -6.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9033   -5.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6908   -6.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9652   -6.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2780   -6.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3151   -7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0454   -7.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7295   -7.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7646   -4.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5652   -4.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8011   -4.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1463   -3.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5058   -4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7164   -3.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5828   -3.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1337   -2.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4122   -2.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3996   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6780   -1.2195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6655   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9439    0.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3745    0.0303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3620    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0728    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0606    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3385    2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6272    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6429    1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15  8  1  0  0  0  0 
  9 19  1  0  0  0  0 
 20 10  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10 14  1  0  0  0  0 
 23 24  2  0  0  0  0 
  4  1  1  0  0  0  0 
 21 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 11  1  0  0  0  0 
 27 28  1  0  0  0  0 
 11 12  2  0  0  0  0 
 28 29  1  0  0  0  0 
 12 10  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  2  0  0  0  0 
  3  6  2  0  0  0  0 
 30 32  1  0  0  0  0 
 13 14  2  0  0  0  0 
 32 33  1  0  0  0  0 
  6  7  1  0  0  0  0 
 33 34  2  0  0  0  0 
 14 15  1  0  0  0  0 
 34 35  1  0  0  0  0 
  7  8  1  0  0  0  0 
 35 36  2  0  0  0  0 
 15 16  2  0  0  0  0 
 36 37  1  0  0  0  0 
  9  5  1  0  0  0  0 
 37 38  2  0  0  0  0 
 38 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.29242982390206

><pIC50 value against TTDC00165>
5.10237290870956

$$$$

          11280715552D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    0.1383  -23.0297    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5760  -22.6098    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2887  -23.0182    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2936  -23.8436    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5796  -24.2588    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1393  -23.8488    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0100  -24.2528    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7225  -23.8370    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0137  -25.0778    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8512  -22.6145    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5672  -23.0243    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5670  -23.8511    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2822  -24.2608    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9961  -23.8456    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9903  -23.0163    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2746  -22.6103    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7017  -22.5986    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7126  -24.2544    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7168  -25.0794    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250  -23.8383    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0023  -25.4934    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0061  -26.3176    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7232  -26.7273    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4379  -26.3067    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4306  -25.4839    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1415  -25.0653    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8595  -25.4718    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 13 14  2  0     0  0
  4  7  1  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  7  8  2  0     0  0
 15 17  1  0     0  0
  1  6  1  0     0  0
 14 18  1  0     0  0
  7  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 18 20  2  0     0  0
  1 10  1  0     0  0
 19 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  4  5  1  0     0  0
 23 24  1  0     0  0
 11 12  2  0     0  0
 24 25  2  0     0  0
 25 19  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.48545224733971

><pIC50 value against TTDC00165>
7.18045606445813

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    1.4792    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    2.1083    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    3.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9125    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    3.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3417    1.6958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7667    3.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    2.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    1.2958    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.6625    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9125    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -1.1917    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.5208   -1.1917    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8083   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2333   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.1917    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  4  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9 12  3  0     0  0
 10  6  2  0     0  0
 11  3  2  0     0  0
 12 18  1  0     0  0
 13  5  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 13  1  0     0  0
 17 22  1  0     0  0
 18  2  1  0     0  0
 19 25  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 28  2  0     0  0
 23 11  1  0     0  0
 24 23  2  0     0  0
 25 17  1  0     0  0
 26 16  1  0     0  0
 27 16  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
 30 19  1  0     0  0
 31 20  1  0     0  0
 32 20  1  0     0  0
 33 24  1  0     0  0
  8  5  2  0     0  0
 24 14  1  0     0  0
 22 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.52287874528034

><pIC50 value against TTDC00165>
7

$$$$

          11280715062D 1   1.00000     0.00000     0

 26 31  0     0  0            999 V2000
    0.6917    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    1.6583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3292   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -1.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9750   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    0.4208    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4583   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    1.5083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4000    1.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  7  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12 11  1  0     0  0
 13  7  1  0     0  0
 14 13  2  0     0  0
 15 12  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 11  2  0     0  0
 19  5  2  0     0  0
 20  4  2  0     0  0
 21 17  2  0     0  0
 22 12  1  0     0  0
 23 13  1  0     0  0
 24 14  1  0     0  0
 25 23  2  0     0  0
 26 25  1  0     0  0
  5  6  1  0     0  0
 14  8  1  0     0  0
  9 10  2  0     0  0
 24 26  2  0     0  0
 18 21  1  0     0  0
 16 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.1249387366083

><pIC50 value against TTDC00165>
7.65757731917779

$$$$

          11280714462D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    6.3875   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1042   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8250   -0.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6750   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -3.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2417   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -3.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9625   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4125   -0.0625    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5417   -0.3667    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2375   -1.5042    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5167   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  4  2  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  9  1  0     0  0
 12  7  2  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15  6  1  0     0  0
 16  6  1  0     0  0
 17  6  1  0     0  0
 18 11  1  0     0  0
 19 11  1  0     0  0
 20 11  1  0     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  3  5  2  0     0  0
 12 13  1  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.74472749489669

><pIC50 value against TTDC00165>
5.11350927482752

$$$$

          05270816392D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   18.6380   -1.5337    0.0000 N   0  0  3  0  0  0           0  0  0
   15.0850    1.2821    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0838    0.4524    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7986    0.0384    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5199    0.4528    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5167    1.2862    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7966    1.6960    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2310    1.7033    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9493    1.2932    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9534    0.4661    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6637    1.7104    0.0000 N   0  0  0  0  0  0           0  0  0
   19.3821    1.3003    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6878    1.0315    0.0000 N   0  0  0  0  0  0           0  0  0
   20.1312    1.6433    0.0000 N   0  0  0  0  0  0           0  0  0
   20.2778    0.3131    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4709    0.4804    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9245   -0.1339    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1838   -0.9158    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9945   -1.0798    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5374   -0.4642    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8207   -1.4589    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4924   -2.2152    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1104   -2.7610    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8203   -2.3420    0.0000 S   0  0  3  0  0  0           0  0  0
   18.8134   -3.1662    0.0000 O   0  0  0  0  0  0           0  0  0
   19.6452   -2.3390    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3696    0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6536    0.4580    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9370    0.0461    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9354   -0.7819    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6562   -1.1964    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3697   -0.7822    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 18  1  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
  9 11  1  0     0  0
  3  4  1  0     0  0
 11 12  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24  1  1  0     0  0
 12 16  1  0     0  0
 24 25  2  0     0  0
  6  7  2  0     0  0
 24 26  2  0     0  0
  7  2  1  0     0  0
 15 13  1  0     0  0
 27 28  2  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
 14 12  2  0     0  0
 29 30  2  0     0  0
  2  3  2  0     0  0
 30 31  1  0     0  0
  6  8  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
  3 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.52287874528034

><pIC50 value against TTDC00165>
5.87614835903291

$$$$

          11280715322D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    3.7792   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -6.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -5.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -3.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1792   -3.0500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0792   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -2.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2292   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0500   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0792   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -1.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0792   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13 17  1  0     0  0
 14  6  1  0     0  0
 15  3  2  0     0  0
 16 21  1  0     0  0
 17 12  1  0     0  0
 18 12  2  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 36  1  0     0  0
 24 26  1  0     0  0
 25 27  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28  7  2  0     0  0
 29 25  1  0     0  0
 30  9  1  0     0  0
 31 11  1  0     0  0
 32 11  1  0     0  0
 33 29  1  0     0  0
 34 28  1  0     0  0
 35 31  1  0     0  0
 36 32  1  0     0  0
  8  4  1  0     0  0
  7  5  1  0     0  0
 16 22  2  0     0  0
 34 30  2  0     0  0
 23 35  1  0     0  0
 29 24  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.07058107428571

><pIC50 value against TTDC00165>
6.95860731484177

$$$$

  CDK    9/16/09,9:45

 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.0595  -13.3260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595  -14.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541  -14.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541  -12.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722  -13.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687  -14.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806  -14.5696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005  -14.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040  -13.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877  -12.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118  -14.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759  -15.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872  -15.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731  -14.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867  -14.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830  -13.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958  -12.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104  -13.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077  -14.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944  -14.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199  -14.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349  -14.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0493  -13.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7469  -14.8765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207  -13.4506    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0464  -12.9231    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7644  -14.1566    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0 
  1  4  2  0  0  0  0 
  2 14  1  0  0  0  0 
  2  3  2  0  0  0  0 
 14 15  1  0  0  0  0 
  3  6  1  0  0  0  0 
 15 16  2  0  0  0  0 
  5  4  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 19 21  1  0  0  0  0 
  9 10  2  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 
  8 11  2  0  0  0  0 
 22 24  1  0  0  0  0 
 22 25  1  0  0  0  0 
  7 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.62342304294349

><pIC50 value against TTDC00165>
5.10607187345739

$$$$

          11280715322D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    4.2417   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -6.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -6.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2167   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -1.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2167   -3.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5042   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -3.2500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6792   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1750   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1458   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -2.4250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2875   -1.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4417   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5042   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11 19  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14 20  1  0     0  0
 15  6  1  0     0  0
 16  3  2  0     0  0
 17 10  2  0     0  0
 18 25  1  0     0  0
 19 26  1  0     0  0
 20 13  1  0     0  0
 21 13  2  0     0  0
 22 10  1  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27  7  2  0     0  0
 28 29  1  0     0  0
 29 24  2  0     0  0
 30 23  1  0     0  0
 31  9  1  0     0  0
 32 28  1  0     0  0
 33 27  1  0     0  0
 34 32  1  0     0  0
  4  8  1  0     0  0
  5  7  1  0     0  0
 30 28  2  0     0  0
 31 33  2  0     0  0
 18 11  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.09691001300806

><pIC50 value against TTDC00165>
7.19382002601611

$$$$

          11280715252D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    4.0167   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -2.3292    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2542   -3.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5917   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6500   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7500   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8375   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000   -3.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4292   -1.5417    0.0000 S   0  0  0  0  0  0           0  0  0
    0.9917   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -2.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -3.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1167   -4.3375    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5667   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6 10  1  0     0  0
  7 13  2  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10 13  1  0     0  0
 11  4  1  0     0  0
 12  7  1  0     0  0
 13 20  1  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16  9  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19  4  2  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
 22 18  1  0     0  0
 23 27  1  0     0  0
 24 15  1  0     0  0
 25 15  1  0     0  0
 26 15  1  0     0  0
 27 18  2  0     0  0
 28 17  1  0     0  0
  9 14  2  0     0  0
 23 28  2  0     0  0
  6 12  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00165>
6.4089353929735

$$$$

          11280715062D 1   1.00000     0.00000     0

 38 44  0     0  0            999 V2000
    0.7417    0.6583    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2625    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    2.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750    3.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125    4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0167    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875    2.7708    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5542    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -2.1042    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1458   -3.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9750    3.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0792    3.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3500    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    3.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708    0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7333   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  2  0     0  0
  5 11  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  8  2  0     0  0
 11 12  2  0     0  0
 12  2  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16  8  1  0     0  0
 17 20  1  0     0  0
 18 12  1  0     0  0
 19 10  1  0     0  0
 20 25  1  0     0  0
 21 34  1  0     0  0
 22 30  1  0     0  0
 23  7  2  0     0  0
 24  6  2  0     0  0
 25 18  2  0     0  0
 26  1  1  0     0  0
 27 16  2  0     0  0
 28 26  1  0     0  0
 29 31  1  0     0  0
 30 32  1  0     0  0
 31 21  1  0     0  0
 32 21  1  0     0  0
 33 27  1  0     0  0
 34 28  1  0     0  0
 35 14  1  0     0  0
 36 27  1  0     0  0
 37 22  1  0     0  0
 38 36  1  0     0  0
  4 10  1  0     0  0
 19 33  2  0     0  0
  3  5  2  0     0  0
 13 20  2  0     0  0
  7  9  1  0     0  0
 29 22  1  0     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.9100948885606

><pIC50 value against TTDC00165>
7.85387196432176

$$$$

          11280715062D 1   1.00000     0.00000     0

 29 34  0     0  0            999 V2000
    2.9125   -1.0125    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4292   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    2.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542    1.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7000   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    2.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417    2.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6792   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -3.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7667   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.6542    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  9  1  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9 10  2  0     0  0
 10  2  1  0     0  0
 11 12  2  0     0  0
 12  1  1  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 10  1  0     0  0
 16 21  1  0     0  0
 17 14  1  0     0  0
 18  6  2  0     0  0
 19  7  2  0     0  0
 20 16  1  0     0  0
 21 15  2  0     0  0
 22  1  1  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
 25 22  1  0     0  0
 26 27  1  0     0  0
 27 25  1  0     0  0
 28 29  1  0     0  0
 29 24  2  0     0  0
  5 11  1  0     0  0
 23 28  2  0     0  0
  3  4  2  0     0  0
 13 16  2  0     0  0
  7  8  1  0     0  0
 20 17  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.09691001300806

><pIC50 value against TTDC00165>
7.92081875395237

$$$$

          11280715532D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    4.1491   -1.3272    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9741   -1.3152    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7264   -0.6187    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3954   -2.0257    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2196   -2.0141    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6225   -1.2932    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1952   -0.5825    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3725   -0.5976    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9890    0.1627    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3292    0.6580    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6543    0.1835    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8971   -0.6049    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3422    1.4828    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0627    1.8809    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0759    2.7050    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3674    3.1295    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6442    2.7238    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6345    1.9011    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7969    3.1059    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5046    2.6820    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4887    1.8550    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1923    1.4311    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9156    1.8286    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9309    2.6543    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2229    3.0827    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9156    1.4964    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 10 13  1  0     0  0
  6  7  1  0     0  0
 13 14  2  0     0  0
  2  4  2  0     0  0
 14 15  1  0     0  0
  7  8  2  0     0  0
 15 16  2  0     0  0
  8  2  1  0     0  0
 16 17  1  0     0  0
  3  9  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
 15 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  1  3  1  0     0  0
  5  6  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 12  3  2  0     0  0
 18 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.56863623584101

><pIC50 value against TTDC00165>
7.88605664769316

$$$$

  SciTegic01161211232D

 29 32  0  0  0  0            999 V2000
    0.6250    0.4208    0.0000 C   0  0
    1.4167    0.1625    0.0000 N   0  0
    0.6250    1.2458    0.0000 C   0  0
    1.9000    0.8208    0.0000 N   0  0
   -0.0833    1.6583    0.0000 C   0  0
    1.6750   -0.6167    0.0000 C   0  0
   -0.0833    0.0083    0.0000 N   0  0
    1.4167    1.4958    0.0000 C   0  0
   -0.8000    1.2375    0.0000 N   0  0
   -0.8000    0.4208    0.0000 C   0  0
    2.4792   -0.7875    0.0000 C   0  0
    1.1167   -1.2292    0.0000 C   0  0
    1.3750   -2.0167    0.0000 C   0  0
    2.7375   -1.5667    0.0000 C   0  0
   -0.0833    2.4833    0.0000 O   0  0
    2.1792   -2.1875    0.0000 C   0  0
    3.0167   -0.1667    0.0000 Cl  0  0
    0.3167   -1.0542    0.0000 Cl  0  0
   -1.5208    0.0083    0.0000 C   0  0
    2.4375   -2.9667    0.0000 Cl  0  0
    1.6750    2.2833    0.0000 C   0  0
   -2.2250    0.4208    0.0000 C   0  0
   -2.9458    0.0083    0.0000 C   0  0
   -3.6583    0.4208    0.0000 C   0  0
   -2.9375   -0.8167    0.0000 C   0  0
    2.4792    2.4458    0.0000 C   0  0
   -4.3750    0.0083    0.0000 C   0  0
   -3.6458   -1.2292    0.0000 C   0  0
   -4.3750   -0.8167    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  3  1  0
  6  2  1  0
  7  1  1  0
  8  3  1  0
  9 10  1  0
 10  7  2  0
 11  6  2  0
 12  6  1  0
 13 12  2  0
 14 11  1  0
 15  5  2  0
 16 13  1  0
 17 11  1  0
 18 12  1  0
 19 10  1  0
 20 16  1  0
 21  8  1  0
 22 19  1  0
 23 22  1  0
 24 23  2  0
 25 23  1  0
 26 21  1  0
 27 24  1  0
 28 25  2  0
 29 28  1  0
  4  8  2  0
  5  9  1  0
 14 16  2  0
 27 29  2  0
M  END

><pIC50 value against TTDC00088>
5.74472749489669

><pIC50 value against TTDC00165>
5.14874165128093

$$$$

          11280715452D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    1.8292   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -2.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5542   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -1.9125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1583   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625    0.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2750   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0125    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875    0.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6000    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3000    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8833    2.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0125   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7333    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875    0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8708   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1583    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8708    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1458   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8625   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13 16  1  0     0  0
 14 10  1  0     0  0
 15  3  2  0     0  0
 16 14  1  0     0  0
 17 10  2  0     0  0
 18 13  2  0     0  0
 19 12  2  0     0  0
 20 12  1  0     0  0
 21 13  1  0     0  0
 22  7  2  0     0  0
 23 24  1  0     0  0
 24 20  2  0     0  0
 25 19  1  0     0  0
 26  9  1  0     0  0
 27 21  1  0     0  0
 28 23  1  0     0  0
 29 22  1  0     0  0
 30 27  2  0     0  0
 31 27  1  0     0  0
 32 28  1  0     0  0
 33 30  1  0     0  0
 34 31  2  0     0  0
 35 34  1  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 25 23  2  0     0  0
 29 26  2  0     0  0
 33 35  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.52287874528034

><pIC50 value against TTDC00165>
7.69897000433602

$$$$

  Mrv0541 04051115152D          

 28 31  0  0  0  0            999 V2000
   -2.7982    2.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266    1.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916    0.0802    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828    2.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959    2.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243    1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    0.5970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119    0.8941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705    0.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590   -1.2297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420    1.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041   -2.0143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289    2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -0.4649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443    1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -0.1678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242   -1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -2.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297   -3.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264   -1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   -1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
 12  2  1  0  0  0  0
  8  2  1  0  0  0  0
 20  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  8  1  0  0  0  0
 18  7  2  0  0  0  0
 10  7  1  0  0  0  0
 28  9  1  0  0  0  0
 18  9  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 20 11  1  0  0  0  0
 12 14  1  0  0  0  0
 21 13  2  0  0  0  0
 14 16  2  0  0  0  0
 27 15  2  0  0  0  0
 28 15  1  0  0  0  0
 16 18  1  0  0  0  0
 25 17  1  0  0  0  0
 28 17  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
5.84314809892999

><pIC50 value against TTDC00165>
7.95860731484177

$$$$

          11280715442D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   -1.0083    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    2.0500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6708    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -0.4500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2833   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -1.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292   -1.6917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9083    2.7125    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.7083   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -0.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1417   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  7  1  0     0  0
  9 14  1  0     0  0
 10  8  1  0     0  0
 11  2  1  0     0  0
 12  6  1  0     0  0
 13 10  1  0     0  0
 14 12  2  0     0  0
 15 22  2  0     0  0
 16  3  1  0     0  0
 17  5  1  0     0  0
 18 15  1  0     0  0
 19 13  1  0     0  0
 20 13  2  0     0  0
 21 19  2  0     0  0
 22 20  1  0     0  0
  2  4  1  0     0  0
  8  9  2  0     0  0
 21 15  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.44369749923271

><pIC50 value against TTDC00165>
5.71896663275227

$$$$

          11280715322D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.9375   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -8.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -7.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -5.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3792   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4875   -5.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1417   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -7.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -5.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042   -7.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13  3  2  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16 12  2  0     0  0
 17 12  1  0     0  0
 18  7  2  0     0  0
 19 20  1  0     0  0
 20 17  2  0     0  0
 21 16  1  0     0  0
 22  9  1  0     0  0
 23 19  1  0     0  0
 24 18  1  0     0  0
 25 15  1  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
  4  8  1  0     0  0
  5  7  1  0     0  0
 21 19  2  0     0  0
 22 24  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.07572071393812

><pIC50 value against TTDC00165>
6.10790539730952

$$$$

          11280715442D 1   1.00000     0.00000     0

 32 38  0     0  0            999 V2000
   -0.5208   -0.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0250   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375    2.6833    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2667    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -0.6542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1833    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -2.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0792    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208    2.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042    2.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8083   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -2.8917    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8583    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6958   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  6  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10  3  1  0     0  0
 11  1  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 11  1  0     0  0
 15 22  1  0     0  0
 16 10  1  0     0  0
 17 12  1  0     0  0
 18 14  1  0     0  0
 19  1  1  0     0  0
 20  7  2  0     0  0
 21  8  2  0     0  0
 22 19  1  0     0  0
 23 15  1  0     0  0
 24 13  1  0     0  0
 25 14  2  0     0  0
 26 16  1  0     0  0
 27 17  1  0     0  0
 28 25  1  0     0  0
 29 23  1  0     0  0
 30 23  1  0     0  0
 31 26  2  0     0  0
 32 27  2  0     0  0
  6 13  1  0     0  0
 18 15  1  0     0  0
 10  5  2  0     0  0
 24 28  2  0     0  0
 16 17  2  0     0  0
  8  9  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.10790539730952

><pIC50 value against TTDC00165>
7.15490195998574

$$$$

          11280715452D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -1.3958    2.0250    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8083    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    2.0250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8458    2.6458    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4708    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -1.7125    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8000   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0833   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2167    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0542   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -2.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -2.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2917   -1.4000    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.5125   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5125   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5042    3.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500    1.1625    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  1  1  0     0  0
  6  4  2  0     0  0
  7 12  1  0     0  0
  8  2  1  0     0  0
  9  8  2  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
 12 18  1  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16  5  2  0     0  0
 17 26  1  0     0  0
 18 13  2  0     0  0
 19 21  1  0     0  0
 20 13  1  0     0  0
 21 20  2  0     0  0
 22  7  1  0     0  0
 23  7  1  0     0  0
 24  7  1  0     0  0
 25  8  1  0     0  0
 26 25  2  0     0  0
 27 21  1  0     0  0
 28 16  1  0     0  0
 29 27  1  0     0  0
  2  6  1  0     0  0
 11 15  2  0     0  0
 10 17  2  0     0  0
 12 19  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00165>
6.4089353929735

$$$$

  CDK    9/16/09,10:4

 25 27  0  0  0  0  0  0  0  0999 V2000
    9.7751  -11.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7739  -12.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4883  -13.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4865  -11.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2013  -11.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2048  -12.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9234  -13.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6433  -12.7439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6399  -11.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9166  -11.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3526  -11.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9257  -13.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9121  -10.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6239  -10.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3401  -10.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0518  -10.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7678  -10.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4790  -10.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4749   -9.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7537   -9.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0454   -9.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1951  -10.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1861   -8.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9029   -9.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4840  -10.6840    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  7 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 19 23  1  0  0  0  0 
  9 11  2  0  0  0  0 
 23 24  1  0  0  0  0 
  4 25  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.50863830616573

><pIC50 value against TTDC00165>
6.0268721464003

$$$$

          11280715462D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    1.4917    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125    1.0625    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7792    1.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    2.3083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6458   -2.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7792    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    1.0708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6458   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125    0.2375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6500    1.0583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6500   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6542    2.7208    0.0000 Br  0  0  0  0  0  0           0  0  0
   -1.3625   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  8  2  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10 13  1  0     0  0
 11  5  2  0     0  0
 12  7  1  0     0  0
 13 19  1  0     0  0
 14  2  1  0     0  0
 15  4  2  0     0  0
 16 25  1  0     0  0
 17  6  1  0     0  0
 18 21  1  0     0  0
 19 22  2  0     0  0
 20 12  1  0     0  0
 21 20  2  0     0  0
 22 20  1  0     0  0
 23 10  1  0     0  0
 24 10  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27 14  1  0     0  0
 28 14  1  0     0  0
 29 28  1  0     0  0
 30 27  1  0     0  0
  7  9  2  0     0  0
  4  6  1  0     0  0
 29 30  1  0     0  0
 18 13  2  0     0  0
 26 16  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.36653154442041

><pIC50 value against TTDC00165>
8.69897000433602

$$$$

          11280715062D 1   1.00000     0.00000     0

 28 33  0     0  0            999 V2000
    1.7375    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2875    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7417    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625    1.7083    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4917    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    2.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4500    2.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6375   -1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9625   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  6  2  0     0  0
 10  1  1  0     0  0
 11  9  1  0     0  0
 12 19  1  0     0  0
 13  6  1  0     0  0
 14 11  1  0     0  0
 15  8  1  0     0  0
 16 10  1  0     0  0
 17 12  1  0     0  0
 18 14  1  0     0  0
 19 13  2  0     0  0
 20  4  2  0     0  0
 21  5  2  0     0  0
 22 13  1  0     0  0
 23 14  1  0     0  0
 24 15  1  0     0  0
 25 16  1  0     0  0
 26 22  1  0     0  0
 27 24  2  0     0  0
 28 25  2  0     0  0
 16 15  2  0     0  0
  9  3  1  0     0  0
 27 28  1  0     0  0
  5  7  1  0     0  0
 11 12  2  0     0  0
 17 18  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.17392519729917

><pIC50 value against TTDC00165>
7.74472749489669

$$$$

          11280715432D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    2.5750    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1417    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -2.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1417    2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5750    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    0.2833    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2792    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -4.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7167    1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6250   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.9875    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  8  1  0     0  0
  6 13  2  0     0  0
  7  1  2  0     0  0
  8 18  2  0     0  0
  9  3  1  0     0  0
 10  4  2  0     0  0
 11  5  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  4  1  0     0  0
 15  7  1  0     0  0
 16 15  2  0     0  0
 17 12  1  0     0  0
 18 23  1  0     0  0
 19 22  2  0     0  0
 20  9  1  0     0  0
 21 11  1  0     0  0
 22 20  1  0     0  0
 23 20  2  0     0  0
 24 21  1  0     0  0
 25 10  1  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 30 26  1  0     0  0
 10 16  1  0     0  0
  3  6  1  0     0  0
 30 29  1  0     0  0
 19  8  1  0     0  0
 17 21  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.69250396208679

><pIC50 value against TTDC00165>
6.93930215964639

$$$$

          11280715322D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    1.3417   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -4.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0292   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -4.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6833   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -2.0375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3958   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8250   -1.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7792   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1083   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5250   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1875    0.1708    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0458   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8583   -0.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7250   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3958   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3750    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 12 15  1  0     0  0
 13  6  1  0     0  0
 14  3  2  0     0  0
 15 11  1  0     0  0
 16 11  2  0     0  0
 17 13  1  0     0  0
 18 13  2  0     0  0
 19 12  1  0     0  0
 20 12  1  0     0  0
 21  7  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 24 17  2  0     0  0
 25  9  1  0     0  0
 26 32  1  0     0  0
 27 19  1  0     0  0
 28 20  1  0     0  0
 29 28  1  0     0  0
 30 22  1  0     0  0
 31 21  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
  4  8  1  0     0  0
  5  7  1  0     0  0
 24 22  1  0     0  0
 25 31  2  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.92081875395237

><pIC50 value against TTDC00165>
7.88605664769316

$$$$

          11280715062D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    3.6667   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -3.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2625   -4.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6250   -2.0542    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0875   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9500   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -0.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0458   -1.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6375   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6917   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -1.6417    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 10  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  8  2  0     0  0
 10 21  1  0     0  0
 11 24  2  0     0  0
 12  2  1  0     0  0
 13  4  2  0     0  0
 14  4  2  0     0  0
 15  9  1  0     0  0
 16  5  1  0     0  0
 17  4  1  0     0  0
 18 12  2  0     0  0
 19 18  1  0     0  0
 20  7  2  0     0  0
 21 27  2  0     0  0
 22 26  1  0     0  0
 23 15  1  0     0  0
 24 20  1  0     0  0
 25  6  1  0     0  0
 26 23  2  0     0  0
 27 23  1  0     0  0
  3  5  2  0     0  0
 11  9  1  0     0  0
 16 19  2  0     0  0
 22 10  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.52287874528034

><pIC50 value against TTDC00165>
5.60205999132796

$$$$

  SciTegic12131016242D

 25 27  0  0  0  0            999 V2000
    5.0736   -3.4416    0.0000 C   0  0
    5.0724   -4.2690    0.0000 C   0  0
    5.7872   -4.6819    0.0000 C   0  0
    6.5037   -4.2685    0.0000 C   0  0
    6.5008   -3.4380    0.0000 C   0  0
    5.7854   -3.0289    0.0000 C   0  0
    7.2137   -3.0228    0.0000 C   0  0
    7.9297   -3.4326    0.0000 C   0  0
    7.2106   -2.1978    0.0000 O   0  0
    7.9295   -4.2553    0.0000 C   0  0
    8.6447   -4.6650    0.0000 C   0  0
    8.6370   -3.0145    0.0000 C   0  0
    9.3528   -3.4205    0.0000 C   0  0
    9.3628   -4.2494    0.0000 C   0  0
   10.1543   -4.4960    0.0000 N   0  0
   10.6334   -3.8195    0.0000 N   0  0
   10.1380   -3.1548    0.0000 C   0  0
    5.7830   -2.2039    0.0000 F   0  0
    7.2188   -4.6799    0.0000 F   0  0
    4.3576   -4.6809    0.0000 C   0  0
    8.6297   -2.1895    0.0000 O   0  0
    9.3404   -1.7706    0.0000 C   0  0
    9.3330   -0.9457    0.0000 C   0  0
   10.0438   -0.5268    0.0000 C   0  0
   10.0364    0.2982    0.0000 C   0  0
 13 12  2  0
 12  8  1  0
 13 14  1  0
  6  1  1  0
  1  2  2  0
  5  7  1  0
  3  4  2  0
  7  8  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  6 18  1  0
  7  9  2  0
  4 19  1  0
  4  5  1  0
  2 20  1  0
  8 10  2  0
 12 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11 14  2  0
 23 24  1  0
  5  6  2  0
 24 25  1  0
M  END

><pIC50 value against TTDC00088>
8.22184874961636

><pIC50 value against TTDC00165>
5.56863623584101

$$$$

  SciTegic01161211252D

 29 32  0  0  0  0            999 V2000
   13.5260  -25.0001    0.0000 C   0  0
   13.5229  -25.8276    0.0000 C   0  0
   14.2349  -26.2422    0.0000 N   0  0
   14.9551  -25.8304    0.0000 C   0  0
   14.9539  -24.9993    0.0000 N   0  0
   14.2366  -24.5889    0.0000 C   0  0
   15.6690  -26.2438    0.0000 N   0  0
   16.3840  -25.8323    0.0000 C   0  0
   17.0956  -26.2507    0.0000 C   0  0
   17.8101  -25.8398    0.0000 C   0  0
   17.8117  -25.0140    0.0000 C   0  0
   17.0927  -24.6007    0.0000 C   0  0
   16.3811  -25.0140    0.0000 C   0  0
   14.2346  -23.7639    0.0000 C   0  0
   14.9023  -23.2768    0.0000 S   0  0
   14.6457  -22.4925    0.0000 C   0  0
   13.8205  -22.4948    0.0000 N   0  0
   13.5675  -23.2800    0.0000 C   0  0
   12.8477  -23.6832    0.0000 C   0  0
   18.5261  -24.6016    0.0000 N   0  0
   19.2372  -25.0166    0.0000 C   0  0
   19.9496  -24.6076    0.0000 C   0  0
   19.9539  -23.7823    0.0000 N   0  0
   19.2395  -23.3675    0.0000 C   0  0
   18.5210  -23.7781    0.0000 C   0  0
   20.6698  -23.3725    0.0000 C   0  0
   21.3829  -23.7842    0.0000 O   0  0
   20.6731  -22.5441    0.0000 C   0  0
   15.1289  -21.8238    0.0000 C   0  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 11 20  1  0
 20 21  1  0
  9 10  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  6  1  1  0
 23 26  1  0
 12 13  2  0
 13  8  1  0
 26 27  2  0
 26 28  1  0
  1  2  2  0
 16 29  1  0
M  END

><pIC50 value against TTDC00088>
6.36451625318509

><pIC50 value against TTDC00165>
6.03198428600636

$$$$

          11280715022D 1   1.00000     0.00000     0

 26 31  0     0  0            999 V2000
    1.0542   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3000   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -2.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -2.7625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1625   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292    0.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0167    0.3208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8375   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2625   -0.9917    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.7792   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.2792    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  2  2  0     0  0
  5  1  2  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9  3  2  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15 11  1  0     0  0
 16  6  2  0     0  0
 17  7  2  0     0  0
 18 12  1  0     0  0
 19 13  1  0     0  0
 20 18  2  0     0  0
 21 19  2  0     0  0
 22 20  1  0     0  0
 23 14  1  0     0  0
 24 15  1  0     0  0
 25 23  2  0     0  0
 26 24  2  0     0  0
 13 12  2  0     0  0
  4  9  1  0     0  0
 15 14  2  0     0  0
 21 20  1  0     0  0
  8  6  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.36653154442041

><pIC50 value against TTDC00165>
5.35654732351381

$$$$

  CDK    9/16/09,9:56

 27 31  0  0  0  0  0  0  0  0999 V2000
    6.1920   -5.8735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7309   -6.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403   -7.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9864   -6.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0175   -6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477   -7.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4515   -6.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4204   -6.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6854   -5.6563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223   -8.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251   -8.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0097   -8.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5848   -9.5849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3837   -9.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -8.5822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654   -9.9588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7629   -9.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3413  -10.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1381  -10.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3547   -9.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682   -8.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9736   -8.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227  -10.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5909  -11.5186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3247  -11.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101  -11.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5380  -10.5780    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 
  4  9  1  0  0  0  0 
 14 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  7  2  0  0  0  0 
 17 18  2  0  0  0  0 
  7  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
  3 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 11  2  0  0  0  0 
  1  2  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  5  2  0  0  0  0 
 13 14  1  0  0  0  0 
  4  5  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 23  2  0  0  0  0 
 19 23  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
8.52287874528034

><pIC50 value against TTDC00165>
7.79588001734407

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 40  0     0  0            999 V2000
    0.6000    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375    3.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1667   -0.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8792    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125    1.8333    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9792    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -2.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4000    2.9208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4958    2.7500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3250   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6875   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9750    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 13  2  0     0  0
 19 26  1  0     0  0
 20  6  2  0     0  0
 21  5  2  0     0  0
 22 12  1  0     0  0
 23 17  2  0     0  0
 24 22  1  0     0  0
 25 33  1  0     0  0
 26 24  1  0     0  0
 27 11  1  0     0  0
 28 14  1  0     0  0
 29 19  1  0     0  0
 30 19  1  0     0  0
 31 27  2  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 29  1  0     0  0
  6  7  1  0     0  0
 12  8  1  0     0  0
  9 10  2  0     0  0
 22 32  2  0     0  0
 23 18  1  0     0  0
 16 15  2  0     0  0
 34 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.89279003035213

><pIC50 value against TTDC00165>
7.82390874094432

$$$$

          11280715062D 1   1.00000     0.00000     0

 34 40  0     0  0            999 V2000
    1.6667    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.4500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667    1.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8417   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9083   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1083   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8083   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1375   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8708   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5333   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5708   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  7  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 19  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19 13  2  0     0  0
 20 12  1  0     0  0
 21  5  2  0     0  0
 22  4  2  0     0  0
 23 17  2  0     0  0
 24 26  1  0     0  0
 25 24  1  0     0  0
 26 20  2  0     0  0
 27 25  1  0     0  0
 28 14  1  0     0  0
 29 27  1  0     0  0
 30 29  2  0     0  0
 31 29  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  5  6  1  0     0  0
 11  8  1  0     0  0
  9 10  2  0     0  0
 24 18  2  0     0  0
 19 23  1  0     0  0
 16 15  2  0     0  0
 33 34  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.48412615628832

><pIC50 value against TTDC00165>
7.60205999132796

$$$$

          11280714562D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    5.6125    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917    1.5958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9417    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750    0.8125    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3292   -0.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3292   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6167   -2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7667   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042   -2.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5042    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -0.9042    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  8  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10 15  1  0     0  0
 11  9  1  0     0  0
 12 11  2  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15 13  2  0     0  0
 16  3  1  0     0  0
 17 14  1  0     0  0
 18  7  1  0     0  0
 19 20  2  0     0  0
 20 11  1  0     0  0
 21 19  1  0     0  0
  7  2  2  0     0  0
 10  6  2  0     0  0
 14 21  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7

><pIC50 value against TTDC00165>
6.04575749056067

$$$$

          11280715432D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    6.3250   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -0.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8917   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917    0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3250    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -0.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7500   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -1.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1750   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3250   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -2.9667    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  9  2  0     0  0
  6  1  2  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  6  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14  8  1  0     0  0
 15 12  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21 19  1  0     0  0
 11  8  1  0     0  0
  5  3  1  0     0  0
 21 20  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.60205999132796

><pIC50 value against TTDC00165>
6.48811663902113

$$$$

          11280715462D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    2.0792   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5125   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5125   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3667    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -4.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2292   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0708   -1.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7917   -2.4667    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0625   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -6.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7750   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -3.7542    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  1  2  0     0  0
  5  1  1  0     0  0
  6  7  2  0     0  0
  7  4  1  0     0  0
  8  5  2  0     0  0
  9  8  1  0     0  0
 10  4  1  0     0  0
 11 15  1  0     0  0
 12  3  2  0     0  0
 13  8  1  0     0  0
 14  2  1  0     0  0
 15 17  1  0     0  0
 16 26  1  0     0  0
 17 23  2  0     0  0
 18 22  1  0     0  0
 19 13  1  0     0  0
 20  6  1  0     0  0
 21  7  1  0     0  0
 22 19  2  0     0  0
 23 19  1  0     0  0
 24 11  1  0     0  0
 25 11  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28 14  1  0     0  0
 29 14  1  0     0  0
 30 20  1  0     0  0
 31 28  1  0     0  0
 32 29  1  0     0  0
  9 10  2  0     0  0
  6  3  1  0     0  0
 31 32  1  0     0  0
 18 15  2  0     0  0
 16 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.81304366453459

><pIC50 value against TTDC00165>
7.60205999132796

$$$$

          11280715532D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
   -3.4085   -1.9092    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5836   -1.8973    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8313   -1.2008    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1622   -2.6078    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3381   -2.5963    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9352   -1.8753    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3624   -1.1647    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1851   -1.1797    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5687   -0.4194    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.2284    0.0759    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9034   -0.3985    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6606   -1.1870    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2155    0.9008    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4951    1.2989    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4818    2.1230    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1902    2.5474    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.9135    2.1418    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9232    1.3190    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7608    2.5239    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0531    2.1000    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0689    1.2729    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3653    0.8491    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6419    1.2465    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6267    2.0722    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3347    2.5007    0.0000 C   0  0  0  0  0  0           0  0  0
 12  3  2  0     0  0
  1  2  1  0     0  0
 10 13  1  0     0  0
  6  7  1  0     0  0
 13 14  2  0     0  0
  2  4  2  0     0  0
 14 15  1  0     0  0
  7  8  2  0     0  0
 15 16  2  0     0  0
  8  2  1  0     0  0
 16 17  1  0     0  0
  3  9  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
 15 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  1  3  1  0     0  0
  5  6  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.85387196432176

><pIC50 value against TTDC00165>
8.3767507096021

$$$$

  SciTegic12131016242D

 31 34  0  0  0  0            999 V2000
    7.7368  -15.0888    0.0000 C   0  0
    7.7356  -15.9161    0.0000 C   0  0
    8.4504  -16.3291    0.0000 C   0  0
    9.1670  -15.9157    0.0000 C   0  0
    9.1641  -15.0851    0.0000 C   0  0
    8.4486  -14.6759    0.0000 C   0  0
    9.8770  -14.6698    0.0000 N   0  0
   10.5931  -15.0797    0.0000 C   0  0
   10.5929  -15.9024    0.0000 C   0  0
   11.3082  -16.3122    0.0000 C   0  0
   12.0221  -15.8969    0.0000 C   0  0
   12.0163  -15.0676    0.0000 C   0  0
   11.3005  -14.6615    0.0000 C   0  0
   12.7387  -16.3058    0.0000 S   0  0
   13.4511  -15.8896    0.0000 N   0  0
   14.1678  -16.2985    0.0000 C   0  0
   14.8802  -15.8823    0.0000 C   0  0
   15.5968  -16.2913    0.0000 N   0  0
   16.3092  -15.8750    0.0000 C   0  0
   15.6010  -17.1162    0.0000 C   0  0
   12.3218  -17.0181    0.0000 O   0  0
   13.1469  -17.0181    0.0000 O   0  0
    8.4502  -17.1541    0.0000 C   0  0
    8.8675  -18.4238    0.0000 N   0  0
    9.1226  -17.6393    0.0000 C   0  0
    8.0425  -18.4236    0.0000 C   0  0
    7.7903  -17.6400    0.0000 N   0  0
    6.9871  -17.4679    0.0000 C   0  0
    6.4352  -18.0786    0.0000 C   0  0
    6.6923  -18.8641    0.0000 C   0  0
    7.4948  -19.0324    0.0000 C   0  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 14 21  2  0
  2  3  1  0
 14 22  2  0
 10 11  2  0
  3 23  1  0
 23 27  1  0
  5  6  2  0
 11 12  1  0
 26 24  2  0
 24 25  1  0
 25 23  2  0
  6  1  1  0
 12 13  2  0
 26 27  1  0
 13  8  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 11 14  1  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 31 26  1  0
M  END

><pIC50 value against TTDC00088>
8.30102999566398

><pIC50 value against TTDC00165>
6.58502665202918

$$$$

  Mrv0541 04051115152D          

 19 22  0  0  0  0            999 V2000
    0.1996    2.1230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842    1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792   -1.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    2.2805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842    1.8680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -0.1681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653   -1.5658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -1.1242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923   -2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -2.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
  1 12  1  0  0  0  0
 10  2  2  0  0  0  0
  2 12  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 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  6 10  1  0  0  0  0
 16  7  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 15  2  0  0  0  0
 18 19  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
6.92081875395237

><pIC50 value against TTDC00165>
7.09691001300806

$$$$

          11280715542D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
   12.0508    1.6828    0.0000 C   0  0  3  0  0  0           0  0  0
   11.3365    2.1027    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6238    1.6943    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6189    0.8689    0.0000 N   0  0  3  0  0  0           0  0  0
   11.3329    0.4537    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0518    0.8637    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9025    0.4597    0.0000 S   0  0  3  0  0  0           0  0  0
    9.1849    0.0554    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3096   -0.2579    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4943    1.1766    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7637    2.0980    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4797    1.6882    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4795    0.8614    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1947    0.4517    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9086    0.8669    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9028    1.6962    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1871    2.1022    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6142    2.1139    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6251    0.4581    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6293   -0.3669    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3375    0.8742    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9148   -0.7809    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9186   -1.6051    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6357   -2.0148    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3504   -1.5942    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3431   -0.7714    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2061   -2.0209    0.0000 F   0  0  0  0  0  0           0  0  0
   17.0540   -0.3528    0.0000 O   0  0  0  0  0  0           0  0  0
   17.7720   -0.7593    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6410   -2.8398    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  1  6  1  0     0  0
 16 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
  7 10  2  0     0  0
 19 21  2  0     0  0
  3  4  1  0     0  0
 20 22  2  0     0  0
  1 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 26 20  1  0     0  0
 12 13  2  0     0  0
 23 27  1  0     0  0
  1  2  1  0     0  0
 26 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  4  7  1  0     0  0
 24 30  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.22184874961636

><pIC50 value against TTDC00165>
8.22184874961636

$$$$

          11280715072D 1   1.00000     0.00000     0

 32 37  0     0  0            999 V2000
    0.6000    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375    3.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1667   -0.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8792    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125    1.8333    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9792    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    2.9208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4958    2.7500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3250   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -2.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9917    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9750    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 13  2  0     0  0
 19  6  2  0     0  0
 20  5  2  0     0  0
 21 12  1  0     0  0
 22 17  2  0     0  0
 23 11  1  0     0  0
 24 30  1  0     0  0
 25 14  1  0     0  0
 26 32  1  0     0  0
 27 23  2  0     0  0
 28 27  1  0     0  0
 29 21  1  0     0  0
 30 29  1  0     0  0
 31 24  1  0     0  0
 32 31  1  0     0  0
  6  7  1  0     0  0
 12  8  1  0     0  0
  9 10  2  0     0  0
 21 28  2  0     0  0
 22 18  1  0     0  0
 16 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.57675412606319

><pIC50 value against TTDC00165>
8

$$$$

          11280715162D 1   1.00000     0.00000     0

 17 19  0     0  0            999 V2000
    0.8917    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    0.6833    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8917   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6792   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417    1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625    1.8958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4208    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    3.2958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917    2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250    2.8458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9417    3.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  7  2  0     0  0
  9  2  1  0     0  0
 10 16  2  0     0  0
 11  4  1  0     0  0
 12  9  2  0     0  0
 13 12  1  0     0  0
 14  6  2  0     0  0
 15  8  1  0     0  0
 16 14  1  0     0  0
 17  5  1  0     0  0
  4  3  2  0     0  0
 10  8  1  0     0  0
 13 11  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.39794000867204

><pIC50 value against TTDC00165>
5.09691001300806

$$$$

          11280715062D 1   1.00000     0.00000     0

 33 38  0     0  0            999 V2000
    0.7167    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.5208   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  4  2  0     0  0
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 10  2  1  0     0  0
 11  4  1  0     0  0
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 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 13  2  0     0  0
 19  6  2  0     0  0
 20  5  2  0     0  0
 21 12  1  0     0  0
 22 17  2  0     0  0
 23 11  1  0     0  0
 24 31  1  0     0  0
 25 14  1  0     0  0
 26 32  1  0     0  0
 27 23  2  0     0  0
 28 27  1  0     0  0
 29 21  1  0     0  0
 30 24  1  0     0  0
 31 33  1  0     0  0
 32 30  1  0     0  0
 33 29  1  0     0  0
  6  7  1  0     0  0
 12  8  1  0     0  0
  9 10  2  0     0  0
 28 21  2  0     0  0
 18 22  1  0     0  0
 16 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.24641694110709

><pIC50 value against TTDC00165>
7.72124639904717

$$$$

          11280714562D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    0.0167   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -3.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6583   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -4.3167    0.0000 S   0  0  0  0  0  0           0  0  0
    0.7375   -6.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7375   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -7.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542   -7.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0167   -7.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3042   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
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 10  6  1  0     0  0
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 13 10  1  0     0  0
 14  8  1  0     0  0
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 18  3  1  0     0  0
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 20 21  2  0     0  0
 21 13  1  0     0  0
 22 20  1  0     0  0
  2  7  2  0     0  0
  6 11  2  0     0  0
 15 22  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.52287874528034

><pIC50 value against TTDC00165>
6.31875876262441

$$$$

  Mrv0541 04051115152D          

 22 24  0  0  0  0            999 V2000
    1.0152    0.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152   -0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6027   -1.9793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -0.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -1.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -0.1328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -0.4299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    0.9291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515    1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2747    2.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878    3.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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 20 19  2  0  0  0  0
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M  END

><pIC50 value against TTDC00088>
7.15490195998574

><pIC50 value against TTDC00165>
6.49485002168009

$$$$

          11280715452D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
   -1.3333    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.6708    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    1.9458    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0000    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6125   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750    2.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3333   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1417    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.5292   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.6917    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    0.6833    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9542   -1.7917    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
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 10 11  1  0     0  0
 11  8  1  0     0  0
 12 22  1  0     0  0
 13  3  1  0     0  0
 14 10  1  0     0  0
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 16 14  2  0     0  0
 17 15  1  0     0  0
 18 17  2  0     0  0
 19 20  1  0     0  0
 20 13  2  0     0  0
 21  6  1  0     0  0
 22 21  2  0     0  0
 23 16  1  0     0  0
 24 17  1  0     0  0
  2  4  1  0     0  0
  8 12  2  0     0  0
  9 19  2  0     0  0
 16 18  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.50863830616573

><pIC50 value against TTDC00165>
5.70114692359029

$$$$

  SciTegic01161211222D

 24 27  0  0  0  0            999 V2000
   -0.2006    0.3637    0.0000 C   0  0
    0.5810    0.1086    0.0000 N   0  0
   -0.2006    1.1913    0.0000 C   0  0
   -0.9112   -0.0418    0.0000 N   0  0
    1.0701    0.7733    0.0000 N   0  0
    0.5810    1.4504    0.0000 C   0  0
   -0.9112    1.6051    0.0000 C   0  0
    0.8444   -0.6771    0.0000 C   0  0
   -1.6385    0.3637    0.0000 C   0  0
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    1.6469   -0.8444    0.0000 C   0  0
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   -2.3533   -0.0418    0.0000 C   0  0
   -3.1726   -0.0544    0.0000 C   0  0
   -2.7545   -0.7691    0.0000 C   0  0
    0.5434   -2.0816    0.0000 C   0  0
    1.9103   -1.6218    0.0000 C   0  0
   -0.9112    2.4327    0.0000 O   0  0
    1.3585   -2.2488    0.0000 C   0  0
    0.8444    2.2321    0.0000 S   0  0
    2.1987   -0.2174    0.0000 Cl  0  0
   -0.5225   -1.1160    0.0000 Cl  0  0
    1.6093   -3.0263    0.0000 Cl  0  0
    1.6595    2.4034    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  1  1  0
  5  2  1  0
  6  3  1  0
  7  3  1  0
  8  2  1  0
  9  4  2  0
 10  9  1  0
 11  8  2  0
 12  8  1  0
 13  9  1  0
 14 13  1  0
 15 13  1  0
 16 12  2  0
 17 11  1  0
 18  7  2  0
 19 16  1  0
 20  6  1  0
 21 11  1  0
 22 12  1  0
 23 19  1  0
 24 20  1  0
  5  6  2  0
  7 10  1  0
 14 15  1  0
 17 19  2  0
M  END

><pIC50 value against TTDC00088>
6.39794000867204

><pIC50 value against TTDC00165>
5.36653154442041

$$$$

  SciTegic01181116592D

 29 32  0  0  0  0            999 V2000
    1.4819   -6.8333    0.0000 N   0  0
    1.4807   -7.6607    0.0000 C   0  0
    2.1956   -8.0735    0.0000 N   0  0
    2.9120   -7.6602    0.0000 C   0  0
    2.9091   -6.8297    0.0000 C   0  0
    2.1938   -6.4205    0.0000 C   0  0
    0.7660   -8.0726    0.0000 N   0  0
    3.6271   -8.0716    0.0000 C   0  0
    3.7106   -8.8899    0.0000 C   0  0
    4.5179   -9.0602    0.0000 N   0  0
    4.9293   -8.3450    0.0000 N   0  0
    4.3762   -7.7329    0.0000 C   0  0
    0.7653   -8.8976    0.0000 C   0  0
    0.0449   -9.3069    0.0000 N   0  0
    0.0423  -10.1283    0.0000 C   0  0
    0.7546  -10.5453    0.0000 C   0  0
    1.4712  -10.1346    0.0000 C   0  0
    1.4755   -9.3069    0.0000 C   0  0
    0.7560  -11.3715    0.0000 N   0  0
    0.0379  -11.7795    0.0000 C   0  0
    0.0321  -12.6009    0.0000 C   0  0  2  0  0  0
    0.7429  -13.0205    0.0000 N   0  0
    1.4610  -12.6125    0.0000 C   0  0
    1.4685  -11.7849    0.0000 C   0  0
    3.0971   -9.4415    0.0000 C   0  0
    2.3127   -9.1860    0.0000 C   0  0
    3.2681  -10.2486    0.0000 C   0  0
    4.5447   -6.9253    0.0000 Cl  0  0
   -0.6858  -13.0074    0.0000 C   0  0
  1  2  2  0
  2  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
 13 18  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 20  1  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  9 10  2  0
 10 11  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 16 19  1  0
 11 12  1  0
  9 25  1  0
 12  8  2  0
 25 26  1  0
  6  1  1  0
 25 27  1  0
  7 13  1  0
 12 28  1  0
 13 14  2  0
 21 29  1  6
M  END

><pIC50 value against TTDC00088>
5.77936898055191

><pIC50 value against TTDC00165>
7.95860731484177

$$$$

  CDK    9/16/09,9:54

 33 38  0  0  0  0  0  0  0  0999 V2000
   14.3887  -17.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0779  -18.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5876  -18.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2042  -17.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7203  -17.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4097  -18.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0507  -19.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7536  -18.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5532  -17.9347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4188  -17.8657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6040  -18.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2324  -17.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0194  -19.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2919  -18.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6030  -19.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6402  -19.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3723  -20.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0581  -19.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0883  -17.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8909  -17.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1274  -16.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4709  -16.0016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8288  -16.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0374  -16.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9110  -16.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4583  -15.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7350  -14.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224  -13.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9989  -13.5392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9864  -12.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6972  -12.2861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2630  -12.3079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4207  -12.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  9  5  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15  8  1  0  0  0  0 
  9 19  1  0  0  0  0 
 20 10  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10 14  1  0  0  0  0 
 23 24  2  0  0  0  0 
  4  1  1  0  0  0  0 
 21 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 11  1  0  0  0  0 
 27 28  1  0  0  0  0 
 11 12  2  0  0  0  0 
 28 29  1  0  0  0  0 
 12 10  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3  6  2  0  0  0  0 
 30 32  2  0  0  0  0 
 13 14  2  0  0  0  0 
 31 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.20065945054642

><pIC50 value against TTDC00165>
5.20760831050175

$$$$

          11280715172D 1   1.00000     0.00000     0

 31 37  0     0  0            999 V2000
   -1.2000   -1.2625    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7125   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -1.0667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9875   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    2.0583    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0083    1.7708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7000   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -2.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8500   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -0.5750    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.4083   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -3.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0208   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083   -0.1792    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  4  1  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  1  1  0     0  0
 13 12  2  0     0  0
 14 11  1  0     0  0
 15 10  1  0     0  0
 16 12  1  0     0  0
 17  1  1  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20  8  2  0     0  0
 21  7  2  0     0  0
 22 23  1  0     0  0
 23 17  1  0     0  0
 24 18  2  0     0  0
 25 19  2  0     0  0
 26 13  1  0     0  0
 27 24  1  0     0  0
 28 16  2  0     0  0
 29 30  1  0     0  0
 30 23  1  0     0  0
 31 28  1  0     0  0
  6 13  1  0     0  0
 16 22  1  0     0  0
 10  5  1  0     0  0
 26 31  2  0     0  0
 15 14  2  0     0  0
  8  9  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.85078088734462

><pIC50 value against TTDC00165>
7.65757731917779

$$$$

  CDK    9/16/09,9:54

 33 38  0  0  0  0  0  0  0  0999 V2000
   15.6724  -20.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3616  -20.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8713  -21.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4879  -19.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0040  -20.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6933  -21.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3343  -21.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0373  -21.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8369  -20.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7024  -20.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8877  -21.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5160  -20.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3030  -21.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5756  -21.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8866  -21.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9239  -22.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6559  -23.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3418  -22.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3720  -19.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1745  -19.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4110  -19.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7546  -18.7069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1125  -19.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3211  -18.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1947  -18.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7420  -17.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0186  -17.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0060  -16.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2826  -16.2445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.2701  -15.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5466  -15.0132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9809  -14.9914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9683  -14.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9  5  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15  8  1  0  0  0  0 
  9 19  1  0  0  0  0 
 20 10  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10 14  1  0  0  0  0 
 23 24  2  0  0  0  0 
  4  1  1  0  0  0  0 
 21 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 11  1  0  0  0  0 
 27 28  1  0  0  0  0 
 11 12  2  0  0  0  0 
 28 29  1  0  0  0  0 
 12 10  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  2  0  0  0  0 
  3  6  2  0  0  0  0 
 30 32  1  0  0  0  0 
 13 14  2  0  0  0  0 
 32 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.27572413039921

><pIC50 value against TTDC00165>
5.24412514432751

$$$$

          11280714552D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    6.4417   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -2.2917    0.0000 N   0  3  0  0  0  0           0  0  0
    2.4417    1.4458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    0.6625    0.0000 S   0  0  0  0  0  0           0  0  0
    6.4417   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -1.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5875   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -2.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8667   -2.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1625   -3.1167    0.0000 O   0  5  0  0  0  0           0  0  0
    5.7250   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -1.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1542   -0.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0167   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  9  1  0     0  0
  9 13  1  0     0  0
 10  6  1  0     0  0
 11  8  2  0     0  0
 12  1  1  0     0  0
 13 19  1  0     0  0
 14  9  2  0     0  0
 15  3  1  0     0  0
 16  7  1  0     0  0
 17  3  2  0     0  0
 18  7  1  0     0  0
 19 12  2  0     0  0
 20 22  2  0     0  0
 21 19  1  0     0  0
 22 14  1  0     0  0
 23  5  1  0     0  0
 24 10  1  0     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 16 21  2  0     0  0
 11 20  1  0     0  0
 10  4  2  0     0  0
M  CHG  2   3   1  15  -1
M  END

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00165>
6.56863623584101

$$$$

          11280714572D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    7.6125    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917    1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9417    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750    0.5708    0.0000 S   0  0  0  0  0  0           0  0  0
    8.3292   -1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -2.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0500   -2.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7667   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4667   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1917   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1917   -1.1500    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  8  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 12  1  0     0  0
 10  6  1  0     0  0
 11  8  1  0     0  0
 12 11  2  0     0  0
 13 10  1  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 13  2  0     0  0
 17 13  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
  7  2  2  0     0  0
  9  6  2  0     0  0
 19 20  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.09691001300806

><pIC50 value against TTDC00165>
5.58502665202918

$$$$

          11280715252D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    2.9750   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -2.6500    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6792   -3.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2167   -3.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9667   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6167   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -1.8542    0.0000 S   0  0  0  0  0  0           0  0  0
    1.6417   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2125   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -3.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7917   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  7  2  0     0  0
  7 15  1  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 12  2  0     0  0
 15 13  1  0     0  0
 16  9  1  0     0  0
 17 16  1  0     0  0
 18 12  1  0     0  0
 19 17  1  0     0  0
 20 17  1  0     0  0
 21 20  1  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
  5 10  2  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.39794000867204

><pIC50 value against TTDC00165>
6.19382002601611

$$$$

          11280715462D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    1.4917    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125    1.0625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9375    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    1.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0667    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    2.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -2.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6542    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500    1.0583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6458    1.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2125    0.2375    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6458   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6500   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6542    3.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    3.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  2  0     0  0
  4  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  2  0     0  0
 10  5  2  0     0  0
 11 16  1  0     0  0
 12  3  1  0     0  0
 13  4  2  0     0  0
 14  8  1  0     0  0
 15  2  1  0     0  0
 16 19  1  0     0  0
 17 27  1  0     0  0
 18 12  2  0     0  0
 19 24  2  0     0  0
 20 23  1  0     0  0
 21 14  1  0     0  0
 22  6  1  0     0  0
 23 21  2  0     0  0
 24 21  1  0     0  0
 25 11  1  0     0  0
 26 11  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 12  1  0     0  0
 30 15  1  0     0  0
 31 15  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 10  9  1  0     0  0
  4  3  1  0     0  0
 33 32  1  0     0  0
 20 16  2  0     0  0
 28 17  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.63827216398241

><pIC50 value against TTDC00165>
8.69897000433602

$$$$

          11280715432D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -1.0375    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333    1.9833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4583    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -0.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3208   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333    3.3208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4000   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0333   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5375   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4958    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  7  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11  8  1  0     0  0
 12 19  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 16 18  1  0     0  0
 17  6  1  0     0  0
 18 20  2  0     0  0
 19 17  2  0     0  0
 20 15  1  0     0  0
 21  2  1  0     0  0
 22 13  1  0     0  0
 23  5  1  0     0  0
 24 16  1  0     0  0
  4  3  1  0     0  0
  8 12  2  0     0  0
 13 16  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.88605664769316

><pIC50 value against TTDC00165>
6.65757731917779

$$$$

  SciTegic01181116592D

 23 26  0  0  0  0            999 V2000
   19.8185    1.7358    0.0000 N   0  0
   19.3900   -0.0662    0.0000 C   0  0
   20.2161   -0.0721    0.0000 N   0  0
   18.8810    0.5850    0.0000 C   0  0
   19.0746    1.3888    0.0000 C   0  0
   18.4760    1.9564    0.0000 C   0  0
   17.6836    1.7214    0.0000 C   0  0
   17.4931    0.9136    0.0000 C   0  0
   18.0931    0.3496    0.0000 C   0  0
   20.5615    1.3710    0.0000 C   0  0
   20.7385    0.5652    0.0000 C   0  0
   21.5595    0.4845    0.0000 C   0  0
   21.8901    1.2405    0.0000 N   0  0
   21.2733    1.7883    0.0000 N   0  0
   18.9765   -0.7776    0.0000 C   0  0
   18.1501   -0.7729    0.0000 C   0  0
   17.7347   -1.4850    0.0000 C   0  0
   18.1443   -2.2022    0.0000 C   0  0
   18.9738   -2.2030    0.0000 C   0  0
   19.3856   -1.4904    0.0000 C   0  0
   20.2108   -1.4916    0.0000 F   0  0
   16.7059    0.6775    0.0000 C   0  0
   15.9157    0.4396    0.0000 N   0  0
  4  5  2  0
  4  2  1  0
  5  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  5  1  1  0
  6  7  2  0
 15 16  2  0
 11  3  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  2  3  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 20 15  1  0
  2 15  1  0
  9  4  1  0
 20 21  1  0
 10 11  1  0
  1 10  1  0
 22 23  3  0
  8 22  1  0
M  END

><pIC50 value against TTDC00088>
7.79588001734407

><pIC50 value against TTDC00165>
6.2839966563652

$$$$

  SciTegic01161211222D

 29 32  0  0  0  0            999 V2000
    0.5542    0.1833    0.0000 C   0  0
    1.3375   -0.0792    0.0000 N   0  0
    0.5542    1.0083    0.0000 C   0  0
    1.8167    0.5833    0.0000 N   0  0
   -0.1625   -0.2292    0.0000 N   0  0
   -0.1625    1.4208    0.0000 C   0  0
    1.6000   -0.8542    0.0000 C   0  0
    1.3375    1.2583    0.0000 C   0  0
   -0.8708    0.9958    0.0000 N   0  0
   -0.8708    0.1833    0.0000 C   0  0
    2.4000   -1.0292    0.0000 C   0  0
    1.0375   -1.4667    0.0000 C   0  0
    1.3000   -2.2542    0.0000 C   0  0
    2.6542   -1.8042    0.0000 C   0  0
   -0.1625    2.2458    0.0000 O   0  0
    2.1000   -2.4292    0.0000 C   0  0
   -1.5875   -0.2292    0.0000 C   0  0
    2.9500   -0.4042    0.0000 Cl  0  0
    0.2375   -1.2917    0.0000 Cl  0  0
   -2.3000    0.1833    0.0000 C   0  0
   -3.0083   -0.2417    0.0000 C   0  0
    2.3625   -3.2042    0.0000 Cl  0  0
    1.6000    2.0458    0.0000 C   0  0
   -3.7208    0.1708    0.0000 C   0  0
   -4.4375   -0.2417    0.0000 N   0  0
   -3.0083    1.4083    0.0000 C   0  0
   -2.3000    0.9958    0.0000 C   0  0
   -3.7250    0.9958    0.0000 C   0  0
    2.4000    2.2083    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  1  1  0
  6  3  1  0
  7  2  1  0
  8  3  1  0
  9 10  1  0
 10  5  2  0
 11  7  2  0
 12  7  1  0
 13 12  2  0
 14 11  1  0
 15  6  2  0
 16 13  1  0
 17 10  1  0
 18 11  1  0
 19 12  1  0
 20 17  1  0
 21 20  2  0
 22 16  1  0
 23  8  1  0
 24 21  1  0
 25 24  1  0
 26 27  2  0
 27 20  1  0
 28 26  1  0
 29 23  1  0
  4  8  2  0
  6  9  1  0
 14 16  2  0
 24 28  2  0
M  END

><pIC50 value against TTDC00088>
7.39794000867204

><pIC50 value against TTDC00165>
5.53760200210104

$$$$

  SciTegic01161211222D

 30 33  0  0  0  0            999 V2000
    0.6997    0.0500    0.0000 C   0  0
    1.4869   -0.2041    0.0000 N   0  0
    0.6997    0.8747    0.0000 C   0  0
    1.9660    0.4581    0.0000 N   0  0
   -0.0125   -0.3624    0.0000 N   0  0
   -0.0125    1.2870    0.0000 C   0  0
    1.7410   -0.9871    0.0000 C   0  0
    1.4869    1.1246    0.0000 C   0  0
   -0.7205    0.8705    0.0000 N   0  0
   -0.7205    0.0500    0.0000 C   0  0
    2.5490   -1.1538    0.0000 C   0  0
    1.1871   -1.5994    0.0000 C   0  0
    1.4412   -2.3866    0.0000 C   0  0
    2.8031   -1.9368    0.0000 C   0  0
   -0.0125    2.1117    0.0000 O   0  0
    2.2492   -2.5532    0.0000 C   0  0
   -1.4453   -0.3624    0.0000 C   0  0
    3.0988   -0.5373    0.0000 Cl  0  0
    0.3874   -1.4245    0.0000 Cl  0  0
   -2.1575    0.0500    0.0000 C   0  0
    2.5033   -3.3362    0.0000 Cl  0  0
    1.7410    1.9118    0.0000 C   0  0
   -3.5820    0.8705    0.0000 C   0  0
   -2.1492    0.8705    0.0000 C   0  0
   -2.8614   -0.3666    0.0000 C   0  0
   -3.5737    0.0375    0.0000 C   0  0
   -2.8614    1.2828    0.0000 C   0  0
   -4.2984    1.2828    0.0000 O   0  0
   -4.2984    2.1075    0.0000 C   0  0
    2.5490    2.0825    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  1  1  0
  6  3  1  0
  7  2  1  0
  8  3  1  0
  9 10  1  0
 10  5  2  0
 11  7  2  0
 12  7  1  0
 13 12  2  0
 14 11  1  0
 15  6  2  0
 16 13  1  0
 17 10  1  0
 18 11  1  0
 19 12  1  0
 20 17  1  0
 21 16  1  0
 22  8  1  0
 23 26  1  0
 24 20  2  0
 25 20  1  0
 26 25  2  0
 27 24  1  0
 28 23  1  0
 29 28  1  0
 30 22  1  0
  4  8  2  0
  6  9  1  0
 14 16  2  0
 27 23  2  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
5.65757731917779

$$$$

          11280714562D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    2.4625   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417    1.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8667    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    0.2208    0.0000 S   0  0  0  0  0  0           0  0  0
    3.1792   -1.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1792   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -2.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9000   -2.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -1.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3542    1.6708    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  8  2  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9 18  1  0     0  0
 10  7  1  0     0  0
 11 15  1  0     0  0
 12 11  1  0     0  0
 13  3  1  0     0  0
 14 19  1  0     0  0
 15 20  2  0     0  0
 16  8  1  0     0  0
 17 10  1  0     0  0
 18 16  2  0     0  0
 19 17  2  0     0  0
 20 17  1  0     0  0
 21  4  1  0     0  0
 22 12  1  0     0  0
 23 12  1  0     0  0
  3  2  2  0     0  0
  9  7  2  0     0  0
 14 11  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.15490195998574

><pIC50 value against TTDC00165>
6.04575749056067

$$$$

          11280715162D 1   1.00000     0.00000     0

 32 38  0     0  0            999 V2000
   -1.2000   -1.2625    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7125   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -1.0667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9875   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    2.0583    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0083    1.7708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7000   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -2.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8500   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7458   -3.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0208   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.0750    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  4  1  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  1  1  0     0  0
 13 12  2  0     0  0
 14 11  1  0     0  0
 15 10  1  0     0  0
 16 12  1  0     0  0
 17  1  1  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20  8  2  0     0  0
 21  7  2  0     0  0
 22 23  1  0     0  0
 23 17  1  0     0  0
 24 18  2  0     0  0
 25 19  2  0     0  0
 26 13  1  0     0  0
 27 16  2  0     0  0
 28 24  1  0     0  0
 29 30  1  0     0  0
 30 23  1  0     0  0
 31 27  1  0     0  0
 32 28  1  0     0  0
  6 13  1  0     0  0
 16 22  1  0     0  0
 10  5  1  0     0  0
 26 31  2  0     0  0
 15 14  2  0     0  0
  8  9  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.54668165995296

><pIC50 value against TTDC00165>
7.82390874094432

$$$$

          11280715062D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
   -1.1250   -0.8542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6083   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583    2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8500    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    1.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6792    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042    2.3583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7958    2.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2708    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7000    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0375   -0.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5375   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4875   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  2  0     0  0
  5 11  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  8  2  0     0  0
 11 12  2  0     0  0
 12  2  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16  8  1  0     0  0
 17 20  1  0     0  0
 18 12  1  0     0  0
 19 10  1  0     0  0
 20 23  1  0     0  0
 21  7  2  0     0  0
 22  6  2  0     0  0
 23 18  2  0     0  0
 24  1  1  0     0  0
 25 16  2  0     0  0
 26 25  1  0     0  0
 27 31  1  0     0  0
 28 14  1  0     0  0
 29 25  1  0     0  0
 30 33  1  0     0  0
 31 24  1  0     0  0
 32 27  1  0     0  0
 33 32  1  0     0  0
 34 29  1  0     0  0
  4 10  1  0     0  0
 19 26  2  0     0  0
  3  5  2  0     0  0
 13 20  2  0     0  0
  7  9  1  0     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.05060999335509

><pIC50 value against TTDC00165>
7.67778070526608

$$$$

          11280715252D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -1.5083   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -3.7917    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.8000   -5.0167    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2708   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5125   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -4.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1375   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1833   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -3.0042    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.1125   -6.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6333   -8.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6958   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -7.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -7.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -8.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -7.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  7  2  0     0  0
  7 17  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12  9  1  0     0  0
 13  5  1  0     0  0
 14  8  2  0     0  0
 15 19  2  0     0  0
 16  8  1  0     0  0
 17 13  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20 12  1  0     0  0
 21 24  2  0     0  0
 22 18  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
  5 10  2  0     0  0
 21 15  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.30102999566398

><pIC50 value against TTDC00165>
5.96257350205938

$$$$

  SciTegic01161211222D

 37 43  0  0  0  0            999 V2000
   14.2548  -17.8381    0.0000 C   0  0
   16.0844  -17.7969    0.0000 C   0  0
   15.5520  -18.4681    0.0000 C   0  0
   14.7632  -18.4681    0.0000 N   0  0
   14.3945  -17.0457    0.0000 C   0  0
   14.4630  -15.3547    0.0000 C   0  0
   13.7112  -15.7530    0.0000 C   0  0
   13.6810  -16.5968    0.0000 C   0  0
   15.1792  -15.8075    0.0000 C   0  0
   15.1484  -16.6540    0.0000 C   0  0
   15.9440  -16.9449    0.0000 N   0  0
   16.4664  -16.2782    0.0000 C   0  0
   15.9938  -15.5753    0.0000 C   0  0
   16.4485  -14.8886    0.0000 C   0  0
   17.2736  -14.8506    0.0000 C   0  0
   17.4943  -14.0559    0.0000 C   0  0
   16.8066  -13.6006    0.0000 N   0  0
   16.1612  -14.1139    0.0000 C   0  0
   17.6803  -15.5590    0.0000 C   0  0
   17.2045  -16.2286    0.0000 C   0  0
   17.6879  -16.8871    0.0000 N   0  0
   18.4594  -15.8139    0.0000 N   0  0
   18.4635  -16.6295    0.0000 C   0  0
   19.1706  -17.0320    0.0000 C   0  0
   19.8743  -16.6201    0.0000 C   0  0
   19.8663  -15.8015    0.0000 C   0  0
   19.1586  -15.4026    0.0000 C   0  0
   14.3296  -19.1699    0.0000 C   0  0
   13.5052  -19.1457    0.0000 N   0  0
   14.7207  -19.8960    0.0000 O   0  0
   13.1161  -18.4219    0.0000 C   0  0
   12.2954  -18.3958    0.0000 C   0  0
   11.8584  -19.0956    0.0000 O   0  0
   12.2483  -19.8234    0.0000 C   0  0
   13.0751  -19.8515    0.0000 C   0  0
   18.2026  -13.6348    0.0000 O   0  0
   15.4445  -13.6989    0.0000 O   0  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  8  5  1  0
 15 19  1  0
 19 20  2  0
  9 10  1  0
  4  1  1  0
 20 21  1  0
 21 23  2  0
 22 19  1  0
 11  2  1  0
 22 23  1  0
  5 10  2  0
 23 24  1  0
  5  1  1  0
 24 25  2  0
 10 11  1  0
 25 26  1  0
 11 12  1  0
 26 27  2  0
 27 22  1  0
 12 13  2  0
  4 28  1  0
 13  9  1  0
 28 29  1  0
  9  6  2  0
 28 30  2  0
 29 31  1  0
 13 14  1  0
 14 15  2  0
  2  3  1  0
  6  7  1  0
  3  4  1  0
 29 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7  8  2  0
 16 36  2  0
 15 16  1  0
 18 37  2  0
M  END

><pIC50 value against TTDC00088>
5.27572413039921

><pIC50 value against TTDC00165>
5.76955107862173

$$$$

          11280715322D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    6.1917   -6.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -7.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -8.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9250   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -7.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -5.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6167   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -5.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9625   -5.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -4.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4917   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -6.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5500   -5.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13 10  1  0     0  0
 14  3  2  0     0  0
 15 10  2  0     0  0
 16 13  1  0     0  0
 17 12  1  0     0  0
 18 12  2  0     0  0
 19  7  2  0     0  0
 20 21  2  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23  9  1  0     0  0
 24 20  1  0     0  0
 25 19  1  0     0  0
 26 16  1  0     0  0
 27 16  1  0     0  0
 28 24  1  0     0  0
  8  4  1  0     0  0
  7  5  1  0     0  0
 20 22  1  0     0  0
 25 23  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.30102999566398

><pIC50 value against TTDC00165>
7.67778070526608

$$$$

  SciTegic01161211242D

 34 36  0  0  0  0            999 V2000
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
    0.2917    0.7475    0.0000 C   0  0
    2.5889    0.0182    0.0000 N   0  0
   -1.0028   -1.5132    0.0000 N   0  0
   -1.0028    1.5132    0.0000 C   0  0
    2.1852   -2.6281    0.0000 C   0  0
    1.7138    1.2033    0.0000 C   0  0
   -2.3155    0.7475    0.0000 N   0  0
   -2.3155   -0.7475    0.0000 C   0  0
    3.6221   -3.0405    0.0000 C   0  0
    1.1007   -3.6669    0.0000 C   0  0
    1.4624   -5.1227    0.0000 C   0  0
    3.9838   -4.4963    0.0000 C   0  0
   -0.9991    2.7132    0.0000 O   0  0
  -10.0979    0.8229    0.0000 C   0  0
    2.9039   -5.5373    0.0000 C   0  0
   -8.7916    1.5619    0.0000 N   0  0
   -3.6217   -1.4865    0.0000 C   0  0
  -10.1080   -0.3771    0.0000 O   0  0
   -0.0520   -3.3334    0.0000 Cl  0  0
    4.4858   -2.2074    0.0000 Cl  0  0
   -7.4980    0.8010    0.0000 C   0  0
   -4.9153   -0.7255    0.0000 C   0  0
    3.1933   -6.7019    0.0000 Cl  0  0
    2.1812    2.6271    0.0000 C   0  0
    7.2022   -1.9899    0.0000 Cl  0  0
  -12.4360    0.9929    0.0000 N   0  0
   -6.1914    1.5377    0.0000 C   0  0
   -7.5133   -0.6990    0.0000 C   0  0
   -6.2219   -1.4621    0.0000 C   0  0
   -4.9001    0.7745    0.0000 C   0  0
  -11.3915    1.5838    0.0000 C   0  0
    3.3556    2.8737    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  1  5  2  0
  3  6  2  0
  2  7  1  0
  3  8  1  0
  4  8  2  0
  6  9  1  0
  5 10  1  0
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  7 11  1  0
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 12 13  1  0
 11 14  2  0
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 13 17  2  0
 14 17  1  0
 16 18  1  0
 10 19  1  0
 16 20  2  0
 12 21  1  0
 11 22  1  0
 18 23  1  0
 19 24  1  0
 17 25  1  0
  8 26  1  0
 23 29  1  0
 23 30  2  0
 24 31  2  0
 30 31  1  0
 24 32  1  0
 29 32  2  0
 16 33  1  0
 28 33  1  0
 26 34  1  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
6.33724216831843

$$$$

  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
   11.8898  -17.7814    0.0000 C   0  0
   11.8866  -18.6089    0.0000 C   0  0
   12.5986  -19.0235    0.0000 N   0  0
   13.3189  -18.6117    0.0000 C   0  0
   13.3176  -17.7807    0.0000 N   0  0
   12.6004  -17.3703    0.0000 C   0  0
   14.0327  -19.0252    0.0000 N   0  0
   14.7477  -18.6137    0.0000 C   0  0
   15.4593  -19.0320    0.0000 C   0  0
   16.1738  -18.6211    0.0000 C   0  0
   16.1754  -17.7953    0.0000 C   0  0
   15.4564  -17.3820    0.0000 C   0  0
   14.7449  -17.7953    0.0000 C   0  0
   12.5984  -16.5453    0.0000 C   0  0
   13.2661  -16.0581    0.0000 S   0  0
   13.0094  -15.2738    0.0000 C   0  0
   12.1842  -15.2761    0.0000 N   0  0
   11.9312  -16.0613    0.0000 C   0  0
   11.2114  -16.4645    0.0000 C   0  0
   13.4370  -14.5680    0.0000 N   0  0
   16.8898  -17.3829    0.0000 N   0  0
   17.6009  -17.7979    0.0000 C   0  0
   18.3133  -17.3890    0.0000 C   0  0
   18.3176  -16.5637    0.0000 O   0  0
   17.6032  -16.1489    0.0000 C   0  0
   16.8847  -16.5595    0.0000 C   0  0
   14.2618  -14.5853    0.0000 C   0  0
   14.6892  -13.8796    0.0000 C   0  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 13  2  0
 20 27  1  0
 13  8  1  0
 27 28  1  0
M  END

><pIC50 value against TTDC00088>
6.82102305270683

><pIC50 value against TTDC00165>
6.70774392864352

$$$$

          11280715552D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    0.1175   -7.2797    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5969   -6.8598    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3095   -7.2682    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3145   -8.0936    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6005   -8.5088    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1184   -8.0988    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0308   -8.5028    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7434   -8.0870    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0346   -9.3278    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8304   -6.8645    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5464   -7.2743    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5462   -8.1011    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2613   -8.5108    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9752   -8.0956    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9695   -7.2663    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2537   -6.8603    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6809   -6.8486    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6918   -8.5044    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6960   -9.3294    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -8.0883    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9814   -9.7434    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9853  -10.5676    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7024  -10.9773    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4171  -10.5567    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4097   -9.7339    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1207   -9.3153    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8386   -9.7218    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8456  -10.5467    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  4  7  1  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  7  8  2  0     0  0
 15 17  1  0     0  0
  1  6  1  0     0  0
 14 18  1  0     0  0
  7  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 18 20  2  0     0  0
  1 10  1  0     0  0
 19 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  4  5  1  0     0  0
 23 24  1  0     0  0
 11 12  2  0     0  0
 24 25  2  0     0  0
 25 19  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.69250396208679

><pIC50 value against TTDC00165>
6.00612308505879

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    0.9542    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6750    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    2.2583    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3917    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292    1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6792    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    3.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8167    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750    3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    3.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1042    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -1.0417    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3333   -1.0417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6125   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167    1.4458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.1833   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.3792    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.1833    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0458   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6 10  3  0     0  0
  7  5  2  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10 18  1  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13 11  2  0     0  0
 14  7  1  0     0  0
 15  8  1  0     0  0
 16  9  1  0     0  0
 17 22  1  0     0  0
 18  4  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 30  1  0     0  0
 23 11  1  0     0  0
 24 17  1  0     0  0
 25 13  1  0     0  0
 26 14  1  0     0  0
 27 16  2  0     0  0
 28 16  1  0     0  0
 29 27  1  0     0  0
 30 28  2  0     0  0
 31 19  1  0     0  0
 32 20  1  0     0  0
 33 20  1  0     0  0
 12 15  2  0     0  0
 29 22  2  0     0  0
 14 25  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.15490195998574

><pIC50 value against TTDC00165>
7

$$$$

          05270816392D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    6.9270   -8.4161    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3727   -5.5992    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3714   -6.4293    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0865   -6.8434    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8080   -6.4288    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8049   -5.5952    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0845   -5.1852    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5194   -5.1779    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2381   -5.5881    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2421   -6.4156    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9527   -5.1708    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6712   -5.5810    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9774   -5.8499    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4207   -5.2379    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5672   -6.5686    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7602   -6.4012    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2136   -7.0158    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4730   -7.7980    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2840   -7.9621    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8270   -7.3462    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1093   -8.3413    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7810   -9.0978    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3990   -9.6438    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1093   -9.2247    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1025  -10.0492    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9346   -9.2217    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542   -6.8420    0.0000 O   0  0  0  0  0  0           0  0  0
 15 13  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
  2  3  2  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 18  1  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
  9 11  1  0     0  0
  3  4  1  0     0  0
 11 12  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24  1  1  0     0  0
 12 16  1  0     0  0
 24 25  2  0     0  0
  6  7  2  0     0  0
 24 26  2  0     0  0
  7  2  1  0     0  0
  3 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.04575749056067

><pIC50 value against TTDC00165>
5.75696195131371

$$$$

          11280715442D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
   -1.3333    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    1.9583    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6708    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    1.9458    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0000    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6125   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750    2.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3333   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1417    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    0.6833    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9542   -1.7917    0.0000 F   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 11  1  0     0  0
 11  8  1  0     0  0
 12 22  1  0     0  0
 13  3  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16 14  2  0     0  0
 17 15  1  0     0  0
 18 17  2  0     0  0
 19 20  1  0     0  0
 20 13  2  0     0  0
 21  6  1  0     0  0
 22 21  2  0     0  0
 23 16  1  0     0  0
 24 17  1  0     0  0
  2  4  1  0     0  0
  8 12  2  0     0  0
  9 19  2  0     0  0
 16 18  1  0     0  0
M  END

><pIC50 value against TTDC00088>
9

><pIC50 value against TTDC00165>
7.22184874961636

$$$$

  Mrv0541 04051115152D          

 34 38  0  0  0  0            999 V2000
    2.0846   -3.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -2.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -2.0265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7009    0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -1.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150   -2.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225   -3.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -3.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1089   -1.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    0.0824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9835    2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489    1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    2.9904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311    3.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    4.4444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    5.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  3  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  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 29 28  1  0  0  0  0
 34 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
7.34678748622466

><pIC50 value against TTDC00165>
6.79588001734407

$$$$

  CDK    9/16/09,9:56

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.7469   -8.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491   -7.4243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -8.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -7.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316   -8.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -8.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9653   -8.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669   -7.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486   -7.2651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -9.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519   -9.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489  -10.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403  -11.1552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377  -10.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371  -10.1289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310  -11.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240  -11.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136  -11.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7061  -11.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064  -10.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080  -10.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179  -10.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968  -10.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2903  -11.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0801  -10.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2831  -10.1442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6895   -9.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -9.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0767   -9.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  4  5  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  4  9  1  0  0  0  0 
 14 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  7  2  0  0  0  0 
 17 18  2  0  0  0  0 
  7  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  2  0  0  0  0 
 19 20  2  0  0  0  0 
  1  5  2  0  0  0  0 
 20 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  2  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 
 20 23  1  0  0  0  0 
  3  1  1  0  0  0  0 
 26 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
7

><pIC50 value against TTDC00165>
7.92081875395237

$$$$

  SciTegic01181116592D

 30 33  0  0  0  0            999 V2000
   -4.1965  -21.9424    0.0000 N   0  0
   -4.1998  -22.7693    0.0000 C   0  0
   -3.4901  -23.1816    0.0000 C   0  0  1  0  0  0
   -2.7747  -22.7745    0.0000 N   0  0
   -2.7717  -21.9480    0.0000 C   0  0
   -3.4841  -21.5287    0.0000 C   0  0
   -4.1847  -16.9936    0.0000 N   0  0
   -4.1867  -17.8218    0.0000 C   0  0
   -3.4701  -18.2353    0.0000 N   0  0
   -2.7549  -17.8206    0.0000 C   0  0
   -2.7556  -16.9881    0.0000 C   0  0
   -3.4728  -16.5807    0.0000 C   0  0
   -4.9026  -18.2343    0.0000 N   0  0
   -2.0390  -18.2331    0.0000 C   0  0
   -1.9576  -19.0514    0.0000 C   0  0
   -1.1473  -19.2219    0.0000 N   0  0
   -0.7364  -18.5050    0.0000 N   0  0
   -1.2911  -17.8942    0.0000 C   0  0
   -4.9026  -19.0589    0.0000 C   0  0
   -5.6216  -19.4699    0.0000 N   0  0
   -5.6233  -20.2903    0.0000 C   0  0
   -4.9117  -20.7053    0.0000 C   0  0
   -4.1958  -20.2955    0.0000 C   0  0
   -4.1893  -19.4666    0.0000 C   0  0
   -2.5702  -19.6040    0.0000 C   0  0
   -3.3547  -19.3463    0.0000 C   0  0
   -2.3985  -20.4102    0.0000 C   0  0
   -1.1235  -17.0872    0.0000 Cl  0  0
   -4.9117  -21.5303    0.0000 C   0  0
   -3.4938  -24.0066    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  8 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
 13 19  1  0
 19 20  2  0
 19 24  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  1  0
 25 27  1  0
 18 28  1  0
 22 29  1  0
 29  1  1  0
  3 30  1  1
M  END

><pIC50 value against TTDC00088>
5.41318773055662

><pIC50 value against TTDC00165>
7.39794000867204

$$$$

          11280715442D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   -1.4000    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -1.3292    0.0000 N   0  3  0  0  0  0           0  0  0
   -1.3958    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6833   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    2.4083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7458    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8917   -2.1542    0.0000 O   0  5  0  0  0  0           0  0  0
    3.6042   -0.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7500   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8625    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  4  1  0     0  0
  6  7  1  0     0  0
  7  1  2  0     0  0
  8  1  1  0     0  0
  9  8  2  0     0  0
 10 12  1  0     0  0
 11  5  1  0     0  0
 12 16  2  0     0  0
 13 18  1  0     0  0
 14  2  1  0     0  0
 15  2  2  0     0  0
 16 11  1  0     0  0
 17  3  1  0     0  0
 18 17  2  0     0  0
 19  7  1  0     0  0
 20 22  1  0     0  0
 21  8  1  0     0  0
 22 23  2  0     0  0
 23 16  1  0     0  0
  9  6  1  0     0  0
  5 13  2  0     0  0
 10 20  2  0     0  0
M  CHG  2   2   1  14  -1
M  END

><pIC50 value against TTDC00088>
7.30102999566398

><pIC50 value against TTDC00165>
5.37986394502624

$$$$

          11280715062D 1   1.00000     0.00000     0

 27 32  0     0  0            999 V2000
    1.7375    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2875    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7417    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625    1.7083    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4917    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    2.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4500    2.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6292   -1.1292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0417    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9625   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  5  2  0     0  0
 10  1  1  0     0  0
 11  9  1  0     0  0
 12 19  1  0     0  0
 13  5  1  0     0  0
 14 11  1  0     0  0
 15  8  1  0     0  0
 16 10  1  0     0  0
 17 12  1  0     0  0
 18 14  1  0     0  0
 19 13  2  0     0  0
 20  4  2  0     0  0
 21  6  2  0     0  0
 22 13  1  0     0  0
 23 14  1  0     0  0
 24 15  1  0     0  0
 25 16  1  0     0  0
 26 24  2  0     0  0
 27 25  2  0     0  0
 16 15  2  0     0  0
  9  3  1  0     0  0
 26 27  1  0     0  0
  6  7  1  0     0  0
 11 12  2  0     0  0
 17 18  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.06550154875643

><pIC50 value against TTDC00165>
7.79588001734407

$$$$

  SciTegic01161211243D

 28 30  0  0  0  0            999 V2000
    0.4206  -13.1225    0.0000 C   0  0
    0.8912  -13.8001    0.0000 N   0  0
    0.9197  -12.4656    0.0000 C   0  0
    1.6987  -12.7371    0.0000 N   0  0
    1.6808  -13.5607    0.0000 C   0  0
    2.3839  -13.9861    0.0000 C   0  0
    2.4156  -12.3407    0.0000 C   0  0
    0.5000  -11.7458    0.0000 C   0  0
    0.9165  -11.0229    0.0000 C   0  0
    0.4975  -10.3036    0.0000 C   0  0
   -0.3366  -10.3067    0.0000 N   0  0
   -0.7499  -11.0351    0.0000 C   0  0
   -0.3285  -11.7515    0.0000 N   0  0
   -1.5749  -11.0416    0.0000 N   0  0
   -1.9818  -11.7592    0.0000 C   0  0
   -2.8070  -11.7613    0.0000 C   0  0
   -3.2139  -12.4781    0.0000 C   0  0
   -2.7958  -13.1904    0.0000 C   0  0
   -1.9665  -13.1813    0.0000 C   0  0
   -1.5634  -12.4639    0.0000 C   0  0
   -3.2017  -13.9086    0.0000 S   0  0
   -3.6208  -14.6208    0.0000 N   0  0
   -2.4871  -14.3208    0.0000 O   0  0
   -3.9157  -13.4951    0.0000 O   0  0
   -4.4458  -14.6140    0.0000 C   0  0
   -4.8608  -15.3251    0.0000 C   0  0
   -5.6858  -15.3212    0.0000 O   0  0
   -6.1067  -16.0337    0.0000 C   0  0
  4  3  1  0
 12 14  1  0
  7  4  1  0
 14 15  1  0
  3  1  2  0
 15 16  2  0
  3  8  1  0
 16 17  1  0
  1  2  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 18 21  1  0
  4  5  1  0
 21 22  1  0
 10 11  2  0
 21 23  2  0
  2  5  2  0
 21 24  2  0
 11 12  1  0
 22 25  1  0
  5  6  1  0
 25 26  1  0
 12 13  2  0
 26 27  1  0
 13  8  1  0
 27 28  1  0
M  END

><pIC50 value against TTDC00088>
8.09691001300806

><pIC50 value against TTDC00165>
5.2518119729938

$$$$

  CDK    9/16/09,9:45

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.5390    2.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5390    1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526    1.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526    2.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9708    2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672    1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6791    1.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3989    1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4025    2.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6861    2.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1101    1.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6744    0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253    1.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118    1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    2.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028    2.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883    2.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    1.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042    1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9585    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9538   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
  5  6  2  0  0  0  0 
  8 11  2  0  0  0  0 
  7 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
  2 13  1  0  0  0  0 
  1  4  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  2  0  0  0  0 
 14 15  2  0  0  0  0 
  3  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5  4  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  7  8  1  0  0  0  0 
 12 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
7.30102999566398

><pIC50 value against TTDC00165>
6.2572748686953

$$$$

          11280715072D 1   1.00000     0.00000     0

 27 32  0     0  0            999 V2000
    1.6667    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0250   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    1.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0042   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3750   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  7  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 10  1  0     0  0
 16 11  1  0     0  0
 17 12  1  0     0  0
 18 13  2  0     0  0
 19 14  1  0     0  0
 20  4  2  0     0  0
 21  5  2  0     0  0
 22 18  1  0     0  0
 23 15  2  0     0  0
 24 25  1  0     0  0
 25 17  2  0     0  0
 26 24  1  0     0  0
 27 26  1  0     0  0
  5  6  1  0     0  0
 11  8  1  0     0  0
  9 10  2  0     0  0
 24 16  2  0     0  0
 18 23  1  0     0  0
 22 19  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.90308998699194

><pIC50 value against TTDC00165>
7.44369749923271

$$$$

  SciTegic01181116592D

 27 30  0  0  0  0            999 V2000
    4.0027  -17.9041    0.0000 N   0  0
    4.0016  -18.7315    0.0000 C   0  0
    4.7164  -19.1444    0.0000 N   0  0
    5.4328  -18.7310    0.0000 C   0  0
    5.4300  -17.9005    0.0000 C   0  0
    4.7146  -17.4914    0.0000 C   0  0
    3.2868  -19.1434    0.0000 N   0  0
    6.1480  -19.1424    0.0000 C   0  0
    6.2315  -19.9608    0.0000 C   0  0
    7.0387  -20.1310    0.0000 N   0  0
    7.4501  -19.4159    0.0000 N   0  0
    6.8970  -18.8038    0.0000 C   0  0
    3.2861  -19.9684    0.0000 C   0  0
    5.6180  -20.5124    0.0000 C   0  0
    2.5657  -20.3778    0.0000 C   0  0
    2.5631  -21.1992    0.0000 C   0  0
    3.2754  -21.6161    0.0000 C   0  0
    3.9920  -21.2054    0.0000 C   0  0
    3.9963  -20.3778    0.0000 C   0  0
    4.8335  -20.2568    0.0000 C   0  0
    5.7889  -21.3195    0.0000 C   0  0
    3.2746  -22.4384    0.0000 N   0  0
    2.5564  -22.8464    0.0000 C   0  0
    2.5507  -23.6678    0.0000 C   0  0
    3.2614  -24.0874    0.0000 N   0  0
    3.9796  -23.6794    0.0000 C   0  0
    3.9871  -22.8518    0.0000 C   0  0
  7 13  1  0
  1  2  2  0
  9 14  1  0
 13 15  1  0
  2  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
 13 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  4  5  1  0
 14 20  1  0
  2  3  1  0
 14 21  1  0
 22 23  1  0
  5  6  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
  6  1  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 17 22  1  0
M  END

><pIC50 value against TTDC00088>
7.39794000867204

><pIC50 value against TTDC00165>
8.30102999566398

$$$$

          11280714562D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    3.7042   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -0.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1167   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -4.0792    0.0000 N   0  3  0  0  0  0           0  0  0
    4.3667   -1.1167    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4292   -2.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4292   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -4.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5750   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -4.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0042   -4.9042    0.0000 O   0  5  0  0  0  0           0  0  0
    8.7167   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8625   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000    0.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  1  2  0     0  0
  5 10  1  0     0  0
  6  1  1  0     0  0
  7  9  2  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10 12  1  0     0  0
 11  8  1  0     0  0
 12 16  2  0     0  0
 13 21  1  0     0  0
 14  5  1  0     0  0
 15  5  2  0     0  0
 16 11  1  0     0  0
 17  3  1  0     0  0
 18 24  1  0     0  0
 19  9  1  0     0  0
 20 18  2  0     0  0
 21 19  2  0     0  0
 22  4  1  0     0  0
 23 25  1  0     0  0
 24 17  1  0     0  0
 25 26  2  0     0  0
 26 16  1  0     0  0
  3  2  2  0     0  0
 13  8  2  0     0  0
 10 23  2  0     0  0
M  CHG  2   5   1  14  -1
M  END

><pIC50 value against TTDC00088>
6.79588001734407

><pIC50 value against TTDC00165>
5.14874165128093

$$$$

          11280715322D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    4.9625   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -6.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9750   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.6750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8167   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8375   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -0.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5958   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875   -1.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4042   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.6500    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  3  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  9  2  0     0  0
  8  4  2  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11 10  1  0     0  0
 12 14  1  0     0  0
 13  3  2  0     0  0
 14 11  1  0     0  0
 15 11  2  0     0  0
 16 12  1  0     0  0
 17 12  1  0     0  0
 18  6  2  0     0  0
 19  8  1  0     0  0
 20 26  1  0     0  0
 21 17  1  0     0  0
 22 16  1  0     0  0
 23 21  1  0     0  0
 24  9  1  0     0  0
 25 18  1  0     0  0
 26 23  1  0     0  0
 27 24  1  0     0  0
  7  5  1  0     0  0
  6  4  1  0     0  0
 25 19  2  0     0  0
 23 22  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.61978875828839

><pIC50 value against TTDC00165>
5.88605664769316

$$$$

          11280715462D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    0.0042    0.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3417    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8833   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958    0.6333    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.4583    1.0458    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4250    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7375    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -0.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9583    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6708    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4583    1.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1667    1.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1083    1.5458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2875    3.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    2.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083    3.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7375   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0250    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917    2.7708    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.3083   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875    1.3750    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2417    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0250   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417    4.3917    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  6  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 10  1  0     0  0
  8  1  1  0     0  0
  9  5  2  0     0  0
 10 21  1  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  7  2  0     0  0
 14  7  2  0     0  0
 15  2  2  0     0  0
 16  7  1  0     0  0
 17  9  1  0     0  0
 18 12  2  0     0  0
 19 18  1  0     0  0
 20 26  1  0     0  0
 21 27  2  0     0  0
 22  9  1  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
 25  8  1  0     0  0
 26 23  2  0     0  0
 27 23  1  0     0  0
 28 17  1  0     0  0
  4  3  1  0     0  0
 17 19  2  0     0  0
 20 10  2  0     0  0
M  END

><pIC50 value against TTDC00088>
9.52287874528034

><pIC50 value against TTDC00165>
6.72124639904717

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    1.4792    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    2.1083    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7667    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    3.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0542    3.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0542    2.9333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4875    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    3.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    2.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0958   -1.1917    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.5208   -1.1917    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8083   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    1.2958    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.3750   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -0.3667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.0500    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2333   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8 10  3  0     0  0
  9  2  2  0     0  0
 10 21  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  5  1  0     0  0
 14 12  2  0     0  0
 15  9  1  0     0  0
 16 13  1  0     0  0
 17 22  1  0     0  0
 18 24  1  0     0  0
 19 20  1  0     0  0
 20 18  1  0     0  0
 21 25  1  0     0  0
 22 31  2  0     0  0
 23 12  1  0     0  0
 24 17  1  0     0  0
 25  3  1  0     0  0
 26 14  1  0     0  0
 27 15  1  0     0  0
 28 16  1  0     0  0
 29 16  2  0     0  0
 30 28  2  0     0  0
 31 29  1  0     0  0
 32 18  1  0     0  0
 33 19  1  0     0  0
 34 19  1  0     0  0
  7  5  2  0     0  0
 26 15  2  0     0  0
 22 30  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.30102999566398

><pIC50 value against TTDC00165>
6.30102999566398

$$$$

          11280715422D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
    0.9917    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -0.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5292    2.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3042    0.8458    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1292   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -1.9042    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2083   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -0.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -3.3292    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3958   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    2.6250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9208    2.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9708   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333   -2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3375   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -3.3292    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 10  1  0     0  0
  8  5  1  0     0  0
  9  3  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 19  1  0     0  0
 13 11  1  0     0  0
 14 12  1  0     0  0
 15 16  1  0     0  0
 16  3  2  0     0  0
 17  9  1  0     0  0
 18 13  2  0     0  0
 19 18  1  0     0  0
 20 14  1  0     0  0
 21  7  1  0     0  0
 22  9  1  0     0  0
 23  5  2  0     0  0
 24  6  2  0     0  0
 25 21  1  0     0  0
 26 14  2  0     0  0
 27 17  1  0     0  0
 28 22  2  0     0  0
 29 28  1  0     0  0
 30 11  2  0     0  0
 31 32  2  0     0  0
 32 30  1  0     0  0
 33 20  1  0     0  0
 34 20  1  0     0  0
  8  6  1  0     0  0
 15 17  2  0     0  0
  7 13  1  0     0  0
 29 27  2  0     0  0
 31 18  1  0     0  0
 12 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.67778070526608

><pIC50 value against TTDC00165>
5.82390874094432

$$$$

  SciTegic01161211232D

 31 34  0  0  0  0            999 V2000
    0.8625    0.1333    0.0000 C   0  0
    1.6500   -0.1292    0.0000 N   0  0
    0.8625    0.9583    0.0000 C   0  0
    2.1292    0.5333    0.0000 N   0  0
    0.1500   -0.2792    0.0000 N   0  0
    0.1500    1.3708    0.0000 C   0  0
    1.9042   -0.9042    0.0000 C   0  0
    1.6500    1.2083    0.0000 C   0  0
   -0.5625    0.9458    0.0000 N   0  0
   -0.5625    0.1333    0.0000 C   0  0
    2.7125   -1.0792    0.0000 C   0  0
    1.3500   -1.5167    0.0000 C   0  0
    1.6042   -2.3042    0.0000 C   0  0
    2.9667   -1.8542    0.0000 C   0  0
   -3.4125    0.1208    0.0000 C   0  0
    0.1500    2.1958    0.0000 O   0  0
    2.4125   -2.4792    0.0000 C   0  0
   -2.7000   -0.2917    0.0000 C   0  0
   -1.2833   -0.2792    0.0000 C   0  0
   -3.4208    0.9458    0.0000 C   0  0
   -1.9958    0.1333    0.0000 C   0  0
    3.2542   -0.4542    0.0000 Cl  0  0
    0.5500   -1.3417    0.0000 Cl  0  0
   -2.7000    1.3583    0.0000 C   0  0
   -1.9875    0.9458    0.0000 C   0  0
    2.6750   -3.2542    0.0000 Cl  0  0
    1.9042    1.9958    0.0000 C   0  0
   -4.1250   -0.2917    0.0000 O   0  0
   -4.1458    1.3583    0.0000 C   0  0
   -4.8458    0.1208    0.0000 C   0  0
    2.7125    2.1583    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  1  1  0
  6  3  1  0
  7  2  1  0
  8  3  1  0
  9 10  1  0
 10  5  2  0
 11  7  2  0
 12  7  1  0
 13 12  2  0
 14 11  1  0
 15 18  2  0
 16  6  2  0
 17 13  1  0
 18 21  1  0
 19 10  1  0
 20 24  2  0
 21 19  1  0
 22 11  1  0
 23 12  1  0
 24 25  1  0
 25 21  2  0
 26 17  1  0
 27  8  1  0
 28 15  1  0
 29 20  1  0
 30 28  1  0
 31 27  1  0
  4  8  2  0
  6  9  1  0
 14 17  2  0
 15 20  1  0
M  END

><pIC50 value against TTDC00088>
6.95860731484177

><pIC50 value against TTDC00165>
5.67778070526608

$$$$

  SciTegic01161211222D

 30 33  0  0  0  0            999 V2000
    0.6991    0.1331    0.0000 C   0  0
    1.4857   -0.1248    0.0000 N   0  0
    0.6991    0.9571    0.0000 C   0  0
    1.9643    0.5368    0.0000 N   0  0
   -0.0125   -0.2789    0.0000 N   0  0
   -0.0125    1.3691    0.0000 C   0  0
    1.7396   -0.9031    0.0000 C   0  0
    1.4857    1.2068    0.0000 C   0  0
   -0.7241    0.9488    0.0000 N   0  0
   -0.7241    0.1331    0.0000 C   0  0
    2.5469   -1.0779    0.0000 C   0  0
    1.1860   -1.5148    0.0000 C   0  0
    1.4399   -2.3014    0.0000 C   0  0
    2.8008   -1.8519    0.0000 C   0  0
   -3.5706    0.1207    0.0000 C   0  0
   -0.0125    2.1931    0.0000 O   0  0
    2.2472   -2.4762    0.0000 C   0  0
   -2.8590   -0.2871    0.0000 C   0  0
   -1.4440   -0.2789    0.0000 C   0  0
   -3.5789    0.9488    0.0000 C   0  0
   -2.1557    0.1331    0.0000 C   0  0
    3.0962   -0.4536    0.0000 Cl  0  0
    0.3870   -1.3401    0.0000 Cl  0  0
   -2.8590    1.3608    0.0000 C   0  0
   -2.1474    0.9488    0.0000 C   0  0
    2.5011   -3.2502    0.0000 Cl  0  0
    1.7396    1.9934    0.0000 C   0  0
   -4.2823   -0.2913    0.0000 O   0  0
   -4.2947    1.3608    0.0000 C   0  0
    2.5469    2.1557    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  1  1  0
  6  3  1  0
  7  2  1  0
  8  3  1  0
  9 10  1  0
 10  5  2  0
 11  7  2  0
 12  7  1  0
 13 12  2  0
 14 11  1  0
 15 18  2  0
 16  6  2  0
 17 13  1  0
 18 21  1  0
 19 10  1  0
 20 24  2  0
 21 19  1  0
 22 11  1  0
 23 12  1  0
 24 25  1  0
 25 21  2  0
 26 17  1  0
 27  8  1  0
 28 15  1  0
 29 20  1  0
 30 27  1  0
  4  8  2  0
  6  9  1  0
 14 17  2  0
 15 20  1  0
M  END

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00165>
7.09691001300806

$$$$

          11280715452D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    1.7042    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    0.6958    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1875    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042    1.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -0.5250    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.6625    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    1.0958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2208   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4625   -1.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3542   -0.1125    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6583   -0.5542    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2333    1.9250    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2458   -2.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3958    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  9  2  0     0  0
  9  2  1  0     0  0
 10 11  1  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14  5  1  0     0  0
 15  8  1  0     0  0
 16 13  1  0     0  0
 17 12  2  0     0  0
 18  6  2  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21 16  2  0     0  0
 22  3  1  0     0  0
 23 11  2  0     0  0
 24 12  1  0     0  0
 25 13  1  0     0  0
 26 19  1  0     0  0
 27 20  1  0     0  0
 28 21  1  0     0  0
 29 30  2  0     0  0
 30 20  1  0     0  0
 31 19  2  0     0  0
 32 28  1  0     0  0
  5  4  2  0     0  0
 14 15  2  0     0  0
 17 21  1  0     0  0
 31 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.53760200210104

><pIC50 value against TTDC00165>
6.33348201944512

$$$$

          11280715552D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   11.9409  -17.1393    0.0000 C   0  0  3  0  0  0           0  0  0
   11.2266  -16.7194    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5139  -17.1278    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5090  -17.9532    0.0000 N   0  0  3  0  0  0           0  0  0
   11.2230  -18.3684    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9419  -17.9584    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7927  -18.3624    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0801  -17.9466    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7889  -19.1874    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0725  -19.5966    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0688  -20.4216    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6554  -16.7228    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3714  -17.1326    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3712  -17.9594    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0863  -18.3691    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8002  -17.9539    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7945  -17.1246    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0787  -16.7187    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5059  -16.7069    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5168  -18.3628    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5210  -19.1877    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2292  -17.9466    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8064  -19.6017    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8103  -20.4260    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5274  -20.8356    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2421  -20.4151    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2347  -19.5922    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9457  -19.1737    0.0000 O   0  0  0  0  0  0           0  0  0
   17.6636  -19.5801    0.0000 C   0  0  0  0  0  0           0  0  0
  4  7  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
  1  6  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  2  3  1  0     0  0
 16 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  3  4  1  0     0  0
 20 22  2  0     0  0
 10 11  1  0     0  0
 21 23  2  0     0  0
  4  5  1  0     0  0
 23 24  1  0     0  0
  1 12  1  0     0  0
 24 25  2  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 27 21  1  0     0  0
  1  2  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.22402566887063

><pIC50 value against TTDC00165>
6.95860731484177

$$$$

          11280715442D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   -1.0083    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    2.0500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6708    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.2833   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -1.6917    0.0000 N   0  0  0  0  0  0           0  0  0
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   -1.9083    2.7125    0.0000 Br  0  0  0  0  0  0           0  0  0
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   -1.7083   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -0.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1417   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
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 10  8  1  0     0  0
 11  2  1  0     0  0
 12  6  1  0     0  0
 13 10  1  0     0  0
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 15 22  2  0     0  0
 16  3  1  0     0  0
 17  5  1  0     0  0
 18 15  1  0     0  0
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 20 13  2  0     0  0
 21 19  2  0     0  0
 22 20  1  0     0  0
  2  4  1  0     0  0
  8  9  2  0     0  0
 21 15  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.56863623584101

><pIC50 value against TTDC00165>
5.79588001734407

$$$$

  Mrv0541 04051115152D          

 32 36  0  0  0  0            999 V2000
   -3.2678   -1.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157   -1.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9050    1.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6268   -0.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4337   -1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887   -1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366   -2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 23  2  0  0  0  0
 27 32  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
7.52287874528034

><pIC50 value against TTDC00165>
6.1249387366083

$$$$

          11280715322D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    1.3125   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -4.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0042   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.0500   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.7083   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.5167   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7083   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.4208   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4208   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11  6  1  0     0  0
 12  3  2  0     0  0
 13 10  2  0     0  0
 14 11  1  0     0  0
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 16 10  1  0     0  0
 17  7  2  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21  9  1  0     0  0
 22 18  1  0     0  0
 23 17  1  0     0  0
 24 22  1  0     0  0
  4  8  1  0     0  0
  5  7  1  0     0  0
 19 18  1  0     0  0
 21 23  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.29242982390206

><pIC50 value against TTDC00165>
6.33724216831843

$$$$

          11280715062D 1   1.00000     0.00000     0

 27 32  0     0  0            999 V2000
    0.6917    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    1.3125    0.0000 N   0  0  0  0  0  0           0  0  0
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    1.6042   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.7917   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.2333   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.1458   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    1.1708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4000    0.9958    0.0000 O   0  0  0  0  0  0           0  0  0
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   -1.9208   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.6458   -2.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0917    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  7  2  0     0  0
  4  1  1  0     0  0
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 10  3  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
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 21  5  2  0     0  0
 22  4  2  0     0  0
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 24 25  1  0     0  0
 25 20  2  0     0  0
 26 24  1  0     0  0
 27 14  1  0     0  0
  5  6  1  0     0  0
 11  8  1  0     0  0
  9 10  2  0     0  0
 18 24  2  0     0  0
 19 23  1  0     0  0
 16 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.04575749056067

><pIC50 value against TTDC00165>
7.95860731484177

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 35  0     0  0            999 V2000
   -0.6625   -1.8792    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0333   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    1.4083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2000   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.8792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3250   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.8250   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.0708    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0833   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -1.8125    0.0000 Br  0  0  0  0  0  0           0  0  0
   -1.3750   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -2.7042    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  4  1  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  1  1  0     0  0
 13 12  2  0     0  0
 14 11  1  0     0  0
 15 10  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18  8  2  0     0  0
 19  7  2  0     0  0
 20 12  1  0     0  0
 21  1  1  0     0  0
 22 16  2  0     0  0
 23 17  2  0     0  0
 24 13  1  0     0  0
 25 22  1  0     0  0
 26 21  1  0     0  0
 27 28  1  0     0  0
 28 20  2  0     0  0
 29 26  1  0     0  0
 13  6  1  0     0  0
 29 20  1  0     0  0
  5 10  1  0     0  0
 27 24  2  0     0  0
 14 15  2  0     0  0
  9  8  1  0     0  0
 23 22  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6

><pIC50 value against TTDC00165>
7.04575749056067

$$$$

          11280715322D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    2.6000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3250   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6125   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0000   -0.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0417   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3500   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11 15  1  0     0  0
 12  6  1  0     0  0
 13 10  1  0     0  0
 14  3  2  0     0  0
 15 19  1  0     0  0
 16 13  2  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21  7  2  0     0  0
 22  9  1  0     0  0
 23 11  1  0     0  0
 24 11  1  0     0  0
 25 21  1  0     0  0
 26 13  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 27  1  0     0  0
  8  4  1  0     0  0
  7  5  1  0     0  0
 15 20  2  0     0  0
 25 22  2  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.04575749056067

><pIC50 value against TTDC00165>
6.16749108729376

$$$$

  Mrv0541 04051115152D          

 20 22  0  0  0  0            999 V2000
    0.6233    3.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    2.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262    1.9397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291    0.5419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328    1.4981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299    0.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680   -0.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -1.1107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -1.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680   -2.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529   -1.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779   -1.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -2.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -1.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -1.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 12  1  0  0  0  0
 20 12  1  0  0  0  0
 13 14  2  0  0  0  0
 17 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
M  END

><pIC50 value against TTDC00088>
5.53760200210104

><pIC50 value against TTDC00165>
5.05060999335509

$$$$

          11280715432D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    2.7000    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792    1.1333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2667    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500   -3.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5542   -2.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2667    2.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5417   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    1.1333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5542   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792    2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167    0.3125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4042    2.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -5.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2542   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417    1.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7500   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -0.9542    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 14  1  0     0  0
  6 11  1  0     0  0
  7 17  2  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 23  1  0     0  0
 12  4  2  0     0  0
 13 15  1  0     0  0
 14 16  1  0     0  0
 15  6  1  0     0  0
 16  6  1  0     0  0
 17  9  1  0     0  0
 18  8  2  0     0  0
 19  4  1  0     0  0
 20  9  1  0     0  0
 21 20  2  0     0  0
 22 25  1  0     0  0
 23 26  2  0     0  0
 24 10  1  0     0  0
 25 24  2  0     0  0
 26 24  1  0     0  0
 27 28  1  0     0  0
 28  8  1  0     0  0
 29 12  1  0     0  0
 30 19  1  0     0  0
 31 19  1  0     0  0
 32 29  1  0     0  0
 33 31  1  0     0  0
 34 30  1  0     0  0
 12 21  1  0     0  0
  3  7  1  0     0  0
 34 33  1  0     0  0
 22 11  2  0     0  0
 13  5  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.02227639471115

><pIC50 value against TTDC00165>
8.69897000433602

$$$$

          11280715252D 1   1.00000     0.00000     0

 29 34  0     0  0            999 V2000
    2.6875    1.5208    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1292    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    3.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    2.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667    4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417    4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000    4.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8917    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    1.5083    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3500    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417    1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    4.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1500    4.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4125    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    3.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750    3.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4125   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625    2.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250    2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  4  2  0     0  0
  6  2  2  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  7  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 18  1  0     0  0
 22 14  1  0     0  0
 23 15  1  0     0  0
 24 25  1  0     0  0
 25 21  1  0     0  0
 26 27  1  0     0  0
 27 20  2  0     0  0
 28 22  2  0     0  0
 29 23  2  0     0  0
  6 12  1  0     0  0
  5 10  1  0     0  0
 19 26  2  0     0  0
 14 15  2  0     0  0
  8  9  1  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.74472749489669

><pIC50 value against TTDC00165>
7.15490195998574

$$$$

  SciTegic01161211222D

 32 35  0  0  0  0            999 V2000
    1.0628    0.0458    0.0000 C   0  0
    1.8422   -0.2043    0.0000 N   0  0
    1.0628    0.8710    0.0000 C   0  0
    2.3173    0.4584    0.0000 N   0  0
    0.3501   -0.3668    0.0000 N   0  0
    0.3501    1.2836    0.0000 C   0  0
    2.1005   -0.9920    0.0000 C   0  0
    1.8422    1.1253    0.0000 C   0  0
   -0.3709    0.8710    0.0000 N   0  0
   -0.3709    0.0458    0.0000 C   0  0
    2.9049   -1.1545    0.0000 C   0  0
    1.5504   -1.6046    0.0000 C   0  0
    1.8005   -2.3798    0.0000 C   0  0
    3.1633   -1.9380    0.0000 C   0  0
    0.3501    2.1088    0.0000 O   0  0
   -4.6595    0.8627    0.0000 C   0  0
    2.6132   -2.5549    0.0000 C   0  0
   -3.9385    1.2836    0.0000 N   0  0
   -1.0878   -0.3668    0.0000 C   0  0
   -4.6595    0.0458    0.0000 O   0  0
    0.7419   -1.4296    0.0000 Cl  0  0
    3.4509   -0.5418    0.0000 Cl  0  0
   -3.2258    0.8627    0.0000 C   0  0
   -1.8005    0.0458    0.0000 C   0  0
    2.8674   -3.3426    0.0000 Cl  0  0
    2.1005    1.9088    0.0000 C   0  0
   -3.2216    0.0458    0.0000 C   0  0
   -2.5089    1.2836    0.0000 C   0  0
   -1.7963    0.8627    0.0000 C   0  0
   -2.5089   -0.3751    0.0000 C   0  0
   -5.3722    1.2836    0.0000 C   0  0
    2.9132    2.0838    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  1  1  0
  6  3  1  0
  7  2  1  0
  8  3  1  0
  9 10  1  0
 10  5  2  0
 11  7  2  0
 12  7  1  0
 13 12  2  0
 14 11  1  0
 15  6  2  0
 16 18  1  0
 17 13  1  0
 18 23  1  0
 19 10  1  0
 20 16  2  0
 21 12  1  0
 22 11  1  0
 23 27  2  0
 24 19  1  0
 25 17  1  0
 26  8  1  0
 27 30  1  0
 28 29  2  0
 29 24  1  0
 30 24  2  0
 31 16  1  0
 32 26  1  0
  4  8  2  0
  6  9  1  0
 14 17  2  0
 28 23  1  0
M  END

><pIC50 value against TTDC00088>
8.04575749056067

><pIC50 value against TTDC00165>
5.88605664769316

$$$$

  CDK    9/16/09,10:4

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.7569  -25.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7557  -25.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4706  -26.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4688  -24.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1841  -25.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1876  -25.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9067  -26.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6271  -25.9652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6237  -25.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8999  -24.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369  -24.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9090  -27.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8954  -23.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6076  -23.4748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3243  -23.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0365  -23.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7530  -23.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4647  -23.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4606  -22.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7389  -22.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0301  -22.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1813  -23.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1723  -22.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8896  -22.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0423  -24.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9558  -23.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2887  -25.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 19 23  1  0  0  0  0 
  9 11  2  0  0  0  0 
 23 24  1  0  0  0  0 
 25 26  2  0  0  0  0 
  7 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 25  1  0  0  0  0 
  1 25  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.95860731484178

><pIC50 value against TTDC00165>
8.69897000433602

$$$$

          11280715442D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    1.6917   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -2.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4167   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3000   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8708    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083    0.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4458    0.9708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1292   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333    0.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8708    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208    1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1583   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.1125    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
    3.7167    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1625    2.2083    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5833    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417    0.5875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0083   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3000    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3083    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11 14  1  0     0  0
 12 13  1  0     0  0
 13  9  1  0     0  0
 14 16  1  0     0  0
 15  6  1  0     0  0
 16 12  1  0     0  0
 17  3  2  0     0  0
 18 10  2  0     0  0
 19 12  2  0     0  0
 20 11  2  0     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
 23  7  2  0     0  0
 24 26  1  0     0  0
 25 21  1  0     0  0
 26 22  2  0     0  0
 27  9  1  0     0  0
 28 18  1  0     0  0
 29 10  1  0     0  0
 30 24  1  0     0  0
 31 23  1  0     0  0
 32 18  1  0     0  0
 33 30  1  0     0  0
 34 29  2  0     0  0
 35 34  1  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 25 24  2  0     0  0
 31 27  2  0     0  0
 32 35  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.04575749056067

><pIC50 value against TTDC00165>
7.22184874961636

$$$$

          11280715022D 1   1.00000     0.00000     0

 27 32  0     0  0            999 V2000
    2.7125   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    2.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3000    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1000   -0.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4125   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792    2.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6667    2.2250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0083   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -0.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6000   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  3  2  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12 10  1  0     0  0
 13  8  1  0     0  0
 14  9  1  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17 13  1  0     0  0
 18  5  2  0     0  0
 19  6  2  0     0  0
 20 16  2  0     0  0
 21 17  2  0     0  0
 22 14  1  0     0  0
 23 20  1  0     0  0
 24 15  1  0     0  0
 25 23  1  0     0  0
 26 22  2  0     0  0
 27 24  2  0     0  0
 12 13  2  0     0  0
  4  9  1  0     0  0
 15 14  2  0     0  0
 20 21  1  0     0  0
  7  5  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.64073383539325

><pIC50 value against TTDC00165>
6.87289520163519

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    0.7417    1.1333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750    1.1333    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1750    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    2.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875    1.1333    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8875   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542    2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1208   -2.1667    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.5458   -2.1667    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8333   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000    0.3208    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.4000   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -1.5042    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.4000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2583   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -1.3417    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  5  2  0     0  0
  7 15  1  0     0  0
  8  3  2  0     0  0
  9  7  3  0     0  0
 10  3  1  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13 11  2  0     0  0
 14  6  1  0     0  0
 15  4  1  0     0  0
 16  8  1  0     0  0
 17 10  1  0     0  0
 18 22  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 30  1  0     0  0
 23 11  1  0     0  0
 24 18  1  0     0  0
 25 13  1  0     0  0
 26 14  1  0     0  0
 27 17  2  0     0  0
 28 17  1  0     0  0
 29 27  1  0     0  0
 30 28  2  0     0  0
 31 19  1  0     0  0
 32 20  1  0     0  0
 33 20  1  0     0  0
 12 16  2  0     0  0
 29 22  2  0     0  0
 14 25  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.69897000433602

><pIC50 value against TTDC00165>
6.69897000433602

$$$$

  SciTegic01181116592D

 25 28  0  0  0  0            999 V2000
    5.3313    2.8276    0.0000 N   0  0
    4.9027    1.0257    0.0000 C   0  0
    5.7289    1.0198    0.0000 N   0  0
    4.3939    1.6769    0.0000 C   0  0
    4.5874    2.4806    0.0000 C   0  0
    3.9889    3.0481    0.0000 C   0  0
    3.1965    2.8132    0.0000 C   0  0
    3.0060    2.0054    0.0000 C   0  0
    3.6060    1.4413    0.0000 C   0  0
    6.0743    2.4628    0.0000 C   0  0
    6.2512    1.6571    0.0000 C   0  0
    7.0722    1.5764    0.0000 C   0  0
    7.4027    2.3323    0.0000 N   0  0
    6.7859    2.8800    0.0000 N   0  0
    4.4893    0.3143    0.0000 C   0  0
    3.6630    0.3191    0.0000 C   0  0
    3.2476   -0.3930    0.0000 C   0  0
    3.6572   -1.1103    0.0000 C   0  0
    4.4867   -1.1111    0.0000 C   0  0
    4.8983   -0.3984    0.0000 C   0  0
    5.7235   -0.3996    0.0000 Cl  0  0
    2.2114    1.7652    0.0000 N   0  3
    2.0223    0.9621    0.0000 O   0  0
    1.6104    2.3306    0.0000 O   0  5
    7.4896    0.8645    0.0000 C   0  0
  4  2  1  0
  5  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  5  1  1  0
  6  7  2  0
 15 16  2  0
 11  3  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  2  3  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 20 15  1  0
  2 15  1  0
  9  4  1  0
 20 21  1  0
 10 11  1  0
  1 10  1  0
 22 23  2  0
 22 24  1  0
  8 22  1  0
  4  5  2  0
 12 25  1  0
M  CHG  2  22   1  24  -1
M  END

><pIC50 value against TTDC00088>
7.45593195564972

><pIC50 value against TTDC00165>
6.59859945921846

$$$$

          11280715542D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    0.1258   -5.0047    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5885   -4.5848    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3012   -4.9932    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3061   -5.8186    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5921   -6.2338    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1268   -5.8238    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0225   -6.2278    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.7401   -6.6321    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6154   -6.9454    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4307   -5.5109    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8387   -4.5895    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5547   -4.9993    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5545   -5.8261    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2697   -6.2358    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9836   -5.8206    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9778   -4.9913    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2621   -4.5853    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6892   -4.5736    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7001   -6.2294    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7043   -7.0544    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -5.8133    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9898   -7.4684    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9936   -8.2926    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7107   -8.7023    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4254   -8.2817    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4181   -7.4589    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2811   -8.7084    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1290   -7.0403    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8470   -7.4468    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7160   -9.5273    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2740   -7.0581    0.0000 F   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  1  6  1  0     0  0
 16 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
  7 10  2  0     0  0
 19 21  2  0     0  0
  3  4  1  0     0  0
 20 22  2  0     0  0
  1 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 26 20  1  0     0  0
 12 13  2  0     0  0
 23 27  1  0     0  0
  1  2  1  0     0  0
 26 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  4  7  1  0     0  0
 24 30  1  0     0  0
 14 15  2  0     0  0
 22 31  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00165>
9

$$$$

          11280715252D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    0.2750   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -3.7625    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4833   -4.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9792   -4.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9042   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1917   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -4.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6542   -4.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6875   -2.9667    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.0583   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  9  1  0     0  0
  6  3  1  0     0  0
  7 11  2  0     0  0
  8  2  1  0     0  0
  9 11  1  0     0  0
 10  7  1  0     0  0
 11 17  1  0     0  0
 12  4  1  0     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15  8  1  0     0  0
 16  6  2  0     0  0
 17 15  1  0     0  0
 18 13  1  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 21 14  1  0     0  0
 22 14  1  0     0  0
 23 14  1  0     0  0
  8 12  2  0     0  0
  5 10  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.76955107862173

><pIC50 value against TTDC00165>
5.45842075605342

$$$$

          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 TTDC00088>
9.44369749923271

><pIC50 value against TTDC00165>
7.73754891026957

$$$$

          11280715062D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    0.4625    0.4833    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9792    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250    3.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292    3.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2625    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    2.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2667    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    3.6958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2083    3.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2875    3.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4500    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4333   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3167   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  2  0     0  0
  5 11  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  8  2  0     0  0
 11 12  2  0     0  0
 12  2  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16  8  1  0     0  0
 17 20  1  0     0  0
 18 12  1  0     0  0
 19 10  1  0     0  0
 20 23  1  0     0  0
 21  7  2  0     0  0
 22  6  2  0     0  0
 23 18  2  0     0  0
 24  1  1  0     0  0
 25 16  2  0     0  0
 26 25  1  0     0  0
 27 32  1  0     0  0
 28 14  1  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 31 34  1  0     0  0
 32 29  1  0     0  0
 33 27  1  0     0  0
 34 33  1  0     0  0
 35 30  1  0     0  0
  4 10  1  0     0  0
 19 26  2  0     0  0
  3  5  2  0     0  0
 13 20  2  0     0  0
  7  9  1  0     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.36451625318509

><pIC50 value against TTDC00165>
7.55284196865778

$$$$

          11280715302D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    5.0542   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -1.8375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5292   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0167   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -4.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5667   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4917   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4917   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -2.4375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6125   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -5.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9250   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0917   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 12  1  0     0  0
  8  5  1  0     0  0
  9  8  2  0     0  0
 10 13  1  0     0  0
 11  4  1  0     0  0
 12 19  2  0     0  0
 13  5  2  0     0  0
 14  2  1  0     0  0
 15  6  2  0     0  0
 16  7  1  0     0  0
 17  7  1  0     0  0
 18 21  2  0     0  0
 19 22  1  0     0  0
 20 11  1  0     0  0
 21 20  1  0     0  0
 22 20  2  0     0  0
 23 17  1  0     0  0
 24 16  1  0     0  0
 25 23  1  0     0  0
 26 29  1  0     0  0
 27 14  1  0     0  0
 28 14  1  0     0  0
 29 31  1  0     0  0
 30 25  1  0     0  0
 31 30  1  0     0  0
 32 28  1  0     0  0
 33 27  1  0     0  0
 10  4  2  0     0  0
  9  6  1  0     0  0
 32 33  1  0     0  0
 18 12  1  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.34198860334289

><pIC50 value against TTDC00165>
7.46852108295774

$$$$

          11280715442D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   -0.8958    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    1.9083    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3208    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -0.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1833   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958    3.2458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8958   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5375   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6083   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  7  1  0     0  0
  9  4  1  0     0  0
 10  9  3  0     0  0
 11 15  1  0     0  0
 12  8  1  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15 13  2  0     0  0
 16  2  1  0     0  0
 17 22  1  0     0  0
 18  5  1  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 19  1  0     0  0
 22 20  2  0     0  0
 23 17  1  0     0  0
  4  3  1  0     0  0
  8 11  2  0     0  0
 21 17  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.30102999566398

><pIC50 value against TTDC00165>
6.58502665202918

$$$$

          11280715062D 1   1.00000     0.00000     0

 27 32  0     0  0            999 V2000
    1.6500    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2875    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9292    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625    1.7083    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4917    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    2.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4500    2.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9625   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  7  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11 10  1  0     0  0
 12 11  2  0     0  0
 13  8  1  0     0  0
 14 11  1  0     0  0
 15  7  1  0     0  0
 16 15  2  0     0  0
 17 12  1  0     0  0
 18 14  1  0     0  0
 19 13  2  0     0  0
 20  4  2  0     0  0
 21  5  2  0     0  0
 22 14  1  0     0  0
 23 13  1  0     0  0
 24 15  1  0     0  0
 25 16  1  0     0  0
 26 24  2  0     0  0
 27 26  1  0     0  0
  5  6  1  0     0  0
 10  8  2  0     0  0
 16  9  1  0     0  0
 25 27  2  0     0  0
 12 19  1  0     0  0
 17 18  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.15490195998574

><pIC50 value against TTDC00165>
8.69897000433602

$$$$

          11280715462D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    1.7375    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500    0.7833    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2167    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    1.8583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9500    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417    1.1833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1958   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0208   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5000   -1.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3875   -0.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0292   -3.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2000    2.0000    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.6208   -0.4792    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.3625    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6375    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3500    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  9  2  0     0  0
  9  2  1  0     0  0
 10 11  1  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14  5  1  0     0  0
 15  8  1  0     0  0
 16 18  2  0     0  0
 17 16  1  0     0  0
 18 13  1  0     0  0
 19 12  2  0     0  0
 20 10  1  0     0  0
 21 10  2  0     0  0
 22  6  2  0     0  0
 23  3  1  0     0  0
 24 11  2  0     0  0
 25 17  2  0     0  0
 26 12  1  0     0  0
 27 13  1  0     0  0
 28 17  1  0     0  0
 29 21  1  0     0  0
 30 20  1  0     0  0
 31 32  2  0     0  0
 32 21  1  0     0  0
 33 20  2  0     0  0
  5  4  2  0     0  0
 19 16  1  0     0  0
 14 15  2  0     0  0
 33 31  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.33724216831843

><pIC50 value against TTDC00165>
5.94157397554299

$$$$

  SciTegic01181116592D

 18 20  0  0  0  0            999 V2000
   -3.3098    2.2750    0.0000 N   0  0
   -3.3109    1.4477    0.0000 C   0  0
   -2.5961    1.0348    0.0000 N   0  0
   -1.8797    1.4481    0.0000 C   0  0
   -1.8825    2.2787    0.0000 C   0  0
   -2.5979    2.6878    0.0000 C   0  0
   -4.0257    1.0357    0.0000 N   0  0
   -1.1645    1.0368    0.0000 C   0  0
   -1.0810    0.2184    0.0000 C   0  0
   -0.2738    0.0481    0.0000 N   0  0
    0.1376    0.7633    0.0000 N   0  0
   -0.4155    1.3754    0.0000 C   0  0
   -4.0264    0.2107    0.0000 C   0  0
   -1.6945   -0.3332    0.0000 C   0  0
   -4.6969   -0.2724    0.0000 C   0  0
   -4.4426   -1.0572    0.0000 C   0  0
   -3.6175   -1.0579    0.0000 C   0  0
   -3.3621   -0.2734    0.0000 C   0  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
  6  1  1  0
  7 13  1  0
  1  2  2  0
  9 14  1  0
 13 15  1  0
  2  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
M  END

><pIC50 value against TTDC00088>
5.73683753503778

><pIC50 value against TTDC00165>
6.0287241512619

$$$$

  SciTegic01181116592D

 30 33  0  0  0  0            999 V2000
    1.1618  -22.2341    0.0000 N   0  0
    1.1586  -23.0609    0.0000 C   0  0
    1.8682  -23.4733    0.0000 C   0  0  2  0  0  0
    2.5836  -23.0661    0.0000 N   0  0
    2.5866  -22.2397    0.0000 C   0  0
    1.8742  -21.8204    0.0000 C   0  0
    1.1736  -17.2853    0.0000 N   0  0
    1.1716  -18.1134    0.0000 C   0  0
    1.8883  -18.5269    0.0000 N   0  0
    2.6034  -18.1123    0.0000 C   0  0
    2.6028  -17.2798    0.0000 C   0  0
    1.8855  -16.8724    0.0000 C   0  0
    0.4558  -18.5259    0.0000 N   0  0
    3.3193  -18.5248    0.0000 C   0  0
    3.4008  -19.3431    0.0000 C   0  0
    4.2111  -19.5136    0.0000 N   0  0
    4.6219  -18.7966    0.0000 N   0  0
    4.0673  -18.1859    0.0000 C   0  0
    0.4558  -19.3505    0.0000 C   0  0
   -0.2633  -19.7616    0.0000 N   0  0
   -0.2650  -20.5819    0.0000 C   0  0
    0.4466  -20.9970    0.0000 C   0  0
    1.1625  -20.5872    0.0000 C   0  0
    1.1691  -19.7582    0.0000 C   0  0
    2.7881  -19.8957    0.0000 C   0  0
    2.0036  -19.6380    0.0000 C   0  0
    2.9599  -20.7018    0.0000 C   0  0
    4.2348  -17.3788    0.0000 Cl  0  0
    0.4466  -21.8220    0.0000 C   0  0
    1.8645  -24.2983    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  8 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
 13 19  1  0
 19 20  2  0
 19 24  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  1  0
 25 27  1  0
 18 28  1  0
 22 29  1  0
 29  1  1  0
  3 30  1  6
M  END

><pIC50 value against TTDC00088>
5.38278990544257

><pIC50 value against TTDC00165>
7.4089353929735

$$$$

          11280715452D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -1.5625    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458    1.8708    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9000    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9750    1.8625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2250    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8458   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000    2.4875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1208   -1.8750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5625   -1.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5792   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2750   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2750   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0000    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11 21  1  0     0  0
 12 15  1  0     0  0
 13 12  2  0     0  0
 14  3  1  0     0  0
 15 10  1  0     0  0
 16 19  2  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
 19 22  1  0     0  0
 20  6  1  0     0  0
 21 20  2  0     0  0
 22 15  2  0     0  0
 23 13  1  0     0  0
 24 16  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
  2  4  1  0     0  0
  8 11  2  0     0  0
  9 17  2  0     0  0
 13 16  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.30102999566398

><pIC50 value against TTDC00165>
6.72124639904717

$$$$

          11280715432D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    2.4167   -1.3417    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.5458    2.1833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3208    1.1083    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9625   -1.9542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3208    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1833    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4625    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    1.5208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9625   -2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2375   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1833    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9083    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4625   -0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0250   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3250   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4625    2.3458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.9083   -0.1375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0000    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6083    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9083    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6083    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6 10  2  0     0  0
  7 16  1  0     0  0
  8  9  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  7  2  0     0  0
 12  4  1  0     0  0
 13 14  2  0     0  0
 14  5  1  0     0  0
 15  1  1  0     0  0
 16 26  1  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19  8  1  0     0  0
 20  8  2  0     0  0
 21  9  2  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 15  1  0     0  0
 25 15  2  0     0  0
 26 30  2  0     0  0
 27 19  1  0     0  0
 28 20  1  0     0  0
 29 24  2  0     0  0
 30 25  1  0     0  0
 31 33  2  0     0  0
 32 19  2  0     0  0
 33 20  1  0     0  0
 34 23  2  0     0  0
 35 23  1  0     0  0
 36 34  1  0     0  0
 37 35  2  0     0  0
 38 37  1  0     0  0
 29 26  1  0     0  0
 38 36  2  0     0  0
  5  3  1  0     0  0
 13  6  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.17392519729917

><pIC50 value against TTDC00165>
5.41566877563247

$$$$

          11280715442D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
   -1.6250    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125    1.7833    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9625    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375    1.7750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2958    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6250   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -0.7250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9083   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708    2.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2167   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -1.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5125   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6250   -1.9542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1500    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875    0.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7125   -0.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1375    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 12  2  0     0  0
 11  8  1  0     0  0
 12 16  1  0     0  0
 13 23  1  0     0  0
 14  3  1  0     0  0
 15 21  2  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18 15  1  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 24  1  0     0  0
 22  6  1  0     0  0
 23 22  2  0     0  0
 24 16  2  0     0  0
 25 26  1  0     0  0
 26 17  1  0     0  0
 27 18  1  0     0  0
  2  4  1  0     0  0
  8 13  2  0     0  0
  9 19  2  0     0  0
 10 15  1  0     0  0
 27 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.22184874961636

><pIC50 value against TTDC00165>
6.50863830616573

$$$$

  CDK    9/16/09,10:5

 29 33  0  0  0  0  0  0  0  0999 V2000
   -3.6011  -11.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011  -12.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889  -12.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889  -10.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767  -11.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767  -12.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952  -12.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121  -11.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951  -10.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403  -13.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -9.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -9.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419   -8.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -9.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -8.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -9.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104  -10.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120  -11.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967  -11.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974  -10.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794  -10.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948  -10.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348  -10.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529   -9.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -9.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873  -13.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012  -13.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997  -14.5475    0.0000 C   0  0  0  0  0  0  0  0  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 11  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 22  1  0  0  0  0 
 21 18  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  4  2  0  0  0  0 
  7 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 21 26  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3 27  1  0  0  0  0 
  1  4  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.41116827440579

><pIC50 value against TTDC00165>
5.06449273417529

$$$$

  SciTegic01181116592D

 30 33  0  0  0  0            999 V2000
   13.1486   -7.0458    0.0000 N   0  0
   13.1474   -7.8732    0.0000 C   0  0
   13.8622   -8.2860    0.0000 N   0  0
   14.5787   -7.8727    0.0000 C   0  0
   14.5758   -7.0422    0.0000 C   0  0
   13.8604   -6.6330    0.0000 C   0  0
   12.4326   -8.2851    0.0000 N   0  0
   15.2938   -8.2841    0.0000 C   0  0
   15.3773   -9.1024    0.0000 C   0  0
   16.1845   -9.2727    0.0000 N   0  0
   16.5959   -8.5575    0.0000 N   0  0
   16.0429   -7.9454    0.0000 C   0  0
   12.4320   -9.1101    0.0000 C   0  0
   11.7115   -9.5194    0.0000 N   0  0
   11.7089  -10.3408    0.0000 C   0  0
   12.4212  -10.7578    0.0000 C   0  0
   13.1378  -10.3471    0.0000 C   0  0
   13.1422   -9.5194    0.0000 C   0  0
   12.4227  -11.5840    0.0000 N   0  0
   11.7045  -11.9920    0.0000 C   0  0
   11.6988  -12.8134    0.0000 C   0  0
   12.4095  -13.2330    0.0000 N   0  0
   13.1277  -12.8250    0.0000 C   0  0
   13.1351  -11.9974    0.0000 C   0  0
   14.7638   -9.6540    0.0000 C   0  0
   13.9794   -9.3985    0.0000 C   0  0
   14.9347  -10.4611    0.0000 C   0  0
   16.2114   -7.1378    0.0000 Cl  0  0
   10.9809  -13.2199    0.0000 C   0  0
   13.8389  -13.2432    0.0000 C   0  0
  2  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
 13 18  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 20  1  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  9 10  2  0
 10 11  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 16 19  1  0
 11 12  1  0
  9 25  1  0
 12  8  2  0
 25 26  1  0
  6  1  1  0
 25 27  1  0
  7 13  1  0
 12 28  1  0
 13 14  2  0
 21 29  1  0
  1  2  2  0
 23 30  1  0
M  END

><pIC50 value against TTDC00088>
5.44069198909299

><pIC50 value against TTDC00165>
7.88605664769316

$$$$

          11280715452D 1   1.00000     0.00000     0

 38 44  0     0  0            999 V2000
    0.7792    2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    2.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -0.4000    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0208    3.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2292    1.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2375    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -1.9542    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0333   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4417    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -3.3417    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8833   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375    3.3458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3208    2.4250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4708   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4000   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5375    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    1.1333    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2458   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9  3  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 13  1  0     0  0
 13 20  1  0     0  0
 14 11  1  0     0  0
 15 14  2  0     0  0
 16 17  1  0     0  0
 17  3  2  0     0  0
 18  9  1  0     0  0
 19 12  1  0     0  0
 20 15  1  0     0  0
 21  7  1  0     0  0
 22  9  1  0     0  0
 23 11  2  0     0  0
 24 30  2  0     0  0
 25  5  2  0     0  0
 26  6  2  0     0  0
 27 21  1  0     0  0
 28 12  2  0     0  0
 29 18  1  0     0  0
 30 23  1  0     0  0
 31 22  2  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 19  1  0     0  0
 35 19  1  0     0  0
 36 35  1  0     0  0
 37 34  1  0     0  0
 38 36  1  0     0  0
  6  8  1  0     0  0
 18 16  2  0     0  0
 14  7  1  0     0  0
 29 32  2  0     0  0
 15 24  1  0     0  0
 27 13  1  0     0  0
 37 38  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.55284196865778

><pIC50 value against TTDC00165>
5.74472749489669

$$$$

          11280715432D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    2.1042   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6792   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    0.4083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0375   -4.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1042    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0375   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6792   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7083   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -5.4042    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 11  2  0     0  0
  6  9  1  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9 16  2  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
 12  7  1  0     0  0
 13 12  2  0     0  0
 14  4  1  0     0  0
 15 18  2  0     0  0
 16 19  1  0     0  0
 17  8  1  0     0  0
 18 17  1  0     0  0
 19 17  2  0     0  0
 20 10  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23 14  1  0     0  0
 24 14  1  0     0  0
 25 20  1  0     0  0
 26 22  1  0     0  0
 27 21  1  0     0  0
 10 13  1  0     0  0
  5  3  1  0     0  0
 15  9  1  0     0  0
 27 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.79588001734407

><pIC50 value against TTDC00165>
6.2518119729938

$$$$

          11280715322D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.9625   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -6.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6875   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9750   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.6750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8167   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042   -4.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8375   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -0.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5958   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875   -1.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2542   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 12 14  1  0     0  0
 13  3  2  0     0  0
 14 11  1  0     0  0
 15 11  2  0     0  0
 16  6  1  0     0  0
 17 12  1  0     0  0
 18 12  1  0     0  0
 19  7  2  0     0  0
 20  9  1  0     0  0
 21 26  1  0     0  0
 22 18  1  0     0  0
 23 17  1  0     0  0
 24 22  1  0     0  0
 25 19  1  0     0  0
 26 24  1  0     0  0
 27 16  1  0     0  0
 28 16  1  0     0  0
  8  4  1  0     0  0
  7  5  1  0     0  0
 25 20  2  0     0  0
 24 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.31875876262441

><pIC50 value against TTDC00165>
6.46852108295774

$$$$

  CDK    9/16/09,10:4

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.2357   -0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345   -1.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9492   -2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9474   -0.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628   -0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662   -1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1057   -1.6859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1023   -0.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785   -0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8154   -0.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3876   -2.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3739    0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0861    0.8043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8028    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5149    0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2314    0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9430    0.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389    1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2173    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6595    0.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5211   -0.4501    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   11.6505    2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4039    1.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9517    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5343    3.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7287    2.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 23  1  0  0  0  0 
  9 11  2  0  0  0  0 
 19 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
  7 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 24  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.07572071393812

><pIC50 value against TTDC00165>
7

$$$$

  CDK    9/16/09,9:56

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1275  -16.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665  -17.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756  -17.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213  -16.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524  -17.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823  -17.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857  -17.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546  -16.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201  -16.2079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578  -18.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611  -18.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431  -19.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206  -20.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191  -19.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332  -19.1323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003  -20.5081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6975  -20.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2756  -20.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0721  -20.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2884  -19.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7022  -19.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080  -19.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6563  -21.2559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4535  -21.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400  -22.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  5  2  0  0  0  0 
 13 14  1  0  0  0  0 
  4  5  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  4  9  1  0  0  0  0 
 14 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  7  2  0  0  0  0 
 17 18  2  0  0  0  0 
  7  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
  3 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 11  2  0  0  0  0 
  1  2  2  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 19 23  1  0  0  0  0 
M  CHG  1  23   1
M  CHG  1  25  -1
M  END

><pIC50 value against TTDC00088>
9.52287874528034

><pIC50 value against TTDC00165>
9.52287874528034

$$$$

          05270816392D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -0.7269  -16.3360    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.2800  -13.5201    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2814  -14.3499    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5664  -14.7639    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8452  -14.3494    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8483  -13.5161    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5684  -13.1062    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1341  -13.0989    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4156  -13.5090    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4115  -14.3362    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7012  -13.0918    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0171  -13.5019    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3229  -13.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7663  -13.1589    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9128  -14.4892    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1060  -14.3219    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4404  -14.9363    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1811  -15.7181    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6297  -15.8822    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1724  -15.2666    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5443  -16.2612    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8726  -17.0175    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2547  -17.5635    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5446  -17.1444    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.5515  -17.9687    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2804  -17.1415    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9983  -14.7624    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.7141  -14.3478    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9995  -15.5896    0.0000 C   0  0  0  0  0  0           0  0  0
 14 12  2  0     0  0
  2  3  2  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 18  1  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
  9 11  1  0     0  0
  3  4  1  0     0  0
 11 12  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24  1  1  0     0  0
 12 16  1  0     0  0
 24 25  2  0     0  0
  6  7  2  0     0  0
 24 26  2  0     0  0
  7  2  1  0     0  0
  3 27  1  0     0  0
 15 13  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
6.67778070526608

$$$$

  CDK    9/16/09,9:56

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.4964    2.3118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    1.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909    2.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    1.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522    0.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7561    1.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9899    2.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267    0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295   -0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892   -1.3998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6882   -1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026   -0.3970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -1.7737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674   -1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459   -2.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4427   -1.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6593   -1.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0728   -0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241   -2.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8078   -3.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217   -2.3110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4031   -2.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2007   -2.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7821   -3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5797   -3.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5658   -4.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1610   -3.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1470   -4.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 10  1  0  0  0  0 
  4  9  1  0  0  0  0 
 14 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  7  2  0  0  0  0 
 17 18  2  0  0  0  0 
  7  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
  3 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
  1  2  2  0  0  0  0 
 23 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 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 27 28  1  0  0  0  0 
  3  5  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  1  0  0  0  0 
  4  5  1  0  0  0  0 
 29 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 TTDC00088>
7.39794000867204

><pIC50 value against TTDC00165>
8.09691001300806

$$$$

          11280714502D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    3.1625   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -4.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2375   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -4.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -2.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1875   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2000   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 12  6  1  0     0  0
 13  3  2  0     0  0
 14 11  2  0     0  0
 15 12  2  0     0  0
 16 12  1  0     0  0
 17 11  1  0     0  0
 18  7  1  0     0  0
 19 17  1  0     0  0
 20 27  2  0     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25  9  2  0     0  0
 26 28  2  0     0  0
 27 29  1  0     0  0
 28 19  1  0     0  0
 29 19  2  0     0  0
 30 21  1  0     0  0
 31 18  2  0     0  0
 32 30  1  0     0  0
  4  8  1  0     0  0
  5  7  2  0     0  0
 24 21  2  0     0  0
 25 31  1  0     0  0
 26 20  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.42021640338319

><pIC50 value against TTDC00165>
6.31875876262441

$$$$

  SciTegic01161211232D

 30 33  0  0  0  0            999 V2000
    0.7246    0.1749    0.0000 C   0  0
    1.5118   -0.0792    0.0000 N   0  0
    0.7246    0.9995    0.0000 C   0  0
    1.9907    0.5830    0.0000 N   0  0
    0.0125   -0.2374    0.0000 N   0  0
    0.0125    1.4118    0.0000 C   0  0
    1.7658   -0.8621    0.0000 C   0  0
    1.5118    1.2494    0.0000 C   0  0
   -0.6997    0.9953    0.0000 N   0  0
   -0.6997    0.1749    0.0000 C   0  0
    2.5737   -1.0370    0.0000 C   0  0
    1.2119   -1.4785    0.0000 C   0  0
    1.4660   -2.2614    0.0000 C   0  0
    2.8278   -1.8116    0.0000 C   0  0
    0.0125    2.2364    0.0000 O   0  0
    2.2739   -2.4363    0.0000 C   0  0
   -1.4201   -0.2374    0.0000 C   0  0
    3.1152   -0.4123    0.0000 Cl  0  0
    0.4123   -1.2994    0.0000 Cl  0  0
   -2.1323    0.1749    0.0000 C   0  0
   -2.8444   -0.2416    0.0000 C   0  0
    2.5363   -3.2109    0.0000 Cl  0  0
    1.7658    2.0365    0.0000 C   0  0
   -3.5483    0.1624    0.0000 C   0  0
   -4.2687   -0.2499    0.0000 O   0  0
   -2.8444    1.3993    0.0000 C   0  0
   -2.1240    0.9953    0.0000 C   0  0
   -3.5565    0.9953    0.0000 C   0  0
   -4.9808    0.1624    0.0000 C   0  0
    2.5737    2.2072    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  1  1  0
  6  3  1  0
  7  2  1  0
  8  3  1  0
  9 10  1  0
 10  5  2  0
 11  7  2  0
 12  7  1  0
 13 12  2  0
 14 11  1  0
 15  6  2  0
 16 13  1  0
 17 10  1  0
 18 11  1  0
 19 12  1  0
 20 17  1  0
 21 20  2  0
 22 16  1  0
 23  8  1  0
 24 21  1  0
 25 24  1  0
 26 27  2  0
 27 20  1  0
 28 26  1  0
 29 25  1  0
 30 23  1  0
  4  8  2  0
  6  9  1  0
 14 16  2  0
 24 28  2  0
M  END

><pIC50 value against TTDC00088>
7.52287874528034

><pIC50 value against TTDC00165>
5.30102999566398

$$$$

  SciTegic01181116592D

 30 33  0  0  0  0            999 V2000
    7.5319   -6.9833    0.0000 N   0  0
    7.5307   -7.8107    0.0000 C   0  0
    8.2456   -8.2235    0.0000 N   0  0
    8.9620   -7.8102    0.0000 C   0  0
    8.9591   -6.9797    0.0000 C   0  0
    8.2438   -6.5705    0.0000 C   0  0
    6.8160   -8.2226    0.0000 N   0  0
    9.6771   -8.2216    0.0000 C   0  0
    9.7606   -9.0399    0.0000 C   0  0
   10.5679   -9.2102    0.0000 N   0  0
   10.9793   -8.4950    0.0000 N   0  0
   10.4262   -7.8829    0.0000 C   0  0
    6.8153   -9.0476    0.0000 C   0  0
    6.0949   -9.4569    0.0000 N   0  0
    6.0923  -10.2783    0.0000 C   0  0
    6.8046  -10.6953    0.0000 C   0  0
    7.5212  -10.2846    0.0000 C   0  0
    7.5255   -9.4569    0.0000 C   0  0
    6.8060  -11.5215    0.0000 N   0  0
    6.0879  -11.9295    0.0000 C   0  0
    6.0821  -12.7509    0.0000 C   0  0
    6.7929  -13.1705    0.0000 N   0  0
    7.5110  -12.7625    0.0000 C   0  0
    7.5185  -11.9349    0.0000 C   0  0
    9.1471   -9.5915    0.0000 C   0  0
    8.3627   -9.3360    0.0000 C   0  0
    9.3181  -10.3986    0.0000 C   0  0
   10.5947   -7.0753    0.0000 Cl  0  0
    5.2542  -12.7500    0.0000 C   0  0
    5.6625  -13.4625    0.0000 C   0  0
  2  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
 13 18  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 20  1  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  9 10  2  0
 10 11  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 16 19  1  0
 11 12  1  0
  9 25  1  0
 12  8  2  0
 25 26  1  0
  6  1  1  0
 25 27  1  0
  7 13  1  0
 12 28  1  0
 13 14  2  0
 21 29  1  0
  1  2  2  0
 21 30  1  0
M  END

><pIC50 value against TTDC00088>
5.5548630312867

><pIC50 value against TTDC00165>
7.79588001734407

$$$$

          11280715322D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
    5.3917   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1167   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -4.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4042   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -2.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7917   -2.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6917   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -1.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8417   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1417   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6042   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -1.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2667   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5625   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5625   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -0.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6917   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2042   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13 17  1  0     0  0
 14  6  1  0     0  0
 15  3  2  0     0  0
 16 21  1  0     0  0
 17 12  1  0     0  0
 18 12  2  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 35  1  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
 26  7  2  0     0  0
 27  9  1  0     0  0
 28 37  1  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 31 11  1  0     0  0
 32 11  1  0     0  0
 33 30  1  0     0  0
 34 26  1  0     0  0
 35 32  1  0     0  0
 36 31  1  0     0  0
 37 33  1  0     0  0
  8  4  1  0     0  0
  7  5  1  0     0  0
 16 22  2  0     0  0
 34 27  2  0     0  0
 23 36  1  0     0  0
 33 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.58502665202918

><pIC50 value against TTDC00165>
7.74472749489669

$$$$

          11280715252D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    1.9042    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3042    1.8708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7375   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -1.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9542   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    1.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7542    1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042   -2.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5750   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8000   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0167   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -0.9250    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  9  1  0     0  0
  8  6  1  0     0  0
  9  3  2  0     0  0
 10  4  2  0     0  0
 11 10  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14 12  2  0     0  0
 15 13  2  0     0  0
 16  7  1  0     0  0
 17  6  2  0     0  0
 18  5  2  0     0  0
 19 16  1  0     0  0
 20 11  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 19  1  0     0  0
 24 14  1  0     0  0
 25 15  1  0     0  0
 26 27  1  0     0  0
 27 19  1  0     0  0
 28 21  2  0     0  0
 29 22  2  0     0  0
 30 28  1  0     0  0
 31 29  1  0     0  0
  8  5  1  0     0  0
 11 15  1  0     0  0
 14  7  1  0     0  0
 25 30  2  0     0  0
 31 24  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.79317412396815

><pIC50 value against TTDC00165>
5.66958622665081

$$$$

          11280715452D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
   -1.3333    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    1.8833    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6708    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    1.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0000    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125   -0.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6125   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750    2.5083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5125   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3333   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8042   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    0.6208    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.0458   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -0.2042    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 13  2  0     0  0
 11  8  1  0     0  0
 12 22  1  0     0  0
 13 15  1  0     0  0
 14  3  1  0     0  0
 15 11  1  0     0  0
 16 19  2  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
 19 23  1  0     0  0
 20  6  1  0     0  0
 21 10  1  0     0  0
 22 20  2  0     0  0
 23 15  2  0     0  0
 24 16  1  0     0  0
  2  4  1  0     0  0
  8 12  2  0     0  0
  9 17  2  0     0  0
 10 16  1  0     0  0
M  END

><pIC50 value against TTDC00088>
9

><pIC50 value against TTDC00165>
5.70114692359029

$$$$

          11280715022D 1   1.00000     0.00000     0

 26 31  0     0  0            999 V2000
    1.8500   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.0833    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4375   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2375   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5500   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8708   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -3.1125    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.5667   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  3  2  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12 10  1  0     0  0
 13  8  1  0     0  0
 14  9  1  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17 13  1  0     0  0
 18  5  2  0     0  0
 19  6  2  0     0  0
 20 16  2  0     0  0
 21 17  2  0     0  0
 22 20  1  0     0  0
 23 14  1  0     0  0
 24 15  1  0     0  0
 25 23  2  0     0  0
 26 24  2  0     0  0
 12 13  2  0     0  0
  4  9  1  0     0  0
 15 14  2  0     0  0
 20 21  1  0     0  0
  7  5  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.2839966563652

><pIC50 value against TTDC00165>
7.11918640771921

$$$$

          11280714562D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    3.3167   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6417    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    0.1000    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0375   -1.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3167   -2.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1750   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -1.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6042   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -2.8542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.4625   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -1.6125    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  8  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10 14  1  0     0  0
 11 15  2  0     0  0
 12  6  1  0     0  0
 13 20  1  0     0  0
 14 19  2  0     0  0
 15 12  1  0     0  0
 16 10  1  0     0  0
 17  8  1  0     0  0
 18  9  1  0     0  0
 19 15  1  0     0  0
 20 17  2  0     0  0
 21  3  1  0     0  0
 22  7  1  0     0  0
 23 16  1  0     0  0
 24 16  1  0     0  0
  7  2  2  0     0  0
 13  6  2  0     0  0
  9 10  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7

><pIC50 value against TTDC00165>
6

$$$$

          11280715322D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    2.1542   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -5.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8417   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1292   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -2.5375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2958   -2.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8000   -1.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5917   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4750   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4833   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9750   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12 10  1  0     0  0
 13 12  1  0     0  0
 14  6  1  0     0  0
 15  3  2  0     0  0
 16 10  2  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19  7  2  0     0  0
 20 21  2  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23  9  1  0     0  0
 24 20  1  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27 19  1  0     0  0
 28 24  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
  4  8  1  0     0  0
  5  7  1  0     0  0
 20 22  1  0     0  0
 23 27  2  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.65757731917779

><pIC50 value against TTDC00165>
7.92081875395237

$$$$

          11280715332D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    2.6000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3250   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6125   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1000    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6125   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 12  3  2  0     0  0
 13  6  1  0     0  0
 14 11  2  0     0  0
 15  7  2  0     0  0
 16  9  1  0     0  0
 17 15  1  0     0  0
 18 11  1  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
  8  4  1  0     0  0
  7  5  1  0     0  0
 17 16  2  0     0  0
 23 22  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.61978875828839

><pIC50 value against TTDC00165>
6.07572071393812

$$$$

          11280715062D 1   1.00000     0.00000     0

 28 33  0     0  0            999 V2000
    1.6500    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2875    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5625    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625    1.7083    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9875    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    2.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4500    2.8000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9625   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -0.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0417    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 13  2  0     0  0
 12 10  1  0     0  0
 13  7  1  0     0  0
 14 12  2  0     0  0
 15  9  1  0     0  0
 16 12  1  0     0  0
 17 14  1  0     0  0
 18 16  1  0     0  0
 19 15  2  0     0  0
 20 11  1  0     0  0
 21 13  1  0     0  0
 22  4  2  0     0  0
 23  5  2  0     0  0
 24 25  1  0     0  0
 25 21  2  0     0  0
 26 24  1  0     0  0
 27 16  1  0     0  0
 28 15  1  0     0  0
  5  6  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 24 20  2  0     0  0
 14 19  1  0     0  0
 17 18  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.63827216398241

><pIC50 value against TTDC00165>
8.22184874961636

$$$$

  Mrv0541 04051115152D          

 31 35  0  0  0  0            999 V2000
    4.0684    0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009    1.2268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438    2.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    1.6016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1112    1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975    1.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581    0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    0.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152   -0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364   -2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -0.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525   -1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228   -0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102   -2.2182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871   -1.7465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705   -0.3155    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409    0.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6062    0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7303    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
7.88605664769316

><pIC50 value against TTDC00165>
8.09691001300806

$$$$

          11280715462D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.8167   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8167   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.0458   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.4167    0.0000 N   0  0  0  0  0  0           0  0  0
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   -0.7583   -4.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5375   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7625   -1.6625    0.0000 N   0  0  0  0  0  0           0  0  0
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    4.9542   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  5  2  0     0  0
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  6  1  2  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  1  1  0     0  0
 10 11  2  0     0  0
 11  5  1  0     0  0
 12 16  1  0     0  0
 13  4  2  0     0  0
 14  8  1  0     0  0
 15  3  1  0     0  0
 16 19  1  0     0  0
 17 28  1  0     0  0
 18  9  2  0     0  0
 19 25  2  0     0  0
 20 24  1  0     0  0
 21 14  1  0     0  0
 22  6  1  0     0  0
 23  9  1  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 12  1  0     0  0
 27 12  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 15  1  0     0  0
 31 15  1  0     0  0
 32 23  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 30  1  0     0  0
  3  2  1  0     0  0
  8  7  2  0     0  0
 35 34  1  0     0  0
 20 16  2  0     0  0
 17 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.30102999566398

><pIC50 value against TTDC00165>
8.22184874961636

$$$$

  Mrv0541 04051115152D          

 26 28  0  0  0  0            999 V2000
    2.4025   -3.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025   -2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9736   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -1.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4554    1.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1698    2.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    3.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2591    3.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    2.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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 15  9  2  0  0  0  0
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M  END

><pIC50 value against TTDC00088>
9.22184874961636

><pIC50 value against TTDC00165>
7

$$$$

          11280715202D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    7.6750  -19.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750  -20.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917  -20.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542  -19.0375    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.1000  -19.4417    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.1000  -20.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167  -19.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292  -21.0750    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
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  7  2  1  0     0  0
  8  1  1  0     0  0
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 10  3  1  0     0  0
 11  8  2  0     0  0
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 13 19  1  0     0  0
 14  5  1  0     0  0
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 16 12  1  0     0  0
 17  4  2  0     0  0
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 20  8  1  0     0  0
 21  9  1  0     0  0
 22 12  1  0     0  0
 23 13  1  0     0  0
 24 18  1  0     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
  5  7  1  0     0  0
  9  3  2  0     0  0
 13 16  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.97061622231479

><pIC50 value against TTDC00165>
5.68402965454308

$$$$

          11280715332D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
    6.3042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.8042   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.9917   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
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 10  8  1  0     0  0
 11  7  1  0     0  0
 12  2  1  0     0  0
 13 10  1  0     0  0
 14 11  1  6     0  0
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 16 15  2  0     0  0
 17 13  1  0     0  0
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 21 14  1  0     0  0
 22 14  1  0     0  0
 23 21  1  0     0  0
 24 22  1  0     0  0
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 26 12  1  0     0  0
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 28 25  2  0     0  0
 29 17  2  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
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 31 30  1  0     0  0
 20 23  1  0     0  0
 16 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.30102999566398

><pIC50 value against TTDC00165>
5.69897000433602

$$$$

          11280715432D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    3.1667   -1.8167    0.0000 S   0  0  3  0  0  0           0  0  0
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   -0.5708    0.6333    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5708    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.2958    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
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   -4.1458    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.4667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7083   -0.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -2.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    1.8708    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.1458   -0.6125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7542    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8583    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8583    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3 11  1  0     0  0
  4  2  2  0     0  0
  5 10  2  0     0  0
  6 16  1  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
 12  7  1  0     0  0
 13 14  2  0     0  0
 14  4  1  0     0  0
 15  1  1  0     0  0
 16 26  1  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19  8  1  0     0  0
 20  8  2  0     0  0
 21 12  2  0     0  0
 22  9  2  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25 12  1  0     0  0
 26 29  1  0     0  0
 27 19  1  0     0  0
 28 20  1  0     0  0
 29 24  2  0     0  0
 30 23  1  0     0  0
 31 33  2  0     0  0
 32 19  2  0     0  0
 33 20  1  0     0  0
 26 30  2  0     0  0
  4  3  1  0     0  0
 13  5  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.60205999132796

><pIC50 value against TTDC00165>
5.88941028970075

$$$$

  SciTegic01161211262D

 40 43  0  0  0  0            999 V2000
    2.5675   -0.2315    0.0000 C   0  0
    3.3504   -0.4841    0.0000 N   0  0
    2.5675    0.5892    0.0000 C   0  0
    3.8302    0.1725    0.0000 N   0  0
    1.8562   -0.6482    0.0000 N   0  0
    1.8562    1.0059    0.0000 C   0  0
    3.6113   -1.2669    0.0000 C   0  0
    3.3504    0.8544    0.0000 C   0  0
    1.1407    0.5892    0.0000 N   0  0
    1.1407   -0.2315    0.0000 C   0  0
    4.4195   -1.4395    0.0000 C   0  0
    3.0600   -1.8857    0.0000 C   0  0
   -5.2991    0.9975    0.0000 C   0  0
    4.6720   -2.2140    0.0000 C   0  0
    3.3083   -2.6643    0.0000 C   0  0
   -3.1525    0.5892    0.0000 C   0  0
    1.8562    1.8309    0.0000 O   0  0
    4.1207   -2.8411    0.0000 C   0  0
   -4.5794    0.5892    0.0000 N   0  0
   -2.4328    0.9975    0.0000 N   0  0
   -6.0189    0.5808    0.0000 O   0  0
   -5.2991    1.8267    0.0000 O   0  0
    0.4209   -0.6482    0.0000 C   0  0
   -3.1525   -0.2399    0.0000 O   0  0
   -6.7218    0.9933    0.0000 C   0  0
    4.9624   -0.8250    0.0000 Cl  0  0
    2.2519   -1.7089    0.0000 Cl  0  0
   -3.8639    0.9975    0.0000 C   0  0
   -1.7257    0.5892    0.0000 C   0  0
   -0.2988   -0.2315    0.0000 C   0  0
    4.3816   -3.6282    0.0000 Cl  0  0
    3.6113    1.6289    0.0000 C   0  0
   -1.7257   -0.2399    0.0000 C   0  0
   -0.9975    0.9975    0.0000 C   0  0
   -0.2862    0.5892    0.0000 C   0  0
   -0.9975   -0.6482    0.0000 C   0  0
   -6.7218    1.8183    0.0000 C   0  0
   -7.4289    0.5808    0.0000 C   0  0
   -6.1410    1.5784    0.0000 C   0  0
    4.4237    1.8014    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  1  1  0
  6  3  1  0
  7  2  1  0
  8  3  1  0
  9 10  1  0
 10  5  2  0
 11  7  2  0
 12  7  1  0
 13 19  1  0
 14 11  1  0
 15 12  2  0
 16 20  1  0
 17  6  2  0
 18 15  1  0
 19 28  1  0
 20 29  1  0
 21 13  1  0
 22 13  2  0
 23 10  1  0
 24 16  2  0
 25 21  1  0
 26 11  1  0
 27 12  1  0
 28 16  1  0
 29 33  2  0
 30 23  1  0
 31 18  1  0
 32  8  1  0
 33 36  1  0
 34 35  2  0
 35 30  1  0
 36 30  2  0
 37 25  1  0
 38 25  1  0
 39 25  1  0
 40 32  1  0
  4  8  2  0
  6  9  1  0
 14 18  2  0
 34 29  1  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
5.76955107862173

$$$$

          11280715462D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.5167   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8042   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    0.0083    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3750   -4.5500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3667   -1.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3750   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -2.0625    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6667   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3750   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  7  2  0     0  0
  9 13  2  0     0  0
 10 12  1  0     0  0
 11  4  1  0     0  0
 12 17  2  0     0  0
 13  5  1  0     0  0
 14  2  1  0     0  0
 15  6  2  0     0  0
 16 24  1  0     0  0
 17 21  1  0     0  0
 18 20  2  0     0  0
 19 11  1  0     0  0
 20 19  1  0     0  0
 21 19  2  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
  4  9  1  0     0  0
  8  6  1  0     0  0
 29 28  1  0     0  0
 12 18  1  0     0  0
 16 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.55284196865778

><pIC50 value against TTDC00165>
8

$$$$

          11280715162D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -0.0250   -1.8750    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2292   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9792    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -1.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5250   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    1.0333    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8333   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667    0.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3500   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5917    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.8917    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8792   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3 11  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 19  1  0     0  0
 12  5  2  0     0  0
 13  1  1  0     0  0
 14 20  1  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 12  1  0     0  0
 19 23  1  0     0  0
 20  8  2  0     0  0
 21 15  2  0     0  0
 22 12  1  0     0  0
 23 17  2  0     0  0
 24 16  1  0     0  0
 25 21  1  0     0  0
 26 21  1  0     0  0
 24 19  2  0     0  0
 14  4  2  0     0  0
 25 18  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.22184874961636

><pIC50 value against TTDC00165>
5.56863623584101

$$$$

          11280715322D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    2.6792   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -4.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3750   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6625   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5125    0.3083    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6625   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0583   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -0.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1250   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333    1.7208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3542   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7000    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8458    0.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8875   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0500   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11 19  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14 20  1  0     0  0
 15  6  1  0     0  0
 16 10  2  0     0  0
 17  3  2  0     0  0
 18 25  1  0     0  0
 19 26  1  0     0  0
 20 13  1  0     0  0
 21 13  2  0     0  0
 22 10  1  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27  7  2  0     0  0
 28 29  1  0     0  0
 29 24  2  0     0  0
 30 23  1  0     0  0
 31  9  1  0     0  0
 32 28  1  0     0  0
 33 27  1  0     0  0
 34 32  1  0     0  0
  4  8  1  0     0  0
  5  7  1  0     0  0
 30 28  2  0     0  0
 31 33  2  0     0  0
 18 11  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.15490195998574

><pIC50 value against TTDC00165>
7.58502665202918

$$$$

  CDK    9/16/09,10:4

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.5730  -11.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5718  -12.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2865  -12.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2847  -10.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000  -11.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0034  -12.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7226  -12.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4429  -12.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4395  -11.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7158  -10.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1527  -10.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7249  -13.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112  -10.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4233   -9.7323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1401  -10.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522   -9.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5686  -10.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2803   -9.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2762   -8.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5545   -8.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8458   -8.9032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9967  -10.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9870   -8.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7430   -8.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2907   -8.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8733   -7.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677   -7.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584  -10.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1412  -10.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702  -10.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489  -11.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
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 18 19  2  0  0  0  0 
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 19 20  1  0  0  0  0 
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 20 21  2  0  0  0  0 
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  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 11  2  0  0  0  0 
  7 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 23  2  0  0  0  0 
 19 23  1  0  0  0  0 
 10 13  2  0  0  0  0 
  1 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  1  0  0  0  0 
  1  2  2  0  0  0  0 
 28 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.72124639904717

><pIC50 value against TTDC00165>
7.69897000433602

$$$$

          11280715062D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    3.6667   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -3.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2625   -4.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9500   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -0.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
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    5.4417   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  7  2  0     0  0
  9 16  2  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  4  1  0     0  0
 13 10  2  0     0  0
 14 13  1  0     0  0
 15  6  2  0     0  0
 16 15  1  0     0  0
 17  5  1  0     0  0
 18 11  1  0     0  0
 19 18  2  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
 22 20  2  0     0  0
 23 22  1  0     0  0
  3  4  2  0     0  0
  8  9  1  0     0  0
 12 14  2  0     0  0
 21 23  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.44369749923271

><pIC50 value against TTDC00165>
5.44369749923271

$$$$

          05270816392D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   22.2694  -23.1883    0.0000 N   0  0  3  0  0  0           0  0  0
   18.7155  -20.3718    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7143  -21.2018    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4292  -21.6159    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1507  -21.2013    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1475  -20.3678    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4273  -19.9579    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8620  -19.9506    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5805  -20.3608    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5846  -21.1881    0.0000 O   0  0  0  0  0  0           0  0  0
   22.2951  -19.9434    0.0000 N   0  0  0  0  0  0           0  0  0
   23.0137  -20.3536    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3197  -20.6225    0.0000 N   0  0  0  0  0  0           0  0  0
   23.7629  -20.0105    0.0000 N   0  0  0  0  0  0           0  0  0
   23.9095  -21.3411    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1025  -21.1738    0.0000 C   0  0  0  0  0  0           0  0  0
   22.5560  -21.7883    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8153  -22.5704    0.0000 C   0  0  0  0  0  0           0  0  0
   23.6262  -22.7344    0.0000 C   0  0  0  0  0  0           0  0  0
   24.1692  -22.1187    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4519  -23.1135    0.0000 C   0  0  0  0  0  0           0  0  0
   21.1235  -23.8699    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7416  -24.4160    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4517  -23.9969    0.0000 S   0  0  3  0  0  0           0  0  0
   22.4449  -24.8213    0.0000 O   0  0  0  0  0  0           0  0  0
   23.2769  -23.9939    0.0000 O   0  0  0  0  0  0           0  0  0
   17.9971  -21.6145    0.0000 Cl  0  0  0  0  0  0           0  0  0
 15 13  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
  2  3  2  0     0  0
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 15 16  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 18  1  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
  9 11  1  0     0  0
  3  4  1  0     0  0
 11 12  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24  1  1  0     0  0
 12 16  1  0     0  0
 24 25  2  0     0  0
  6  7  2  0     0  0
 24 26  2  0     0  0
  7  2  1  0     0  0
  3 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
5.69897000433602

$$$$

          11280715332D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    5.9917   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.7250   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.0125   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.6417   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4625   -3.1667    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0125   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
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    5.7625   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2917   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.0125   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  6  2  0     0  0
 11  7  1  0     0  0
 12 11  2  0     0  0
 13  7  2  0     0  0
 14 13  1  0     0  0
 15 10  1  0     0  0
 16 15  1  0     0  0
 17  3  2  0     0  0
 18 16  2  0     0  0
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 20 12  1  0     0  0
 21  8  2  0     0  0
 22 10  1  0     0  0
 23 21  1  0     0  0
  5  9  1  0     0  0
  6  8  1  0     0  0
 12 14  1  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.88605664769316

><pIC50 value against TTDC00165>
7.24412514432751

$$$$

  SciTegic01161211222D

 23 25  0  0  0  0            999 V2000
   -0.3210    0.3085    0.0000 C   0  0
    0.4544    0.0625    0.0000 N   0  0
   -0.3210    1.1381    0.0000 C   0  0
    0.9422    0.7212    0.0000 N   0  0
   -1.0339    1.5466    0.0000 C   0  0
    0.7171   -0.7254    0.0000 C   0  0
   -1.0339   -0.0917    0.0000 N   0  0
    0.4544    1.3882    0.0000 C   0  0
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    1.5175   -0.8922    0.0000 C   0  0
    0.1668   -1.3382    0.0000 C   0  0
    0.4169   -2.1178    0.0000 C   0  0
    1.7801   -1.6759    0.0000 C   0  0
   -1.0339    2.3763    0.0000 O   0  0
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   -2.4721   -0.0917    0.0000 C   0  0
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   -0.6461   -1.1631    0.0000 Cl  0  0
   -3.1850    0.3085    0.0000 C   0  0
    1.4800   -3.0808    0.0000 Cl  0  0
    0.7171    2.1762    0.0000 C   0  0
    1.5300    2.3471    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  3  1  0
  6  2  1  0
  7  1  1  0
  8  3  1  0
  9 10  1  0
 10  7  2  0
 11  6  2  0
 12  6  1  0
 13 12  2  0
 14 11  1  0
 15  5  2  0
 16 13  1  0
 17 10  1  0
 18 11  1  0
 19 12  1  0
 20 17  2  0
 21 16  1  0
 22  8  1  0
 23 22  1  0
  4  8  2  0
  5  9  1  0
 14 16  2  0
M  END

><pIC50 value against TTDC00088>
6.50863830616573

><pIC50 value against TTDC00165>
5.53760200210104

$$$$

          11280715452D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    1.9375   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6667   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.6250    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
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   -4.3333    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
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   -5.0625    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
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   -4.3458    2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7708    0.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9542    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7708    2.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917    0.5750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7625   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
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  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12 14  1  0     0  0
 13 12  1  0     0  0
 14 18  1  0     0  0
 15  6  1  0     0  0
 16 13  1  0     0  0
 17 16  2  0     0  0
 18 10  1  0     0  0
 19  3  2  0     0  0
 20 24  2  0     0  0
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 22 12  2  0     0  0
 23 13  2  0     0  0
 24 23  1  0     0  0
 25 15  2  0     0  0
 26 15  1  0     0  0
 27  7  2  0     0  0
 28 30  1  0     0  0
 29 17  1  0     0  0
 30 26  2  0     0  0
 31 25  1  0     0  0
 32  9  1  0     0  0
 33 20  1  0     0  0
 34 28  1  0     0  0
 35 27  1  0     0  0
 36 34  1  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 31 28  2  0     0  0
 35 32  2  0     0  0
 17 20  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
8.30102999566398

$$$$

  Mrv0541 04051115152D          

 30 33  0  0  0  0            999 V2000
    1.5221    0.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    0.4360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5221    1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763    0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914    1.5160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4138   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    1.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    0.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -0.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638   -2.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    0.8485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    1.6735    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6656   -0.8015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3658   -1.5968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369   -2.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
 11 10  1  0  0  0  0
 25 10  2  0  0  0  0
 29 10  1  0  0  0  0
 30 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  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 26  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 28  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
6.2518119729938

><pIC50 value against TTDC00165>
5.87289520163519

$$$$

  SciTegic01161211222D

 27 29  0  0  0  0            999 V2000
    5.4234    1.1922    0.0000 C   0  0
    5.6366    1.9902    0.0000 C   0  0
    5.0527    2.5717    0.0000 C   0  0
    4.2555    2.3565    0.0000 C   0  0
    4.0455    1.5545    0.0000 C   0  0
    4.6308    0.9764    0.0000 C   0  0
    6.0082    0.6102    0.0000 C   0  0
    5.7966   -0.1872    0.0000 N   0  0
    5.0280   -0.4845    0.0000 N   0  0
    5.0731   -1.3083    0.0000 C   0  0
    5.8705   -1.5199    0.0000 N   0  0
    6.3182   -0.8269    0.0000 C   0  0
    4.4333   -1.8290    0.0000 N   0  0
    3.6623   -1.5353    0.0000 C   0  0
    3.5340   -0.7212    0.0000 C   0  0
    2.7640   -0.4273    0.0000 C   0  0
    2.1231   -0.9483    0.0000 C   0  0
    2.2574   -1.7666    0.0000 C   0  0
    3.0275   -2.0566    0.0000 C   0  0
    1.3518   -0.6555    0.0000 S   0  0
    2.0625   -0.2375    0.0000 O   0  0
    0.6333   -1.0625    0.0000 N   0  0
    0.5500   -0.4375    0.0000 O   0  0
    6.8046    0.8257    0.0000 O   0  0
    7.1420   -0.7814    0.0000 N   0  0
    6.4332    2.2048    0.0000 F   0  0
    4.4214    0.1784    0.0000 F   0  0
 10 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 11 12  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  9 10  2  0
 17 20  1  0
  4  5  1  0
 20 21  2  0
  2  3  1  0
 20 22  1  0
  5  6  2  0
 20 23  2  0
  8  9  1  0
  7 24  2  0
 10 11  1  0
 12 25  1  0
 12  8  1  0
  2 26  1  0
  6  1  1  0
  6 27  1  0
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00165>
6.95860731484177

$$$$

          11280715302D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
    0.3875   -2.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0542   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2292   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -2.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0917   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6167   -1.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8042   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6292   -0.8792    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7500   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8125   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2042   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7 14  1  0     0  0
  8  6  1  0     0  0
  9  6  2  0     0  0
 10  3  1  0     0  0
 11  8  2  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 17  1  0     0  0
 16  2  2  0     0  0
 17 11  1  0     0  0
 18  7  2  0     0  0
 19  1  1  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22 10  2  0     0  0
 23 19  1  0     0  0
 24 15  1  0     0  0
 25 15  1  0     0  0
 26 20  2  0     0  0
 27 25  1  0     0  0
 28 24  1  0     0  0
 23 21  1  0     0  0
  3  4  2  0     0  0
 22 26  1  0     0  0
 13 11  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.1249387366083

><pIC50 value against TTDC00165>
6.32790214206428

$$$$

          11280715252D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
    4.0167   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -2.6500    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7250   -3.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2542   -3.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0125   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6625   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -1.8542    0.0000 S   0  0  0  0  0  0           0  0  0
    2.6875   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  7  2  0     0  0
  7 15  1  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  8  1  0     0  0
 13  5  1  0     0  0
 14 11  2  0     0  0
 15 13  1  0     0  0
 16 11  1  0     0  0
 17 12  1  0     0  0
  5  9  2  0     0  0
 12 10  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.04575749056067

><pIC50 value against TTDC00165>
5.28735029837279

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    0.9542    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417    3.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1042    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750    3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    3.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9083   -1.0417    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3333   -1.0417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6125   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167    1.4458    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1833   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3333   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  2  2  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  4  2  0     0  0
 11  8  2  0     0  0
 12  7  1  0     0  0
 13  9  2  0     0  0
 14 18  1  0     0  0
 15 21  1  0     0  0
 16 17  1  0     0  0
 17 15  1  0     0  0
 18 26  2  0     0  0
 19 10  1  0     0  0
 20  8  1  0     0  0
 21 14  1  0     0  0
 22 19  2  0     0  0
 23 12  1  0     0  0
 24 12  2  0     0  0
 25 23  2  0     0  0
 26 24  1  0     0  0
 27 15  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30 19  1  0     0  0
 13  6  1  0     0  0
 18 25  1  0     0  0
 11 22  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.69897000433602

><pIC50 value against TTDC00165>
6.15490195998574

$$$$

          11280715442D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    1.7667   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5000   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2208   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0750    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625    0.9708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2167   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458    0.5583    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7875    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375    1.8083    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0708   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9750   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7958    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2208    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9333    2.1958    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5083    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2208    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250    0.5958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9333   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 14  6  1  0     0  0
 15 10  1  0     0  0
 16  3  2  0     0  0
 17 12  1  0     0  0
 18 10  2  0     0  0
 19 12  2  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24  7  2  0     0  0
 25 29  1  0     0  0
 26 31  1  0     0  0
 27 25  1  0     0  0
 28 22  1  0     0  0
 29 23  2  0     0  0
 30 20  1  0     0  0
 31 21  2  0     0  0
 32  9  1  0     0  0
 33 26  1  0     0  0
 34 24  1  0     0  0
 35 33  1  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 30 26  2  0     0  0
 34 32  2  0     0  0
 28 25  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
8

$$$$

          11280715332D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    2.1292   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -3.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8292   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1167   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -0.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6000    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -0.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6000    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3125   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333    0.0958    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1167   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5958   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 12  6  1  0     0  0
 13  3  2  0     0  0
 14 11  2  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17 12  2  0     0  0
 18 15  1  0     0  0
 19  7  2  0     0  0
 20 22  2  0     0  0
 21 16  2  0     0  0
 22 17  1  0     0  0
 23  9  1  0     0  0
 24 20  1  0     0  0
 25 19  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
 28 24  1  0     0  0
  4  8  1  0     0  0
  5  7  1  0     0  0
 21 20  1  0     0  0
 23 25  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.35654732351381

><pIC50 value against TTDC00165>
6.04575749056067

$$$$

          11280715332D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    6.4542   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -5.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1917   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -5.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1917   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7625   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8875   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1542   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4792   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  6  2  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12 11  1  0     0  0
 13  4  2  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16 12  2  0     0  0
 17 14  1  0     0  0
 18 15  1  0     0  0
 19 12  1  0     0  0
 20  8  2  0     0  0
 21  9  1  0     0  0
 22 20  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
 17 18  2  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.06550154875643

><pIC50 value against TTDC00165>
6.07572071393812

$$$$

  SciTegic07111213592D

 25 27  0  0  0  0            999 V2000
   11.6667   -4.0917    0.0000 C   0  0
   11.6667   -4.9167    0.0000 C   0  0
   12.3787   -5.3250    0.0000 C   0  0
   13.0907   -4.9167    0.0000 N   0  0
   13.0907   -4.0917    0.0000 C   0  0
   12.3787   -3.6750    0.0000 C   0  0
   10.9542   -3.6833    0.0000 C   0  0
   10.2417   -4.0958    0.0000 N   0  0
    9.5292   -3.6875    0.0000 C   0  0
    9.4407   -2.8710    0.0000 N   0  0
    8.6369   -2.7029    0.0000 C   0  0
    8.2286   -3.4154    0.0000 C   0  0
    8.7800   -4.0239    0.0000 S   0  0
    7.4042   -3.4125    0.0000 S   0  0
    6.9917   -4.1250    0.0000 C   0  0
    6.1708   -4.1250    0.0000 C   0  0
    5.6892   -3.4599    0.0000 O   0  0
    4.9076   -3.7137    0.0000 C   0  0
    4.9089   -4.5357    0.0000 C   0  0
    5.6913   -4.7871    0.0000 N   0  0
    4.2399   -3.2292    0.0000 C   0  0
    4.2333   -2.4042    0.0000 C   0  0
    4.9500   -2.8125    0.0000 C   0  0
    3.5208   -3.6375    0.0000 C   0  0
   10.9524   -2.8583    0.0000 O   0  0
 11 12  2  0
 13  9  1  0
 12 14  1  0
  1  7  1  0
 14 15  1  0
  1  2  1  0
 15 16  1  0
 17 18  1  0
  7  8  1  0
  1  6  1  0
  8  9  1  0
 12 13  1  0
 16 17  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
  2  3  1  0
 18 21  1  0
 10 11  1  0
 21 22  1  0
  3  4  1  0
 21 23  1  0
  4  5  1  0
 21 24  1  0
  5  6  1  0
  7 25  2  0
  9 10  2  0
M  END

><pIC50 value against TTDC00088>
7.42021640338319

><pIC50 value against TTDC00165>
6.03385826726097

$$$$

          11280715062D 1   1.00000     0.00000     0

 38 44  0     1  0            999 V2000
   -0.8125   -1.4917    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2958   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    1.8625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5375   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    0.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9917    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2250    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    1.7208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4833    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -3.6667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1625   -3.8792    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1750   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -4.3000    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0042    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7250   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7625   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  2  0     0  0
  5 11  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  8  2  0     0  0
 11 12  2  0     0  0
 12  2  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16  8  1  0     0  0
 17 20  1  0     0  0
 18 12  1  0     0  0
 19 10  1  0     0  0
 20 23  1  0     0  0
 21  7  2  0     0  0
 22  6  2  0     0  0
 23 18  2  0     0  0
 24  1  1  0     0  0
 25 16  2  0     0  0
 26 25  1  0     0  0
 27 29  1  0     0  0
 28 27  1  6     0  0
 29 24  1  0     0  0
 30 34  1  0     0  0
 31 14  1  0     0  0
 32 28  1  0     0  0
 33 28  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
 36 25  1  0     0  0
 30 37  1  1     0  0
 38 36  1  0     0  0
  4 10  1  0     0  0
 19 26  2  0     0  0
  3  5  2  0     0  0
 13 20  2  0     0  0
  7  9  1  0     0  0
 35 30  1  0     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.04479346245806

><pIC50 value against TTDC00165>
7.63827216398241

$$$$

          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 TTDC00088>
6.27572413039921

><pIC50 value against TTDC00165>
6.85387196432176

$$$$

  SciTegic01181116592D

 21 23  0  0  0  0            999 V2000
   11.7402  -17.8375    0.0000 N   0  0
   11.7391  -18.6648    0.0000 C   0  0
   12.4539  -19.0777    0.0000 N   0  0
   13.1703  -18.6644    0.0000 C   0  0
   13.1675  -17.8338    0.0000 C   0  0
   12.4521  -17.4247    0.0000 C   0  0
   11.0243  -19.0768    0.0000 N   0  0
   13.8855  -19.0757    0.0000 C   0  0
   13.9690  -19.8941    0.0000 C   0  0
   14.7762  -20.0644    0.0000 N   0  0
   15.1876  -19.3492    0.0000 N   0  0
   14.6345  -18.7371    0.0000 C   0  0
   11.0236  -19.9018    0.0000 C   0  0
   13.3555  -20.4457    0.0000 C   0  0
   10.3032  -20.3111    0.0000 N   0  0
   10.3006  -21.1325    0.0000 C   0  0
   11.0129  -21.5494    0.0000 C   0  0
   11.7295  -21.1387    0.0000 C   0  0
   11.7338  -20.3111    0.0000 C   0  0
   12.5710  -20.1902    0.0000 C   0  0
   13.5264  -21.2528    0.0000 C   0  0
  5  6  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
  6  1  1  0
  7 13  1  0
  1  2  2  0
  9 14  1  0
 13 15  1  0
  2  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
 13 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  4  5  1  0
 14 20  1  0
  2  3  1  0
 14 21  1  0
M  END

><pIC50 value against TTDC00088>
6.17263072694618

><pIC50 value against TTDC00165>
6.71444269099223

$$$$

  SciTegic01161211253D

 18 20  0  0  0  0            999 V2000
   14.5784   -8.6163    0.0000 C   0  0
   14.5772   -9.4432    0.0000 C   0  0
   15.2916   -9.8558    0.0000 C   0  0
   15.2898   -8.2037    0.0000 C   0  0
   16.0049   -8.6127    0.0000 C   0  0
   16.0057   -9.4390    0.0000 C   0  0
   16.7206   -9.8498    0.0000 N   0  0
   16.7149   -8.1987    0.0000 C   0  0
   17.4304   -8.6057    0.0000 C   0  0
   17.4381   -9.4321    0.0000 C   0  0
   18.2265   -9.6803    0.0000 N   0  0
   18.7061   -9.0071    0.0000 N   0  0
   18.2141   -8.3430    0.0000 C   0  0
   18.4616   -7.5565    0.0000 C   0  0
   16.7106   -7.3741    0.0000 O   0  0
   17.4224   -6.9580    0.0000 C   0  0
   13.8642   -8.2042    0.0000 O   0  0
   13.1502   -8.6166    0.0000 C   0  0
  8  5  1  0
  9 10  1  0
  5  4  2  0
  4  1  1  0
  2  3  1  0
  5  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  3  6  2  0
 13 14  1  0
  6  7  1  0
  8 15  1  0
  7 10  2  0
 15 16  1  0
  1  2  2  0
  1 17  1  0
  9  8  2  0
 17 18  1  0
M  END

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00165>
5.04575749056067

$$$$

          11280714572D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    2.9292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3417    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917    0.3083    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6542   -1.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -2.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8250    1.7583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2250   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  8  2  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9 14  1  0     0  0
 10  7  1  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14 12  2  0     0  0
 15 19  2  0     0  0
 16  4  1  0     0  0
 17 13  1  0     0  0
 18 13  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21 15  1  0     0  0
  3  2  2  0     0  0
  9  7  2  0     0  0
 20 15  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.52287874528034

><pIC50 value against TTDC00165>
6.49485002168009

$$$$

          11280715322D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    2.6000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3250   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6125   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13  3  2  0     0  0
 14 12  2  0     0  0
 15 11  2  0     0  0
 16 11  1  0     0  0
 17  7  2  0     0  0
 18 16  2  0     0  0
 19 15  1  0     0  0
 20 18  1  0     0  0
 21  9  1  0     0  0
 22 17  1  0     0  0
 23 12  1  0     0  0
 24 20  1  0     0  0
  8  4  1  0     0  0
  7  5  1  0     0  0
 22 21  2  0     0  0
 20 19  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.79588001734407

><pIC50 value against TTDC00165>
6.30980391997149

$$$$

          11280715332D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    1.3667   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -7.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0625   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -6.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -7.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6500   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6500   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3708   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3708   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5750   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -4.9125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6500   -7.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.3625   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3625   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 12  6  1  0     0  0
 13  3  2  0     0  0
 14 11  2  0     0  0
 15 12  2  0     0  0
 16 12  1  0     0  0
 17 11  1  0     0  0
 18  7  2  0     0  0
 19 21  1  0     0  0
 20 15  1  0     0  0
 21 16  2  0     0  0
 22  9  1  0     0  0
 23 19  1  0     0  0
 24 18  1  0     0  0
 25 23  1  0     0  0
  4  8  1  0     0  0
  5  7  1  0     0  0
 20 19  2  0     0  0
 22 24  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.15490195998574

><pIC50 value against TTDC00165>
7.18045606445813

$$$$

  Mrv0541 04051115152D          

 30 32  0  0  0  0            999 V2000
    0.2879   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266   -0.7681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    0.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    0.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556    1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556    2.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    2.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    2.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    3.7694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    4.5944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    5.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2879   -2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -2.4905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -3.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246   -3.2751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796   -2.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114   -1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853   -3.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661    3.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161    3.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 20  1  0  0  0  0
  3  2  2  0  0  0  0
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  3  7  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 29 14  2  0  0  0  0
 30 14  2  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
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 20 24  2  0  0  0  0
 22 21  1  0  0  0  0
 25 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 24 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
9

><pIC50 value against TTDC00165>
6.69897000433602

$$$$

  Mrv0541 04051115152D          

 23 26  0  0  0  0            999 V2000
    0.8303    0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    0.7411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0698    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929    2.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649    1.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732    1.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -0.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    2.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    1.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -1.6111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125   -0.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -1.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  2  0  0  0  0
 12  5  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
 11  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 20  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
7.10790539730952

><pIC50 value against TTDC00165>
8.69897000433602

$$$$

  SciTegic01161211243D

 29 31  0  0  0  0            999 V2000
   18.3456   -5.9183    0.0000 C   0  0
   18.8162   -6.5959    0.0000 N   0  0
   18.8447   -5.2615    0.0000 C   0  0
   19.6237   -5.5330    0.0000 N   0  0
   19.6058   -6.3565    0.0000 C   0  0
   20.3089   -6.7819    0.0000 C   0  0
   20.3406   -5.1365    0.0000 C   0  0
   18.4250   -4.5417    0.0000 C   0  0
   18.8415   -3.8188    0.0000 C   0  0
   18.4225   -3.0995    0.0000 C   0  0
   17.5884   -3.1026    0.0000 N   0  0
   17.1751   -3.8310    0.0000 C   0  0
   17.5965   -4.5473    0.0000 N   0  0
   16.3501   -3.8374    0.0000 N   0  0
   15.9432   -4.5550    0.0000 C   0  0
   15.1180   -4.5572    0.0000 C   0  0
   14.7111   -5.2740    0.0000 C   0  0
   15.1292   -5.9862    0.0000 C   0  0
   15.9585   -5.9771    0.0000 C   0  0
   16.3616   -5.2597    0.0000 C   0  0
   14.7233   -6.7044    0.0000 S   0  0
   14.3042   -7.4167    0.0000 C   0  0
   15.4379   -7.1166    0.0000 O   0  0
   14.0093   -6.2910    0.0000 O   0  0
   21.0473   -5.5621    0.0000 C   0  0
   20.3558   -4.3116    0.0000 C   0  0
   13.4792   -7.4099    0.0000 C   0  0
   13.0608   -8.1209    0.0000 O   0  0
   12.2358   -8.1141    0.0000 C   0  0
 12 14  1  0
  7  4  1  0
 14 15  1  0
  3  1  2  0
 15 16  2  0
  3  8  1  0
 16 17  1  0
  1  2  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 18 21  1  0
  4  5  1  0
 21 22  1  0
 10 11  2  0
 21 23  2  0
  2  5  2  0
 21 24  2  0
 11 12  1  0
  7 25  1  0
  5  6  1  0
  7 26  1  0
 12 13  2  0
 22 27  1  0
 13  8  1  0
 27 28  1  0
  4  3  1  0
 28 29  1  0
M  END

><pIC50 value against TTDC00088>
7.85387196432176

><pIC50 value against TTDC00165>
6.30980391997149

$$$$

  SciTegic          2D

 25 28  0  0  0  0            999 V2000
    1.2652   -7.9124    0.0000 C   0  0
    0.7132   -7.2993    0.0000 C   0  0
   -0.0938   -7.4708    0.0000 C   0  0
    0.9681   -6.5147    0.0000 C   0  0
    0.4161   -5.9016    0.0000 C   0  0
    0.6710   -5.1170    0.0000 C   0  0
    1.4780   -4.9454    0.0000 C   0  0
    1.7329   -4.1608    0.0000 N   0  0
    1.1809   -3.5477    0.0000 C   0  0
    0.3739   -3.7192    0.0000 N   0  0
   -0.1781   -3.1062    0.0000 C   0  0
    0.0768   -2.3215    0.0000 C   0  0
    0.8838   -2.1500    0.0000 C   0  0
    1.4358   -2.7631    0.0000 N   0  0
    1.1387   -1.3654    0.0000 C   0  0
    0.6538   -0.6979    0.0000 C   0  0
    1.1387   -0.0305    0.0000 N   0  0
    1.9233   -0.2854    0.0000 N   0  0
    2.6378    0.1271    0.0000 N   0  0
    3.3523   -0.2854    0.0000 C   0  0
    3.3523   -1.1104    0.0000 C   0  0
    2.6378   -1.5229    0.0000 C   0  0
    1.9233   -1.1104    0.0000 C   0  0
    2.0300   -5.5585    0.0000 C   0  0
    1.7751   -6.3432    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 15 23  2  0
 18 23  1  0
  7 24  1  0
 24 25  2  0
  4 25  1  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
5.70114692359029

$$$$

          11280715062D 1   1.00000     0.00000     0

 35 41  0     1  0            999 V2000
    0.5042    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    3.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0750   -0.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7792    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6500    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    2.0208    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5708   -2.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8792    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042    3.1083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5958    2.9333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4208   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -3.0042    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.2083   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2875   -2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0708    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8375   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 23  1  0     0  0
 16 14  1  0     0  0
 17 19  1  0     0  0
 18 10  1  0     0  0
 19 13  2  0     0  0
 20  6  2  0     0  0
 21  5  2  0     0  0
 22 12  1  0     0  0
 23 26  1  0     0  0
 24 18  2  0     0  0
 25 15  1  0     0  0
 26 22  1  0     0  0
 27 11  1  0     0  0
 28 15  1  0     0  0
 29 14  1  0     0  0
 30 34  1  0     0  0
 31 27  2  0     0  0
 32 28  1  0     0  0
 33 31  1  0     0  0
 25 34  1  1     0  0
 35 25  1  0     0  0
  6  7  1  0     0  0
 12  8  1  0     0  0
  9 10  2  0     0  0
 33 22  2  0     0  0
 24 19  1  0     0  0
 17 16  2  0     0  0
 35 32  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.16430942850758

><pIC50 value against TTDC00165>
7.63827216398241

$$$$

          11280715542D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   12.4292  -12.3705    0.0000 C   0  0  3  0  0  0           0  0  0
   11.7148  -11.9507    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0023  -12.3591    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9973  -13.1843    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7112  -13.5996    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4301  -13.1895    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2810  -13.5936    0.0000 S   0  0  3  0  0  0           0  0  0
    9.5634  -13.9978    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6881  -14.3112    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8728  -12.8767    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1420  -11.9553    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8580  -12.3651    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8578  -13.1918    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5728  -13.6016    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2867  -13.1863    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2810  -12.3572    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5652  -11.9512    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9923  -11.9395    0.0000 N   0  0  0  0  0  0           0  0  0
   16.0032  -13.5952    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0074  -14.4201    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7156  -13.1790    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2929  -14.8341    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2968  -15.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0138  -16.0679    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7285  -15.6474    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7211  -14.8246    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4321  -14.4060    0.0000 O   0  0  0  0  0  0           0  0  0
   18.1499  -14.8124    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5842  -16.0740    0.0000 Cl  0  0  0  0  0  0           0  0  0
  4  7  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  1  6  1  0     0  0
 16 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
  7 10  2  0     0  0
 19 21  2  0     0  0
  3  4  1  0     0  0
 20 22  2  0     0  0
  1 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 26 20  1  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
  1  2  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 23 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.34582345812204

><pIC50 value against TTDC00165>
7.44369749923271

$$$$

          11280715062D 1   1.00000     0.00000     0

 30 35  0     0  0            999 V2000
    1.6500    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2167   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9292    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625    1.7083    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0292    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500    2.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5542    2.6333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2750   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -2.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9250    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9625   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 13  2  0     0  0
 19  6  2  0     0  0
 20  5  2  0     0  0
 21 12  1  0     0  0
 22 17  2  0     0  0
 23 11  1  0     0  0
 24 14  1  0     0  0
 25 29  1  0     0  0
 26 23  2  0     0  0
 27 26  1  0     0  0
 28 21  1  0     0  0
 29 30  1  0     0  0
 30 28  1  0     0  0
  6  7  1  0     0  0
 12  8  1  0     0  0
  9 10  2  0     0  0
 27 21  2  0     0  0
 18 22  1  0     0  0
 16 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.25336580106242

><pIC50 value against TTDC00165>
7.39794000867204

$$$$

          11280715322D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    2.1542   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -5.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8417   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1292   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -2.5375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7958   -1.8875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2958   -2.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5917   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1000   -0.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3542   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  6  1  0     0  0
 15  3  2  0     0  0
 16 10  2  0     0  0
 17 29  1  0     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 12  1  0     0  0
 21 12  1  0     0  0
 22  7  2  0     0  0
 23 24  1  0     0  0
 24 19  2  0     0  0
 25 18  1  0     0  0
 26  9  1  0     0  0
 27 23  1  0     0  0
 28 22  1  0     0  0
 29 21  1  0     0  0
 30 20  1  0     0  0
 31 27  1  0     0  0
  4  8  1  0     0  0
  5  7  1  0     0  0
 25 23  2  0     0  0
 26 28  2  0     0  0
 17 30  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.74472749489669

><pIC50 value against TTDC00165>
7.92081875395237

$$$$

          11280715462D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.5167   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -0.8167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8042   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    0.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3750   -4.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3667   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3750   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6667   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3750   -5.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  7  2  0     0  0
  9 13  2  0     0  0
 10 12  1  0     0  0
 11  4  1  0     0  0
 12 17  2  0     0  0
 13  5  1  0     0  0
 14  2  1  0     0  0
 15  6  2  0     0  0
 16 24  1  0     0  0
 17 21  1  0     0  0
 18 20  2  0     0  0
 19 11  1  0     0  0
 20 19  1  0     0  0
 21 19  2  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
  4  9  1  0     0  0
  8  6  1  0     0  0
 29 28  1  0     0  0
 12 18  1  0     0  0
 16 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.61978875828839

><pIC50 value against TTDC00165>
8.22184874961636

$$$$

  SciTegic01161211232D

 28 31  0  0  0  0            999 V2000
    0.3925    0.1712    0.0000 C   0  0
    1.1816   -0.0877    0.0000 N   0  0
    0.3925    0.9979    0.0000 C   0  0
    1.6659    0.5762    0.0000 N   0  0
   -0.3215   -0.2422    0.0000 N   0  0
   -0.3215    1.4112    0.0000 C   0  0
    1.4405   -0.8685    0.0000 C   0  0
    1.1816    1.2484    0.0000 C   0  0
   -1.0354    0.9895    0.0000 N   0  0
   -1.0354    0.1712    0.0000 C   0  0
    2.2463   -1.0397    0.0000 C   0  0
    0.8810   -1.4823    0.0000 C   0  0
    1.1399   -2.2714    0.0000 C   0  0
    2.5052   -1.8205    0.0000 C   0  0
   -0.3215    2.2379    0.0000 O   0  0
    1.9457   -2.4426    0.0000 C   0  0
   -1.7494   -0.2422    0.0000 C   0  0
    2.7975   -0.4176    0.0000 Cl  0  0
    0.0794   -1.3069    0.0000 Cl  0  0
    2.2088   -3.2234    0.0000 Cl  0  0
    1.4405    2.0375    0.0000 C   0  0
   -2.4676    0.1712    0.0000 C   0  0
   -3.1774   -0.2505    0.0000 C   0  0
   -2.4634    0.9895    0.0000 C   0  0
    2.2463    2.2004    0.0000 C   0  0
   -3.1774    1.4029    0.0000 C   0  0
   -3.8913    0.1586    0.0000 C   0  0
   -3.8913    0.9895    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  1  1  0
  6  3  1  0
  7  2  1  0
  8  3  1  0
  9 10  1  0
 10  5  2  0
 11  7  2  0
 12  7  1  0
 13 12  2  0
 14 11  1  0
 15  6  2  0
 16 13  1  0
 17 10  1  0
 18 11  1  0
 19 12  1  0
 20 16  1  0
 21  8  1  0
 22 17  1  0
 23 22  2  0
 24 22  1  0
 25 21  1  0
 26 24  2  0
 27 23  1  0
 28 26  1  0
  4  8  2  0
  6  9  1  0
 14 16  2  0
 27 28  2  0
M  END

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00165>
5.52287874528034

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    0.9542    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417    1.7833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6750    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9083   -2.7542    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3333   -2.7542    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6125   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -0.2667    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1833   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6792   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11  8  2  0     0  0
 12 16  1  0     0  0
 13 18  1  0     0  0
 14 15  1  0     0  0
 15 13  1  0     0  0
 16 22  2  0     0  0
 17  9  1  0     0  0
 18 12  1  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21 19  2  0     0  0
 22 20  1  0     0  0
 23 13  1  0     0  0
 24  6  2  0     0  0
 25  9  2  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 24  1  0     0  0
 29 28  2  0     0  0
  5 11  1  0     0  0
 16 21  1  0     0  0
 25 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.15490195998574

><pIC50 value against TTDC00165>
6

$$$$

  SciTegic01161211222D

 31 34  0  0  0  0            999 V2000
    0.8375    0.0625    0.0000 C   0  0
    1.6250   -0.1917    0.0000 N   0  0
    0.8375    0.8875    0.0000 C   0  0
    2.1042    0.4708    0.0000 N   0  0
    0.1250   -0.3500    0.0000 N   0  0
    0.1250    1.3000    0.0000 C   0  0
    1.8792   -0.9750    0.0000 C   0  0
    1.6250    1.1375    0.0000 C   0  0
   -0.5833    0.8833    0.0000 N   0  0
   -0.5833    0.0625    0.0000 C   0  0
    2.6875   -1.1417    0.0000 C   0  0
    1.3250   -1.5875    0.0000 C   0  0
    1.5792   -2.3750    0.0000 C   0  0
    2.9417   -1.9250    0.0000 C   0  0
   -3.4375    0.0500    0.0000 C   0  0
    0.1250    2.1250    0.0000 O   0  0
    2.3792   -2.5417    0.0000 C   0  0
   -3.4458    0.8833    0.0000 C   0  0
   -2.7208   -0.3542    0.0000 C   0  0
   -1.3000   -0.3500    0.0000 C   0  0
   -2.0208    0.0625    0.0000 C   0  0
    3.2375   -0.5250    0.0000 Cl  0  0
    0.5250   -1.4125    0.0000 Cl  0  0
   -2.7208    1.2958    0.0000 C   0  0
   -2.0125    0.8833    0.0000 C   0  0
    2.6542   -3.3250    0.0000 Cl  0  0
    1.8792    1.9250    0.0000 C   0  0
   -4.1458   -0.3625    0.0000 O   0  0
   -4.1625    1.2958    0.0000 O   0  0
   -4.1625    2.1208    0.0000 C   0  0
    2.6875    2.0875    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  1  1  0
  6  3  1  0
  7  2  1  0
  8  3  1  0
  9 10  1  0
 10  5  2  0
 11  7  2  0
 12  7  1  0
 13 12  2  0
 14 11  1  0
 15 19  2  0
 16  6  2  0
 17 13  1  0
 18 24  2  0
 19 21  1  0
 20 10  1  0
 21 20  1  0
 22 11  1  0
 23 12  1  0
 24 25  1  0
 25 21  2  0
 26 17  1  0
 27  8  1  0
 28 15  1  0
 29 18  1  0
 30 29  1  0
 31 27  1  0
  4  8  2  0
  6  9  1  0
 14 17  2  0
 15 18  1  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
7.69897000433602

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    0.9542    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5250    0.1458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8125   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    1.7833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6750    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9083   -2.7542    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3333   -2.7542    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6125   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1125   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -1.5167    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  3  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 10  1  0     0  0
 13 11  2  0     0  0
 14 18  1  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 15  1  0     0  0
 18 23  1  0     0  0
 19 14  1  0     0  0
 20 12  2  0     0  0
 21 12  1  0     0  0
 22 20  1  0     0  0
 23 21  2  0     0  0
 24 15  1  0     0  0
 25  8  2  0     0  0
 26  7  2  0     0  0
 27 16  1  0     0  0
 28 16  1  0     0  0
 29 30  2  0     0  0
 30 26  1  0     0  0
 13  9  1  0     0  0
 22 18  2  0     0  0
 25 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.39794000867204

><pIC50 value against TTDC00165>
5.69897000433602

$$$$

          11280715452D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
    2.2792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0042   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -2.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2917   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5708    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7167   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9958    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7083    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333    1.7208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5708   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2833    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7208    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0000    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4208    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4333    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1375    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1417    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12 14  1  0     0  0
 13 12  1  0     0  0
 14 16  1  0     0  0
 15  6  1  0     0  0
 16 10  1  0     0  0
 17 13  1  0     0  0
 18  3  2  0     0  0
 19 17  2  0     0  0
 20 10  2  0     0  0
 21 12  2  0     0  0
 22 13  2  0     0  0
 23 24  2  0     0  0
 24 22  1  0     0  0
 25 15  2  0     0  0
 26 15  1  0     0  0
 27  7  2  0     0  0
 28 30  1  0     0  0
 29 25  1  0     0  0
 30 26  2  0     0  0
 31  9  1  0     0  0
 32 28  1  0     0  0
 33 27  1  0     0  0
 34 19  1  0     0  0
 35 23  1  0     0  0
 36 32  1  0     0  0
 37 34  2  0     0  0
 38 35  2  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 29 28  2  0     0  0
 33 31  2  0     0  0
 19 23  1  0     0  0
 37 38  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.52287874528034

><pIC50 value against TTDC00165>
8

$$$$

          11280715062D 1   1.00000     0.00000     0

 37 43  0     0  0            999 V2000
   -0.3625    2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    2.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
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 10  2  1  0     0  0
 11  4  1  0     0  0
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 13  9  1  0     0  0
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 21  6  2  0     0  0
 22  5  2  0     0  0
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 25 18  2  0     0  0
 26 17  2  0     0  0
 27 23  1  0     0  0
 28 31  1  0     0  0
 29 32  1  0     0  0
 30 27  1  0     0  0
 31 19  1  0     0  0
 32 19  1  0     0  0
 33 17  1  0     0  0
 34 11  1  0     0  0
 35 14  1  0     0  0
 36 34  2  0     0  0
 37 36  1  0     0  0
  6  7  1  0     0  0
 12  8  1  0     0  0
  9 10  2  0     0  0
 37 23  2  0     0  0
 20 25  1  0     0  0
 16 15  2  0     0  0
 28 24  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.09908693226233

><pIC50 value against TTDC00165>
8.30102999566398

$$$$

  Mrv0541 04051115152D          

 22 25  0  0  0  0            999 V2000
    0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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 13  7  1  0  0  0  0
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 10  9  2  0  0  0  0
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 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
5.46980030179692

><pIC50 value against TTDC00165>
5.96257350205938

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   11.6292   -6.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3500   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9167   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3500   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9167   -5.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0667   -6.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2042   -6.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6292   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0625   -5.0250    0.0000 Br  0  0  0  0  0  0           0  0  0
   10.2042   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2042   -9.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7750   -9.9792    0.0000 C   0  0  3  0  0  0           0  0  0
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   13.0667   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2042   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
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   13.0667   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
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 10  7  1  0     0  0
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 15  6  1  0     0  0
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 18 10  2  0     0  0
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 21 18  1  0     0  0
 22 12  1  0     0  0
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 25 15  2  0     0  0
 26 15  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  4  8  2  0     0  0
 21 16  2  0     0  0
 28 29  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.52287874528034

><pIC50 value against TTDC00165>
7

$$$$

          11280714582D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    7.2542   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -3.2292    0.0000 S   0  0  0  0  0  0           0  0  0
    8.0250   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1125   -2.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4917   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
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    5.9292   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5292   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.8292   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
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  7  3  1  0     0  0
  8  2  1  0     0  0
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 10  6  1  0     0  0
 11 17  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  8  1  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17 14  1  0     0  0
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 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
 12  8  2  0     0  0
 24 25  2  0     0  0
  5 10  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.58502665202918

><pIC50 value against TTDC00165>
6.01772876696043

$$$$

          11280715432D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    2.6667    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500    1.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2375    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375    2.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5167   -1.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6667    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    1.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5167   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500    2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.3792    0.5125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3750    2.9958    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.2375   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.2292    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125    1.3458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1958   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.7542    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 11  2  0     0  0
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  7  1  2  0     0  0
  8  3  1  0     0  0
  9 17  2  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
 12 24  1  0     0  0
 13  4  1  0     0  0
 14  7  1  0     0  0
 15 14  2  0     0  0
 16 19  2  0     0  0
 17 20  1  0     0  0
 18  8  1  0     0  0
 19 18  1  0     0  0
 20 18  2  0     0  0
 21 10  1  0     0  0
 22  6  1  0     0  0
 23  6  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 10 15  1  0     0  0
  5  3  1  0     0  0
 29 28  1  0     0  0
 16  9  1  0     0  0
 25 12  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.08618614761628

><pIC50 value against TTDC00165>
9

$$$$

          11280715272D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
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    2.3000   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.0125   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.1542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -6.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -6.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1542   -4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042   -3.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8625   -3.2042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5750   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -5.2667    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  6  2  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9 11  2  0     0  0
 10  3  1  1     0  0
 11  8  1  0     0  0
 12  5  1  0     0  0
 13 10  1  0     0  0
 14 20  1  0     0  0
 15 10  1  0     0  0
 16 12  1  0     0  0
 17 13  1  0     0  0
 18  4  2  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
 21  8  1  0     0  0
 22  9  1  0     0  0
 13 23  1  1     0  0
 24 19  1  0     0  0
 25 14  1  0     0  0
 26 16  2  0     0  0
 27 19  2  0     0  0
 28 26  1  0     0  0
 29 28  2  0     0  0
  5  7  1  0     0  0
  9  3  1  0     0  0
 14 17  1  0     0  0
 29 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.67571754470231

><pIC50 value against TTDC00165>
5.21112488422458

$$$$

          11280715522D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -3.4086   -9.1236    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5837   -9.1116    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8314   -8.4151    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1623   -9.8221    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3382   -9.8106    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9352   -9.0896    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -8.3789    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1852   -8.3940    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5688   -7.6336    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.2286   -7.1383    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9035   -7.6128    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6607   -8.4012    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2157   -6.3134    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4952   -5.9153    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4819   -5.0912    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1904   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.9136   -5.0724    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9233   -5.8952    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7609   -4.6902    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0532   -5.1142    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0690   -5.9413    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3653   -6.3651    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6420   -5.9677    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6267   -5.1419    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3348   -4.7134    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6230   -4.6513    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1103   -9.0766    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3135   -9.7845    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0898  -10.5013    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3304  -11.2071    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1558  -11.1983    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5592  -10.4775    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1372   -9.7656    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5769  -11.9077    0.0000 C   0  0  0  0  0  0           0  0  0
  8  2  2  0     0  0
 16 17  1  0     0  0
  3  9  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
 15 19  1  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  1  3  1  0     0  0
  5  6  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 12  3  2  0     0  0
 17 26  1  0     0  0
  1  2  1  0     0  0
  6 27  1  0     0  0
 10 13  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
  6  7  2  0     0  0
 13 14  2  0     0  0
  2  4  1  0     0  0
 14 15  1  0     0  0
  7  8  1  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 15 16  2  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.76955107862173

><pIC50 value against TTDC00165>
8.03621217265444

$$$$

          11280715322D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
    6.3042   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7792   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -4.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8792   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -3.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -2.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -4.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0542   -4.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2917   -2.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2917   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -3.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6417   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1667   -3.2542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2042   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.2542    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  8  1  0     0  0
  8  5  2  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 10  1  0     0  0
 14 13  1  0     0  0
 15 11  1  6     0  0
 17 16  1  1     0  0
 17 21  1  0     0  0
 18 15  1  0     0  0
 19 15  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
 13 22  1  6     0  0
 23 12  1  0     0  0
 24 12  1  0     0  0
 25 14  2  0     0  0
 26 14  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 23  1  0     0  0
 31 27  1  0     0  0
  9  6  2  0     0  0
  4  7  2  0     0  0
 29 30  1  0     0  0
 20 17  1  0     0  0
 28 31  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.14266750356873

><pIC50 value against TTDC00165>
5.05551732784983

$$$$

  CDK    6/4/10,11:42

 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.1996    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   -0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    0.0472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    2.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    3.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -0.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -0.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189    3.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    3.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
 14 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 28  2  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.16115090926275

><pIC50 value against TTDC00165>
5.00436480540245

$$$$

          11280714562D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    2.6792    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375    0.7458    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8542    1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6042    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.2125    0.0000 N   0  3  0  0  0  0           0  0  0
    2.9917   -0.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9917   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    2.1958    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7125   -2.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5667   -3.0375    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2792   -1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250    2.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6 10  1  0     0  0
  7  9  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 13  1  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 17  2  0     0  0
 14 19  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17 12  1  0     0  0
 18  9  1  0     0  0
 19 18  2  0     0  0
 20  5  1  0     0  0
 21 22  1  0     0  0
 22 25  2  0     0  0
 23 11  1  0     0  0
 24 11  1  0     0  0
 25 17  1  0     0  0
  5  2  2  0     0  0
 14  8  2  0     0  0
 10 21  2  0     0  0
M  CHG  2   6   1  15  -1
M  END

><pIC50 value against TTDC00088>
7.22184874961636

><pIC50 value against TTDC00165>
5.27572413039921

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 35  0     0  0            999 V2000
   -0.3208   -1.8750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750    1.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4917   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0458   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250    1.2333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7833    1.2375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7958   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6125   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0000   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -3.2750    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  1  1  0     0  0
 13 12  2  0     0  0
 14 10  1  0     0  0
 15 11  1  0     0  0
 16  7  2  0     0  0
 17  8  2  0     0  0
 18 12  1  0     0  0
 19  1  1  0     0  0
 20 13  1  0     0  0
 21 14  1  0     0  0
 22 15  1  0     0  0
 23 24  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 19  1  0     0  0
 27 21  2  0     0  0
 28 22  2  0     0  0
 29 26  1  0     0  0
 13  6  1  0     0  0
 29 25  1  0     0  0
  5 10  1  0     0  0
 23 20  2  0     0  0
 15 14  2  0     0  0
  9  7  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6

><pIC50 value against TTDC00165>
7.0268721464003

$$$$

          11280715322D 1   1.00000     0.00000     0

 20 23  0     0  0            999 V2000
    6.6667   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -5.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -3.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6875   -2.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9667   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9750   -1.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2542   -2.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6792   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  6  2  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14 10  1  0     0  0
 15  3  2  0     0  0
 16 12  2  0     0  0
 17 12  1  0     0  0
 18  7  2  0     0  0
 19  9  1  0     0  0
 20 18  1  0     0  0
  8  5  1  0     0  0
  7  6  1  0     0  0
 13 14  1  0     0  0
 20 19  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.85387196432176

><pIC50 value against TTDC00165>
5.85387196432176

$$$$

  CDK    9/16/09,9:56

 28 31  0  0  0  0  0  0  0  0999 V2000
   13.7039   -8.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2427   -9.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7521   -9.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4982   -8.8185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5293   -9.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2595  -10.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9633   -9.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9322   -8.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1972   -8.3745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5342  -10.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7369  -10.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5189  -11.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0967  -12.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8956  -12.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1099  -11.3004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4772  -12.6770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2746  -12.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8531  -13.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6499  -12.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8665  -12.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2800  -11.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4854  -11.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2312  -13.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0150  -14.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5963  -14.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2174  -14.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0012  -15.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3801  -15.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  2  0  0  0  0 
 13 14  1  0  0  0  0 
  4  5  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  4  9  1  0  0  0  0 
 14 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  7  2  0  0  0  0 
 17 18  2  0  0  0  0 
  7  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
  3 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
7.30102999566398

><pIC50 value against TTDC00165>
7.92081875395237

$$$$

          11280715162D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    1.4750    0.0583    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4500    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375   -0.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8042   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6250    0.3083    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7083   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.1750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9375    0.9750    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0250   -0.1750    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0542    1.6833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5958   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5250    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  7  1  0     0  0
  5  9  2  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  9 15  1  0     0  0
 10  6  2  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13  6  1  0     0  0
 14 17  1  0     0  0
 15 13  1  0     0  0
 16 11  1  0     0  0
 17 16  2  0     0  0
 18 12  1  0     0  0
 19 12  1  0     0  0
 20 12  1  0     0  0
 21 23  1  0     0  0
 22 16  1  0     0  0
 23 22  2  0     0  0
 10  3  1  0     0  0
  4  8  2  0     0  0
 14 21  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.52287874528034

><pIC50 value against TTDC00165>
6.88605664769316

$$$$

          11280715472D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -1.5708   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -0.8917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2833   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0000   -0.4792    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5708   -2.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7792   -0.6292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708    0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2875   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -1.9625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1375   -2.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0000   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208   -0.0667    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.5875    0.2333    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.4083   -1.1917    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2792   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875    2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
  7 14  1  0     0  0
  8  1  1  0     0  0
  9  3  2  0     0  0
 10 15  2  0     0  0
 11 12  2  0     0  0
 12 10  1  0     0  0
 13  4  1  0     0  0
 14 20  2  0     0  0
 15 16  1  0     0  0
 16 13  1  0     0  0
 17  5  1  0     0  0
 18  5  1  0     0  0
 19  5  1  0     0  0
 20 22  1  0     0  0
 21  8  1  0     0  0
 22 16  2  0     0  0
 23 27  1  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 24  1  0     0  0
 27 25  2  0     0  0
 28 23  1  0     0  0
 29 28  1  0     0  0
  4  6  2  0     0  0
 26 23  2  0     0  0
 14 10  1  0     0  0
 11  7  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.50863830616573

><pIC50 value against TTDC00165>
7.24412514432751

$$$$

          11280715452D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -1.7875    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750    2.1458    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1208    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2000    2.1333    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4583    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.6000    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7875    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0708   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333    2.7583    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7875   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500   -1.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7875   -1.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3125    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -1.9667    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6417   -2.4500    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3125   -1.2917    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.5000   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500    0.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7625    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  1  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11 16  1  0     0  0
 12 13  1  0     0  0
 13  9  1  0     0  0
 14 26  1  0     0  0
 15  3  1  0     0  0
 16 12  2  0     0  0
 17 19  1  0     0  0
 18 12  1  0     0  0
 19 18  2  0     0  0
 20 21  1  0     0  0
 21 15  2  0     0  0
 22  6  1  0     0  0
 23  6  1  0     0  0
 24  6  1  0     0  0
 25  7  1  0     0  0
 26 25  2  0     0  0
 27 19  1  0     0  0
 28 27  1  0     0  0
  2  4  1  0     0  0
  9 14  2  0     0  0
 10 20  2  0     0  0
 11 17  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
6.72124639904717

$$$$

          11280715242D 1   1.00000     0.00000     0

 31 36  0     0  0            999 V2000
    3.2917   -1.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3625   -1.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7375   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042    1.8708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6917   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    1.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7542    1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5750   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -2.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0292    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0167   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -0.9250    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  3  1  0     0  0
  5  6  2  0     0  0
  6  7  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  8  1  0     0  0
 13 14  2  0     0  0
 14  1  1  0     0  0
 15  2  1  0     0  0
 16  1  1  0     0  0
 17 10  2  0     0  0
 18  9  2  0     0  0
 19  2  1  0     0  0
 20 16  1  0     0  0
 21 12  1  0     0  0
 22 13  1  0     0  0
 23 15  1  0     0  0
 24 14  1  0     0  0
 25 20  1  0     0  0
 26 27  1  0     0  0
 27 20  1  0     0  0
 28 21  2  0     0  0
 29 31  1  0     0  0
 30 23  2  0     0  0
 31 24  2  0     0  0
  7 13  1  0     0  0
  8  5  1  0     0  0
 22 29  2  0     0  0
 12 15  2  0     0  0
 10 11  1  0     0  0
 30 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.22184874961636

><pIC50 value against TTDC00165>
6.58502665202918

$$$$

  SciTegic10271116002D

 85 89  0  0  0  0            999 V2000
    8.0333   -5.8667    0.0000 C   0  0
    5.8875   -7.1042    0.0000 N   0  3
    8.7458   -5.4542    0.0000 C   0  0
    6.6042   -6.6917    0.0000 C   0  0
    8.0333   -6.6917    0.0000 C   0  0
    7.3167   -5.4542    0.0000 C   0  0
    7.3167   -7.1042    0.0000 C   0  0
    6.6042   -5.8667    0.0000 C   0  0
    8.7458   -4.6292    0.0000 C   0  0
    9.4625   -5.8667    0.0000 C   0  0
    8.7458   -2.9792    0.0000 C   0  0
   10.8917   -6.6917    0.0000 C   0  0
    8.7458   -2.1542    0.0000 N   0  0
   11.6042   -7.1042    0.0000 N   0  0
    9.4625   -4.2167    0.0000 C   0  0
   10.1750   -5.4542    0.0000 C   0  0
    8.0333   -4.2167    0.0000 C   0  0
    9.4625   -6.6917    0.0000 C   0  0
    9.4625   -3.3917    0.0000 C   0  0
   10.1750   -7.1042    0.0000 C   0  0
    8.0333   -3.3917    0.0000 C   0  0
   10.8917   -5.8667    0.0000 C   0  0
    5.1750   -6.6917    0.0000 C   0  0
    5.8875   -7.9292    0.0000 C   0  0
   12.3208   -6.6917    0.0000 C   0  0
    9.4625   -1.7417    0.0000 C   0  0
    8.0333   -1.7417    0.0000 C   0  0
   11.6042   -7.9292    0.0000 C   0  0
    1.8417   -1.2500    0.0000 C   0  0
   -0.3000   -2.4833    0.0000 N   0  3
    2.5542   -0.8375    0.0000 C   0  0
    0.4125   -2.0708    0.0000 C   0  0
    1.8417   -2.0708    0.0000 C   0  0
    1.1250   -0.8375    0.0000 C   0  0
    0.4125   -1.2500    0.0000 C   0  0
    1.1250   -2.4833    0.0000 C   0  0
    2.5542   -0.0125    0.0000 C   0  0
    3.2708   -1.2500    0.0000 C   0  0
    2.5542    1.6375    0.0000 C   0  0
    4.7000   -2.0708    0.0000 C   0  0
    2.5542    2.4625    0.0000 N   0  0
    5.4125   -2.4833    0.0000 N   0  0
    3.2708    0.4000    0.0000 C   0  0
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    1.8417    0.4000    0.0000 C   0  0
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    3.2708    1.2250    0.0000 C   0  0
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   -0.3000   -3.3083    0.0000 C   0  0
   -1.0167   -2.0708    0.0000 C   0  0
    1.8417    2.8750    0.0000 C   0  0
    3.2708    2.8750    0.0000 C   0  0
    5.4125   -3.3083    0.0000 C   0  0
    6.1292   -2.0708    0.0000 C   0  0
    9.1292  -10.8167    0.0000 C   0  0
    9.1292  -11.6417    0.0000 C   0  0
    9.8458  -10.4042    0.0000 C   0  0
    8.4167  -10.4042    0.0000 C   0  0
    9.8458   -9.5792    0.0000 C   0  0
    8.4167   -9.5792    0.0000 C   0  0
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    8.4167  -12.0542    0.0000 C   0  0
    9.8458  -12.0542    0.0000 C   0  0
   11.2750  -12.8792    0.0000 C   0  0
    6.9875  -12.8792    0.0000 C   0  0
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   11.9875  -13.2917    0.0000 N   0  0
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   10.5583  -11.6417    0.0000 C   0  0
    7.7042  -13.2917    0.0000 C   0  0
   11.2750  -12.0542    0.0000 C   0  0
   10.5583  -13.2917    0.0000 C   0  0
    6.9875  -12.0542    0.0000 C   0  0
    8.4167   -7.9292    0.0000 C   0  0
   11.9875  -14.1167    0.0000 C   0  0
   12.7042  -12.8792    0.0000 C   0  0
    6.2750  -14.1167    0.0000 C   0  0
    5.5583  -12.8792    0.0000 C   0  0
    2.9375   -5.4542    0.0000 Cl  0  5
    1.7083   -7.6167    0.0000 Cl  0  5
 19 15  1  0
 20 18  2  0
 21 17  2  0
 22 16  1  0
 23  2  1  0
 24  2  1  0
 30 32  2  0
 31 29  2  0
 32 35  1  0
 33 29  1  0
 34 29  1  0
 35 34  2  0
 36 33  2  0
 37 31  1  0
 38 31  1  0
 39 48  1  0
 40 50  1  0
 41 39  1  0
 42 40  1  0
 43 37  2  0
 44 38  2  0
 45 37  1  0
 46 38  1  0
 47 43  1  0
 48 45  2  0
 49 44  1  0
 50 46  2  0
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 53 41  1  0
 54 41  1  0
 55 42  1  0
 56 42  1  0
 32 36  1  0
 40 49  2  0
 47 39  2  0
 25 14  1  0
 26 13  1  0
 27 13  1  0
 28 14  1  0
  8  4  1  0
 19 11  2  0
 12 22  2  0
  2  4  2  0
  3  1  2  0
  4  7  1  0
  5  1  1  0
  6  1  1  0
  7  5  2  0
  8  6  2  0
  9  3  1  0
 10  3  1  0
 11 21  1  0
 12 20  1  0
 13 11  1  0
 14 12  1  0
 15  9  2  0
 16 10  2  0
 58 57  2  0
 59 57  1  0
 60 57  1  0
 61 59  2  0
 62 60  2  0
 63 62  1  0
 64 58  1  0
 65 58  1  0
 66 77  1  0
 67 78  1  0
 68 63  2  0
 69 67  1  0
 70 66  1  0
 71 65  1  0
 72 64  2  0
 73 64  1  0
 74 65  2  0
 75 72  1  0
 76 74  1  0
 77 71  2  0
 78 73  2  0
 79 68  1  0
 80 70  1  0
 81 70  1  0
 82 69  1  0
 83 69  1  0
 61 63  1  0
 66 76  2  0
 67 75  2  0
 17  9  1  0
 18 10  1  0
M  CHG  4   2   1  30   1  84  -1  85  -1
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
6.22914798835786

$$$$

  CDK    9/16/09,10:4

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.8634  -23.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646  -24.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499  -24.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517  -23.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364  -23.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330  -24.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139  -24.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936  -24.4038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970  -23.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207  -23.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838  -23.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116  -25.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253  -22.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132  -21.9138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964  -22.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156  -21.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321  -22.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436  -21.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395  -21.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180  -20.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092  -21.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601  -22.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511  -20.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683  -21.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779  -23.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649  -22.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685  -22.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8810  -22.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320  -23.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 19 23  1  0  0  0  0 
  9 11  2  0  0  0  0 
 23 24  1  0  0  0  0 
  1 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  7 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 25  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.50863830616573

><pIC50 value against TTDC00165>
8.39794000867204

$$$$

          11280715082D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    1.4167   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.7208   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1292   -1.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
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    0.7042    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4375   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250    0.5708    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7042   -1.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1292    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1500   -1.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8708   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9 15  2  0     0  0
 10 11  1  0     0  0
 11  1  2  0     0  0
 12  8  2  0     0  0
 13  7  2  0     0  0
 14  6  1  0     0  0
 15  4  1  0     0  0
 16  2  2  0     0  0
 17 13  1  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20  5  1  0     0  0
 21 17  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
  8  4  1  0     0  0
  9 12  1  0     0  0
 17 14  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.65757731917779

><pIC50 value against TTDC00165>
6.63827216398241

$$$$

          11280715162D 1   1.00000     0.00000     0

 31 37  0     0  0            999 V2000
   -1.2000   -1.2625    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7125   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.8708    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -1.0667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9875   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -2.2417    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.7000   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    2.0583    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0083    1.7708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7000   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -0.5750    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.5083   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4083   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083   -1.0042    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  4  1  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10  3  2  0     0  0
 11  1  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 12  1  0     0  0
 15 10  1  0     0  0
 16 14  1  0     0  0
 17  1  1  0     0  0
 18 11  1  0     0  0
 19 15  1  0     0  0
 20  8  2  0     0  0
 21  7  2  0     0  0
 22 23  1  0     0  0
 23 17  1  0     0  0
 24 16  2  0     0  0
 25 19  2  0     0  0
 26 13  1  0     0  0
 27 24  1  0     0  0
 28 30  1  0     0  0
 29 31  1  0     0  0
 30 17  1  0     0  0
 31 18  2  0     0  0
  6 13  1  0     0  0
 18 22  1  0     0  0
 10  5  1  0     0  0
 26 29  2  0     0  0
 15 14  2  0     0  0
  8  9  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.10237290870956

><pIC50 value against TTDC00165>
8.69897000433602

$$$$

  SciTegic01181116592D

 19 21  0  0  0  0            999 V2000
    3.0319    2.1542    0.0000 N   0  0
    3.0307    1.3268    0.0000 C   0  0
    3.7456    0.9140    0.0000 N   0  0
    4.4620    1.3273    0.0000 C   0  0
    4.4591    2.1578    0.0000 C   0  0
    3.7438    2.5670    0.0000 C   0  0
    2.3159    0.9149    0.0000 N   0  0
    5.1771    0.9159    0.0000 C   0  0
    5.2606    0.0976    0.0000 C   0  0
    6.0679   -0.0727    0.0000 N   0  0
    6.4793    0.6425    0.0000 N   0  0
    5.9262    1.2546    0.0000 C   0  0
    2.3153    0.0899    0.0000 C   0  0
    4.6471   -0.4540    0.0000 C   0  0
    1.5949   -0.3194    0.0000 C   0  0
    1.5923   -1.1408    0.0000 C   0  0
    2.3046   -1.5578    0.0000 C   0  0
    3.0212   -1.1471    0.0000 C   0  0
    3.0255   -0.3194    0.0000 C   0  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
  6  1  1  0
  7 13  1  0
  1  2  2  0
  9 14  1  0
 13 15  1  0
  2  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END

><pIC50 value against TTDC00088>
5.45867042233331

><pIC50 value against TTDC00165>
6.17005330405836

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    0.9542    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417    1.7833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6750    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9083   -2.7542    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3333   -2.7542    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6125   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -0.2667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.1833   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6792   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11  8  2  0     0  0
 12 16  1  0     0  0
 13 18  1  0     0  0
 14 15  1  0     0  0
 15 13  1  0     0  0
 16 22  2  0     0  0
 17  9  1  0     0  0
 18 12  1  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21 19  2  0     0  0
 22 20  1  0     0  0
 23 13  1  0     0  0
 24  6  2  0     0  0
 25  9  2  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 24  1  0     0  0
 29 28  2  0     0  0
  5 11  1  0     0  0
 16 21  1  0     0  0
 25 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.22184874961636

><pIC50 value against TTDC00165>
6

$$$$

          11280714502D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    2.1500   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -3.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2250   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -3.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7000   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2000   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -1.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1750   -0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7500   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1792   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13  3  2  0     0  0
 14 12  2  0     0  0
 15 11  2  0     0  0
 16 11  1  0     0  0
 17  7  1  0     0  0
 18 19  1  0     0  0
 19 16  2  0     0  0
 20 15  1  0     0  0
 21  9  2  0     0  0
 22 18  1  0     0  0
 23 17  2  0     0  0
 24 12  1  0     0  0
 25 22  1  0     0  0
  4  8  1  0     0  0
  5  7  2  0     0  0
 20 18  2  0     0  0
 21 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.56863623584101

><pIC50 value against TTDC00165>
6.34678748622466

$$$$

  SciTegic01181116592D

 29 32  0  0  0  0            999 V2000
   14.1861    1.3167    0.0000 N   0  0
   14.1849    0.4893    0.0000 C   0  0
   14.8997    0.0765    0.0000 N   0  0
   15.6162    0.4898    0.0000 C   0  0
   15.6133    1.3203    0.0000 C   0  0
   14.8979    1.7295    0.0000 C   0  0
   13.4701    0.0774    0.0000 N   0  0
   16.3313    0.0784    0.0000 C   0  0
   16.4148   -0.7399    0.0000 C   0  0
   17.2220   -0.9102    0.0000 N   0  0
   17.6334   -0.1950    0.0000 N   0  0
   17.0804    0.4171    0.0000 C   0  0
   13.4695   -0.7476    0.0000 C   0  0
   12.7490   -1.1569    0.0000 N   0  0
   12.7464   -1.9783    0.0000 C   0  0
   13.4587   -2.3953    0.0000 C   0  0
   14.1753   -1.9846    0.0000 C   0  0
   14.1797   -1.1569    0.0000 C   0  0
   13.4602   -3.2215    0.0000 N   0  0
   12.7420   -3.6295    0.0000 C   0  0
   12.7363   -4.4509    0.0000 C   0  0
   13.4470   -4.8705    0.0000 N   0  0
   14.1652   -4.4625    0.0000 C   0  0
   14.1726   -3.6349    0.0000 C   0  0
   15.8013   -1.2915    0.0000 C   0  0
   15.0169   -1.0360    0.0000 C   0  0
   15.9722   -2.0986    0.0000 C   0  0
   17.2489    1.2247    0.0000 Cl  0  0
   13.4401   -5.6955    0.0000 C   0  0
  1  2  2  0
  2  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
 13 18  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 20  1  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  9 10  2  0
 10 11  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 16 19  1  0
 11 12  1  0
  9 25  1  0
 12  8  2  0
 25 26  1  0
  6  1  1  0
 25 27  1  0
  7 13  1  0
 12 28  1  0
 13 14  2  0
 22 29  1  0
M  END

><pIC50 value against TTDC00088>
6.02273378757271

><pIC50 value against TTDC00165>
8.04575749056067

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
    0.4792    0.3958    0.0000 C   0  0
    1.2667    0.1375    0.0000 N   0  0
    0.4792    1.2208    0.0000 C   0  0
    1.7500    0.8000    0.0000 N   0  0
   -0.2333    1.6333    0.0000 C   0  0
    1.5250   -0.6417    0.0000 C   0  0
   -0.2333   -0.0167    0.0000 N   0  0
    1.2667    1.4708    0.0000 C   0  0
   -0.9458    1.2125    0.0000 N   0  0
   -0.9458    0.3958    0.0000 C   0  0
    2.3292   -0.8167    0.0000 C   0  0
    0.9667   -1.2542    0.0000 C   0  0
   -3.1750   -0.8417    0.0000 N   0  0
    2.5875   -1.5917    0.0000 C   0  0
    1.2250   -2.0417    0.0000 C   0  0
   -3.0875   -0.0167    0.0000 C   0  0
   -4.4083   -0.3000    0.0000 N   0  0
   -3.9833   -1.0167    0.0000 C   0  0
   -0.2333    2.4583    0.0000 O   0  0
    2.0292   -2.2167    0.0000 C   0  0
   -3.8458    0.3125    0.0000 C   0  0
    0.1667   -1.0792    0.0000 Cl  0  0
    2.8750   -0.1917    0.0000 Cl  0  0
   -1.6625   -0.0167    0.0000 C   0  0
   -2.3750    0.3958    0.0000 C   0  0
    2.2917   -2.9917    0.0000 Cl  0  0
    1.5250    2.2583    0.0000 C   0  0
    2.3292    2.4208    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  3  1  0
  6  2  1  0
  7  1  1  0
  8  3  1  0
  9 10  1  0
 10  7  2  0
 11  6  2  0
 12  6  1  0
 13 16  1  0
 14 11  1  0
 15 12  2  0
 16 25  1  0
 17 21  1  0
 18 13  1  0
 19  5  2  0
 20 15  1  0
 21 16  2  0
 22 12  1  0
 23 11  1  0
 24 10  1  0
 25 24  1  0
 26 20  1  0
 27  8  1  0
 28 27  1  0
  4  8  2  0
  5  9  1  0
 14 20  2  0
 17 18  2  0
M  END

><pIC50 value against TTDC00088>
6.20760831050175

><pIC50 value against TTDC00165>
5.44369749923271

$$$$

          11280715322D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    5.5542   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -5.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -5.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -3.3167    0.0000 S   0  0  0  0  0  0           0  0  0
    8.2292   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8625   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8625   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7542   -2.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1500   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5792   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6500   -3.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8625   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5417   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 12  6  2  0     0  0
 13  9  2  0     0  0
 14 12  1  0     0  0
 15 14  1  0     0  0
 16 13  1  0     0  0
 17 11  1  0     0  0
 18  4  2  0     0  0
 19 15  2  0     0  0
 20 17  2  0     0  0
 21 15  1  0     0  0
 22  8  2  0     0  0
 23 17  1  0     0  0
 24 12  1  0     0  0
 25 22  1  0     0  0
 26 23  1  0     0  0
 27 26  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
 16 11  2  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.88605664769316

><pIC50 value against TTDC00165>
6.52287874528034

$$$$

          11280715062D 1   1.00000     0.00000     0

 36 42  0     0  0            999 V2000
    1.1667    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    1.9833    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7375   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792    0.7458    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5417    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -3.8542    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7708   -4.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9667    1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0667    1.6708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7583   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7250   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0750   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5083   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 13  2  0     0  0
 19 31  1  0     0  0
 20 26  1  0     0  0
 21  6  2  0     0  0
 22  5  2  0     0  0
 23 12  1  0     0  0
 24 17  2  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 19  1  0     0  0
 28 19  1  0     0  0
 29 11  1  0     0  0
 30 14  1  0     0  0
 31 33  1  0     0  0
 32 20  1  0     0  0
 33 35  1  0     0  0
 34 29  2  0     0  0
 35 23  1  0     0  0
 36 34  1  0     0  0
  6  7  1  0     0  0
 12  8  1  0     0  0
  9 10  2  0     0  0
 36 23  2  0     0  0
 18 24  1  0     0  0
 16 15  2  0     0  0
 25 20  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.77728352885242

><pIC50 value against TTDC00165>
7.45593195564972

$$$$

          11280715452D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    1.0167    0.3958    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8000    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000    1.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0167    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.8250    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.5750   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000    0.7958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1375   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5000   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625   -0.8542    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1458    1.6250    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.3000    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5750    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  7  2  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13 10  2  0     0  0
 14  8  1  0     0  0
 15  8  2  0     0  0
 16  3  1  0     0  0
 17  9  2  0     0  0
 18 10  1  0     0  0
 19 14  1  0     0  0
 20 15  1  0     0  0
 21 23  2  0     0  0
 22 14  2  0     0  0
 23 15  1  0     0  0
 24 18  1  0     0  0
 25 18  2  0     0  0
 26 24  2  0     0  0
 27 25  1  0     0  0
 28 27  2  0     0  0
  3  4  1  0     0  0
 11 12  2  0     0  0
 22 21  1  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.66958622665081

><pIC50 value against TTDC00165>
5.72262002533275

$$$$

          11280715242D 1   1.00000     0.00000     0

 26 31  0     0  0            999 V2000
    4.7167   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    1.0083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3042   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    0.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667    0.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.9125    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  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  7  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15  5  2  0     0  0
 16  4  2  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 11  1  0     0  0
 20 12  1  0     0  0
 21 13  2  0     0  0
 22 17  2  0     0  0
 23 19  2  0     0  0
 24 23  1  0     0  0
 25 21  1  0     0  0
 26 25  2  0     0  0
  6  5  1  0     0  0
  8 12  1  0     0  0
 10  9  1  0     0  0
 20 24  2  0     0  0
 18 17  1  0     0  0
 26 22  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.56066730616974

><pIC50 value against TTDC00165>
7.34678748622466

$$$$

          11280715472D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.5167   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8042   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -0.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3750   -4.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3667   -1.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3750   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -2.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6667   -1.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  7  2  0     0  0
  9 13  2  0     0  0
 10 12  1  0     0  0
 11  4  1  0     0  0
 12 16  1  0     0  0
 13  5  1  0     0  0
 14  2  1  0     0  0
 15  6  2  0     0  0
 16 20  2  0     0  0
 17 19  1  0     0  0
 18 11  1  0     0  0
 19 18  2  0     0  0
 20 18  1  0     0  0
 21 10  1  0     0  0
 22 10  1  0     0  0
 23 14  1  0     0  0
 24 14  1  0     0  0
 25 22  1  0     0  0
 26 21  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
  4  9  1  0     0  0
  8  6  1  0     0  0
 28 27  1  0     0  0
 17 12  2  0     0  0
 29 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.60906489289662

><pIC50 value against TTDC00165>
8

$$$$

          11280715452D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    1.8542   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7083    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9875    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2833    0.9583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3000   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4125    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625    0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6167    0.3583    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7083    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500    1.7833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9875   -0.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1333    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4083   -0.2875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6375    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1458    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4250    3.0208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3125    0.5750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8458   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  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  5  2  0     0  0
 11 14  1  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14 17  1  0     0  0
 15  6  1  0     0  0
 16  9  1  0     0  0
 17 12  1  0     0  0
 18  3  2  0     0  0
 19  9  2  0     0  0
 20 12  2  0     0  0
 21 11  2  0     0  0
 22 16  2  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25 19  1  0     0  0
 26  7  2  0     0  0
 27 16  1  0     0  0
 28 30  1  0     0  0
 29 25  2  0     0  0
 30 24  2  0     0  0
 31 23  1  0     0  0
 32 10  1  0     0  0
 33 25  1  0     0  0
 34 28  1  0     0  0
 35 26  1  0     0  0
 36 34  1  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 31 28  2  0     0  0
 35 32  2  0     0  0
 22 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.52287874528034

><pIC50 value against TTDC00165>
7.69897000433602

$$$$

          11280715552D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   10.8466  -20.5922    0.0000 C   0  0  3  0  0  0           0  0  0
   10.1323  -20.1723    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4196  -20.5807    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4147  -21.4061    0.0000 N   0  0  3  0  0  0           0  0  0
   10.1287  -21.8213    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8476  -21.4113    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6984  -21.8153    0.0000 S   0  0  3  0  0  0           0  0  0
    7.9807  -22.2196    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1054  -22.5329    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2902  -21.0984    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5596  -20.1770    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2756  -20.5868    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2753  -21.4136    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9905  -21.8233    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7044  -21.4081    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6986  -20.5788    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9829  -20.1728    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4101  -20.1611    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4210  -21.8169    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4252  -22.6419    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1333  -21.4008    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7106  -23.0559    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7145  -23.8801    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4316  -24.2898    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1463  -23.8692    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1389  -23.0464    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9949  -22.6456    0.0000 F   0  0  0  0  0  0           0  0  0
   15.8498  -22.6278    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  4  7  1  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  1  6  1  0     0  0
 16 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
  7 10  2  0     0  0
 19 21  2  0     0  0
  3  4  1  0     0  0
 20 22  2  0     0  0
  1 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 26 20  1  0     0  0
 12 13  1  0     0  0
 22 27  1  0     0  0
  1  2  1  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.82390874094432

><pIC50 value against TTDC00165>
7.76955107862173

$$$$

          05270816392D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -1.5822   -1.0653    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.1365    1.7515    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1378    0.9215    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4227    0.5073    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7012    0.9219    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7043    1.7556    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4247    2.1656    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9898    2.1728    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2711    1.7626    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2671    0.9352    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5565    2.1799    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8380    1.7697    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4682    1.5008    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0885    2.1128    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0580    0.7821    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7490    0.9495    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2956    0.3350    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0362   -0.4473    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2252   -0.6113    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3178    0.0045    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3999   -0.9905    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7282   -1.7471    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1102   -2.2931    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3999   -1.8740    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.4067   -2.6985    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5746   -1.8710    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4240   -0.3202    0.0000 Br  0  0  0  0  0  0           0  0  0
 15 13  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
  2  3  2  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 18  1  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
  9 11  1  0     0  0
  3  4  1  0     0  0
 11 12  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24  1  1  0     0  0
 12 16  1  0     0  0
 24 25  2  0     0  0
  6  7  2  0     0  0
 24 26  2  0     0  0
  7  2  1  0     0  0
  4 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.15490195998574

><pIC50 value against TTDC00165>
5.74472749489669

$$$$

          11280715432D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    2.5750    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1417    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292   -2.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5750    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -3.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    0.2833    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2875   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2875   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250    0.2875    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 11  2  0     0  0
  6  9  1  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9 17  1  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
 12 24  1  0     0  0
 13  7  1  0     0  0
 14 13  2  0     0  0
 15  4  1  0     0  0
 16 19  1  0     0  0
 17 20  2  0     0  0
 18  8  1  0     0  0
 19 18  2  0     0  0
 20 18  1  0     0  0
 21 10  1  0     0  0
 22  6  1  0     0  0
 23  6  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26 15  1  0     0  0
 27 15  1  0     0  0
 28 21  1  0     0  0
 10 14  1  0     0  0
  3  5  1  0     0  0
 16  9  2  0     0  0
 25 12  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.73282827159699

><pIC50 value against TTDC00165>
7.79588001734407

$$$$

  SciTegic01181116592D

 23 25  0  0  0  0            999 V2000
    3.8027   -9.6541    0.0000 N   0  0
    3.8016  -10.4815    0.0000 C   0  0
    4.5164  -10.8944    0.0000 N   0  0
    5.2328  -10.4810    0.0000 C   0  0
    5.2300   -9.6505    0.0000 C   0  0
    4.5146   -9.2414    0.0000 C   0  0
    3.0868  -10.8934    0.0000 N   0  0
    5.9480  -10.8924    0.0000 C   0  0
    6.0315  -11.7108    0.0000 C   0  0
    6.8387  -11.8810    0.0000 N   0  0
    7.2501  -11.1659    0.0000 N   0  0
    6.6970  -10.5538    0.0000 C   0  0
    3.0861  -11.7184    0.0000 C   0  0
    5.4180  -12.2624    0.0000 C   0  0
    2.3697  -12.1255    0.0000 C   0  0
    2.3670  -12.9469    0.0000 C   0  0
    3.0794  -13.3638    0.0000 N   0  0
    3.7960  -12.9531    0.0000 C   0  0
    3.8003  -12.1255    0.0000 C   0  0
    4.6335  -12.0068    0.0000 C   0  0
    5.5889  -13.0695    0.0000 C   0  0
    3.0756  -14.1888    0.0000 C   0  0
    5.9429   -9.2353    0.0000 Br  0  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
  6  1  1  0
  7 13  1  0
  1  2  2  0
  9 14  1  0
 13 15  1  0
  2  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 14 20  1  0
  2  3  1  0
 14 21  1  0
  5  6  2  0
 17 22  1  0
  9 10  2  0
  5 23  1  0
M  END

><pIC50 value against TTDC00088>
5.70663744528856

><pIC50 value against TTDC00165>
6.26760624017703

$$$$

          11280715322D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    7.5375   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750   -8.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -9.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2625   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -8.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5500   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -6.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -5.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    8.9792   -7.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -6.2250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2875   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9375   -5.9375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8417   -4.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7417   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -6.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3917   -7.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -3.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7042   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -4.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8375   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8250   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 12 16  1  0     0  0
 13  6  1  0     0  0
 14  3  2  0     0  0
 15 21  1  0     0  0
 16 11  1  0     0  0
 17 15  1  0     0  0
 18 11  2  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 12  1  0     0  0
 24 12  1  0     0  0
 25  7  2  0     0  0
 26  9  1  0     0  0
 27 34  1  0     0  0
 28 23  1  0     0  0
 29 24  1  0     0  0
 30 29  1  0     0  0
 31 25  1  0     0  0
 32 17  1  0     0  0
 33 17  1  0     0  0
 34 30  1  0     0  0
  8  4  1  0     0  0
  7  5  1  0     0  0
 15 22  2  0     0  0
 31 26  2  0     0  0
 30 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.82390874094432

><pIC50 value against TTDC00165>
8.15490195998574

$$$$

          11280715322D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    2.6000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3250   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6125   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1000   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13  3  2  0     0  0
 14 12  2  0     0  0
 15 11  2  0     0  0
 16 11  1  0     0  0
 17  7  2  0     0  0
 18 19  1  0     0  0
 19 16  2  0     0  0
 20 15  1  0     0  0
 21  9  1  0     0  0
 22 18  1  0     0  0
 23 17  1  0     0  0
 24 12  1  0     0  0
  8  4  1  0     0  0
  7  5  1  0     0  0
 18 20  2  0     0  0
 23 21  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.27572413039921

><pIC50 value against TTDC00165>
5.63827216398241

$$$$

          11280715452D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    1.9375    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542    0.7958    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4167    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375    1.8833    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0000   -2.3292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7250   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7208    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0000   -1.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4417    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7208    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4250    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    1.1958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5792    0.1083    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6917   -1.8167    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.4625   -0.3417    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.0083    2.0208    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5375   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1500    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  9  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  8  2  0     0  0
 10  7  1  0     0  0
 11 13  2  0     0  0
 12 17  1  0     0  0
 13 15  1  0     0  0
 14  6  1  0     0  0
 15 16  1  0     0  0
 16  6  2  0     0  0
 17 15  2  0     0  0
 18  5  1  0     0  0
 19  9  1  0     0  0
 20 10  2  0     0  0
 21 10  1  0     0  0
 22  7  2  0     0  0
 23 14  2  0     0  0
 24 14  1  0     0  0
 25  3  1  0     0  0
 26 20  1  0     0  0
 27 21  1  0     0  0
 28 24  1  0     0  0
 29 23  1  0     0  0
 30 32  1  0     0  0
 31 34  1  0     0  0
 32 21  2  0     0  0
 33 20  1  0     0  0
 34 24  2  0     0  0
 35 23  1  0     0  0
  5  4  2  0     0  0
 33 30  2  0     0  0
 18 19  2  0     0  0
 35 31  2  0     0  0
 12 11  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.77185639240226

><pIC50 value against TTDC00165>
5.7687853520374

$$$$

          11280715452D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    1.6000   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -2.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3250   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3958   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000    0.6333    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2500    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375    1.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0375   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208    0.6333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3625    0.4333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1125    1.8708    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2500   -0.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3958    1.8458    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9625    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1000   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3833    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6833    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6750    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9625    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 14  6  1  0     0  0
 15 10  1  0     0  0
 16  3  2  0     0  0
 17 10  2  0     0  0
 18 12  2  0     0  0
 19 31  2  0     0  0
 20 12  1  0     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23  7  2  0     0  0
 24 26  1  0     0  0
 25 21  1  0     0  0
 26 22  2  0     0  0
 27  9  1  0     0  0
 28 24  1  0     0  0
 29 23  1  0     0  0
 30 32  2  0     0  0
 31 33  1  0     0  0
 32 20  1  0     0  0
 33 20  2  0     0  0
 34 28  1  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 25 24  2  0     0  0
 29 27  2  0     0  0
 30 19  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
8.04575749056067

$$$$

          11280715472D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -0.7750    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4875    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083    0.4583    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7750   -1.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1542    2.7833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7750    1.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8042   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1000   -5.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3667    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    1.4458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3792   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -1.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3667    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6667   -4.4875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9208    0.8708    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.7958    1.1708    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6125   -0.2542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6542    2.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6 11  1  0     0  0
  7 19  1  0     0  0
  8  1  1  0     0  0
  9 25  1  0     0  0
 10 26  1  0     0  0
 11  3  2  0     0  0
 12  9  3  0     0  0
 13 10  3  0     0  0
 14 20  2  0     0  0
 15 16  2  0     0  0
 16 14  1  0     0  0
 17 21  2  0     0  0
 18  4  1  0     0  0
 19 30  2  0     0  0
 20 22  1  0     0  0
 21 23  1  0     0  0
 22  8  1  0     0  0
 23 18  1  0     0  0
 24 31  2  0     0  0
 25 17  1  0     0  0
 26 24  1  0     0  0
 27  5  1  0     0  0
 28  5  1  0     0  0
 29  5  1  0     0  0
 30 32  1  0     0  0
 31 33  1  0     0  0
 32 22  2  0     0  0
 33 23  2  0     0  0
  6  4  2  0     0  0
 19 14  1  0     0  0
 15  7  1  0     0  0
 17 24  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.72124639904717

><pIC50 value against TTDC00165>
6.58502665202918

$$$$

  CDK    9/16/09,9:56

 25 28  0  0  0  0  0  0  0  0999 V2000
   -4.4891  -16.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501  -17.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4410  -17.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952  -16.6428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641  -17.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342  -17.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308  -17.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619  -16.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964  -16.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588  -18.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4555  -18.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6735  -19.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960  -20.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975  -19.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833  -19.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162  -20.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190  -20.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410  -20.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445  -20.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281  -19.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143  -19.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085  -19.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299  -19.6535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152  -18.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521  -20.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  5  2  0  0  0  0 
 13 14  1  0  0  0  0 
  4  5  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  4  9  1  0  0  0  0 
 14 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  7  2  0  0  0  0 
 17 18  2  0  0  0  0 
  7  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
  3 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 11  2  0  0  0  0 
  1  2  2  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 20 23  1  0  0  0  0 
M  CHG  1  23   1
M  CHG  1  25  -1
M  END

><pIC50 value against TTDC00088>
8.52287874528034

><pIC50 value against TTDC00165>
8.09691001300806

$$$$

          11280715442D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    0.7667   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5083   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2208    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333    0.8958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2042   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583    0.8958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5292    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0833    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708    1.2958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9458    2.1333    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0833    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9333   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7958    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    1.7458    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  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13 10  1  0     0  0
 14  3  2  0     0  0
 15 16  1  0     0  0
 16 13  1  0     0  0
 17 10  2  0     0  0
 18 15  2  0     0  0
 19 12  2  0     0  0
 20 12  1  0     0  0
 21  7  2  0     0  0
 22 24  1  0     0  0
 23 19  1  0     0  0
 24 20  2  0     0  0
 25  9  1  0     0  0
 26 22  1  0     0  0
 27 21  1  0     0  0
 28 15  1  0     0  0
 29 26  1  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 23 22  2  0     0  0
 27 25  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.52287874528034

><pIC50 value against TTDC00165>
7.30102999566398

$$$$

  CDK    9/16/09,9:56

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.6653  -24.1257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042  -24.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136  -25.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4597  -24.3525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4909  -25.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2211  -25.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9250  -25.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8939  -24.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1588  -23.9084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956  -26.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984  -26.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4802  -27.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0581  -27.8373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570  -27.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714  -26.8346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387  -28.2112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363  -28.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148  -28.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6116  -28.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8282  -27.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2417  -26.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4470  -27.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6254  -27.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2079  -27.9491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8403  -26.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  5  2  0  0  0  0 
 13 14  1  0  0  0  0 
  4  5  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  4  9  1  0  0  0  0 
 14 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  7  2  0  0  0  0 
 17 18  2  0  0  0  0 
  7  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
  3 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 23 25  2  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
7.79588001734407

><pIC50 value against TTDC00165>
6.79588001734407

$$$$

          11280715072D 1   1.00000     0.00000     0

 28 33  0     0  0            999 V2000
    1.9417    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    2.5333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5792    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -0.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2250    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542    1.2958    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3250    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    2.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8500    2.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0167   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  7  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 19  1  0     0  0
 17 20  3  0     0  0
 18 10  1  0     0  0
 19 13  2  0     0  0
 20 26  1  0     0  0
 21 12  1  0     0  0
 22  5  2  0     0  0
 23  4  2  0     0  0
 24 11  1  0     0  0
 25 18  2  0     0  0
 26 27  1  0     0  0
 27 21  2  0     0  0
 28 14  1  0     0  0
  5  6  1  0     0  0
 11  8  1  0     0  0
  9 10  2  0     0  0
 26 24  2  0     0  0
 19 25  1  0     0  0
 16 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
7.95860731484177

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    1.4792    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    2.1083    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7667    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    3.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0542    3.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9042    4.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4875    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    3.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125    3.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    2.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9125    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -1.1917    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.5208   -1.1917    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8083   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    1.2958    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.3750   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -0.3667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.0500    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2333   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 10  1  0     0  0
  8 11  3  0     0  0
  9  2  2  0     0  0
 10  6  2  0     0  0
 11 18  1  0     0  0
 12  2  1  0     0  0
 13  5  1  0     0  0
 14 12  2  0     0  0
 15  9  1  0     0  0
 16 13  1  0     0  0
 17 22  1  0     0  0
 18  3  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 30  2  0     0  0
 23 12  1  0     0  0
 24 17  1  0     0  0
 25 14  1  0     0  0
 26 15  1  0     0  0
 27 16  1  0     0  0
 28 16  2  0     0  0
 29 27  2  0     0  0
 30 28  1  0     0  0
 31 19  1  0     0  0
 32 20  1  0     0  0
 33 20  1  0     0  0
  5  7  2  0     0  0
 25 15  2  0     0  0
 22 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6

><pIC50 value against TTDC00165>
7.30102999566398

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    0.9542    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417    1.7833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6750    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9083   -2.7542    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3333   -2.7542    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6125   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -0.2667    0.0000 Br  0  0  0  0  0  0           0  0  0
   -1.1833   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6792   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11  8  2  0     0  0
 12 16  1  0     0  0
 13 18  1  0     0  0
 14 15  1  0     0  0
 15 13  1  0     0  0
 16 22  2  0     0  0
 17  9  1  0     0  0
 18 12  1  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21 19  2  0     0  0
 22 20  1  0     0  0
 23 13  1  0     0  0
 24  6  2  0     0  0
 25  9  2  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 24  1  0     0  0
 29 28  2  0     0  0
  5 11  1  0     0  0
 16 21  1  0     0  0
 25 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.15490195998574

><pIC50 value against TTDC00165>
6

$$$$

          11280715162D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    1.4750    0.0583    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4500    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375   -0.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8042   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6250    0.3083    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7083   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.1750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9375    0.9750    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0250   -0.1750    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5958   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5250    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  7  1  0     0  0
  5  9  2  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  9 14  1  0     0  0
 10  6  2  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13  6  1  0     0  0
 14 13  1  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17 12  1  0     0  0
 18 12  1  0     0  0
 19 15  2  0     0  0
 20 15  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
 10  3  1  0     0  0
  4  8  2  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.39794000867204

><pIC50 value against TTDC00165>
7.10790539730952

$$$$

          11280715062D 1   1.00000     0.00000     0

 30 35  0     0  0            999 V2000
    0.6917    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.9208   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.4917    1.1708    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.0917    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
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 11 12  2  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
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 21 13  2  0     0  0
 22 12  1  0     0  0
 23  4  2  0     0  0
 24  5  2  0     0  0
 25 22  2  0     0  0
 26 20  2  0     0  0
 27 14  1  0     0  0
 28 14  1  0     0  0
 29 14  1  0     0  0
 30 15  1  0     0  0
  5  6  1  0     0  0
 11  8  1  0     0  0
  9 10  2  0     0  0
 17 19  2  0     0  0
 21 26  1  0     0  0
 18 16  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.64781748188864

><pIC50 value against TTDC00165>
8.04575749056067

$$$$

  Mrv0541 04051115152D          

 30 34  0  0  0  0            999 V2000
   -1.8966    1.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

><pIC50 value against TTDC00088>
7.31875876262441

><pIC50 value against TTDC00165>
5.44369749923271

$$$$

          11280715432D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    2.5750    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
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    3.2917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.4292   -2.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5750    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
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   -0.2875   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.2875   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
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  7  1  2  0     0  0
  8  3  1  0     0  0
  9 16  2  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
 12  7  1  0     0  0
 13 12  2  0     0  0
 14  4  1  0     0  0
 15 18  2  0     0  0
 16 19  1  0     0  0
 17  8  1  0     0  0
 18 17  1  0     0  0
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 20 10  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23 14  1  0     0  0
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 25 20  1  0     0  0
 26 22  1  0     0  0
 27 21  1  0     0  0
 28 26  1  0     0  0
 10 13  1  0     0  0
  3  5  1  0     0  0
 15  9  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.38721614328026

><pIC50 value against TTDC00165>
7.2839966563652

$$$$

          11280714472D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    5.8917   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6125   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.3292   -0.5875    0.0000 C   0  0  3  0  0  0           0  0  0
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  2  1  2  0     0  0
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 10  8  1  0     0  0
 11  9  1  0     0  0
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 16  6  1  0     0  0
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  3  5  2  0     0  0
 12 14  1  0     0  0
 13 20  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.92081875395237

><pIC50 value against TTDC00165>
5.08092190762393

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
    0.3925    0.1712    0.0000 C   0  0
    1.1816   -0.0877    0.0000 N   0  0
    0.3925    0.9979    0.0000 C   0  0
    1.6659    0.5762    0.0000 N   0  0
   -0.3215   -0.2422    0.0000 N   0  0
   -0.3215    1.4112    0.0000 C   0  0
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    2.7975   -0.4176    0.0000 Cl  0  0
    2.2088   -3.2234    0.0000 Cl  0  0
    1.4405    2.0375    0.0000 C   0  0
   -2.4676    0.1712    0.0000 C   0  0
   -3.8913    0.1586    0.0000 C   0  0
   -3.1774    1.4029    0.0000 C   0  0
   -2.4634    0.9895    0.0000 C   0  0
   -3.1774   -0.2505    0.0000 C   0  0
    2.2463    2.2004    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  1  1  0
  6  3  1  0
  7  2  1  0
  8  3  1  0
  9 10  1  0
 10  5  2  0
 11  7  2  0
 12  7  1  0
 13 12  2  0
 14 11  1  0
 15  6  2  0
 16 13  1  0
 17 10  1  0
 18 24  2  0
 19 12  1  0
 20 11  1  0
 21 16  1  0
 22  8  1  0
 23 17  1  0
 24 27  1  0
 25 26  2  0
 26 23  1  0
 27 23  2  0
 28 22  1  0
  4  8  2  0
  6  9  1  0
 14 16  2  0
 25 18  1  0
M  END

><pIC50 value against TTDC00088>
7.52287874528034

><pIC50 value against TTDC00165>
5.52287874528034

$$$$

          11280715022D 1   1.00000     0.00000     0

 30 37  0     0  0            999 V2000
    2.4792   -1.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4292   -1.7917    0.0000 N   0  0  3  0  0  0           0  0  0
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    4.1250    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.0000    1.2958    0.0000 O   0  0  0  0  0  0           0  0  0
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    0.3917   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6  5  2  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 10  1  0     0  0
 12  1  1  0     0  0
 13 16  1  0     0  0
 14  1  1  0     0  0
 15  2  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18  7  1  0     0  0
 19  9  2  0     0  0
 20 10  2  0     0  0
 21 12  1  0     0  0
 22 21  1  0     0  0
 23 15  1  0     0  0
 24 14  1  0     0  0
 25 17  1  0     0  0
 26 18  1  0     0  0
 27 26  2  0     0  0
 28 29  1  0     0  0
 29 24  2  0     0  0
 30 23  2  0     0  0
 17  8  1  0     0  0
 22 13  1  0     0  0
 13  2  1  0     0  0
  6  7  1  0     0  0
 25 28  2  0     0  0
 15 18  2  0     0  0
 11  9  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.16749108729376

><pIC50 value against TTDC00165>
6.26760624017703

$$$$

  Mrv0541 04051115152D          

 22 24  0  0  0  0            999 V2000
    0.7182   -1.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057   -3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508   -2.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    0.6846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    0.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -0.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107    0.6846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -0.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107    3.1596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -2.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107    1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252    1.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252    2.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    2.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    1.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107    3.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  1  5  1  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5 14  1  0  0  0  0
  7  6  2  0  0  0  0
 13  6  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
  9 11  1  0  0  0  0
 17 10  1  0  0  0  0
 11 13  2  0  0  0  0
 22 12  1  0  0  0  0
 19 12  1  0  0  0  0
 20 12  1  0  0  0  0
 16 14  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
6.28650945690606

><pIC50 value against TTDC00165>
7.92081875395237

$$$$

          11280715162D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    1.1500    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292    1.4958    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1500    0.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    2.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917    2.7083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1625    3.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917    4.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6417    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708    3.6583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6417    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500    3.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1625    1.1958    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4583   -0.2042    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.7458   -1.6042    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1958   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    3.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3250    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8750    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2833   -0.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5500   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4875   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  7  2  0     0  0
  9 21  2  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  4  1  0     0  0
 13 10  2  0     0  0
 14 13  1  0     0  0
 15  6  2  0     0  0
 16 11  1  0     0  0
 17 22  1  0     0  0
 18 24  1  0     0  0
 19 20  1  0     0  0
 20 18  1  0     0  0
 21 15  1  0     0  0
 22 27  2  0     0  0
 23  5  1  0     0  0
 24 17  1  0     0  0
 25 16  1  0     0  0
 26 16  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 18  1  0     0  0
 30 19  1  0     0  0
 31 19  1  0     0  0
  4  3  2  0     0  0
  8  9  1  0     0  0
 14 12  2  0     0  0
 22 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
9

><pIC50 value against TTDC00165>
6.82390874094432

$$$$

  SciTegic01161211252D

 21 23  0  0  0  0            999 V2000
   -5.2035   -5.4585    0.0000 C   0  0
   -5.2048   -6.2860    0.0000 C   0  0
   -4.4918   -6.6989    0.0000 N   0  0
   -3.7725   -6.2856    0.0000 C   0  0
   -3.7756   -5.4545    0.0000 N   0  0
   -4.4938   -5.0457    0.0000 C   0  0
   -3.0577   -6.6974    0.0000 N   0  0
   -2.3436   -6.2843    0.0000 C   0  0
   -1.6311   -6.7010    0.0000 C   0  0
   -0.9176   -6.2886    0.0000 C   0  0
   -0.9179   -5.4627    0.0000 C   0  0
   -1.6377   -5.0511    0.0000 C   0  0
   -2.3484   -5.4659    0.0000 C   0  0
   -4.4976   -4.2207    0.0000 C   0  0
   -3.8310   -3.7321    0.0000 S   0  0
   -4.0896   -2.9488    0.0000 C   0  0
   -4.9147   -2.9526    0.0000 N   0  0
   -5.1658   -3.7383    0.0000 C   0  0
   -5.8848   -4.1432    0.0000 C   0  0
   -3.6079   -2.2790    0.0000 C   0  0
   -0.2044   -5.0487    0.0000 N   0  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
M  END

><pIC50 value against TTDC00088>
6.77469071827414

><pIC50 value against TTDC00165>
6.09312646527793

$$$$

  CDK    9/16/09,10:4

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.9767   -6.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756   -7.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -7.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -6.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032   -6.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066   -7.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -7.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454   -7.2530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -6.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185   -6.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548   -6.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276   -8.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140   -5.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259   -4.7640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -5.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540   -4.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9702   -5.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6816   -4.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6775   -3.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9560   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477   -3.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3977   -5.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3887   -3.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1056   -3.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 19 23  1  0  0  0  0 
  9 11  2  0  0  0  0 
 23 24  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.16115090926275

><pIC50 value against TTDC00165>
6.72124639904717

$$$$

          11280715472D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -1.5375   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -1.4250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2500   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708   -1.0125    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5375   -0.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5375   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8167   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2583   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -2.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8208    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3750   -1.7292    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.6833   -0.6000    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.5583   -0.3000    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3125   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.4583    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.1083   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  8 15  1  0     0  0
  9  3  2  0     0  0
 10 16  2  0     0  0
 11 12  2  0     0  0
 12 10  1  0     0  0
 13  6  1  0     0  0
 14  4  1  0     0  0
 15 22  2  0     0  0
 16 17  1  0     0  0
 17 14  1  0     0  0
 18 13  2  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21  5  1  0     0  0
 22 23  1  0     0  0
 23 17  2  0     0  0
 24 18  1  0     0  0
 25 13  1  0     0  0
 26 18  1  0     0  0
 27 25  2  0     0  0
 28 27  1  0     0  0
  4  7  2  0     0  0
 26 28  2  0     0  0
 15 10  1  0     0  0
 11  8  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00165>
7.53760200210104

$$$$

  CDK    9/16/09,10:4

 32 36  0  0  0  0  0  0  0  0999 V2000
   -2.3429  -17.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441  -17.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293  -18.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311  -16.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158  -17.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123  -17.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933  -18.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271  -17.8848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237  -17.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001  -16.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368  -16.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910  -19.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046  -15.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076  -15.3946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242  -15.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364  -15.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528  -15.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645  -15.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604  -14.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387  -14.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300  -14.5654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810  -15.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713  -14.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272  -14.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750  -13.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577  -13.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519  -13.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580  -16.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444  -15.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514  -15.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637  -16.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115  -16.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 11  2  0  0  0  0 
  7 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 23  2  0  0  0  0 
 19 23  1  0  0  0  0 
 28 29  1  0  0  0  0 
 10 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  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 28  1  0  0  0  0 
  1 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.88605664769316

><pIC50 value against TTDC00165>
8.30102999566398

$$$$

  CDK    9/16/09,10:4

 25 27  0  0  0  0  0  0  0  0999 V2000
   -4.4150  -12.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162  -13.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018  -13.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036  -11.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888  -12.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853  -13.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667  -13.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468  -13.1519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502  -12.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735  -11.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375  -11.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644  -14.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780  -11.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663  -10.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501  -11.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1384  -10.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776  -11.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888  -10.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847   -9.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -9.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448   -9.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049  -11.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -9.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127   -9.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1291  -11.9168    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 19 23  1  0  0  0  0 
  9 11  2  0  0  0  0 
 23 24  1  0  0  0  0 
  1 25  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.18045606445813

><pIC50 value against TTDC00165>
6.76955107862173

$$$$

          11280715272D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    6.1917   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0500   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -2.2375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9125   -3.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3375   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -1.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0417   -0.5875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3292   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -5.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -5.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6250   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4667   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6250   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  4  1  0     0  0
  8  3  2  0     0  0
  9  6  1  0     0  0
 10  6  1  0     0  0
 11  1  1  0     0  0
 12  9  2  0     0  0
 13 10  1  0     0  0
 14 18  1  0     0  0
 15 10  1  0     0  0
 16 13  1  0     0  0
 17  7  2  0     0  0
 18 15  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 13  1  0     0  0
 22 11  1  0     0  0
 23 11  1  0     0  0
 24 14  1  0     0  0
 25 23  1  0     0  0
 26 22  1  0     0  0
 27 25  1  0     0  0
  7  3  1  0     0  0
 27 26  1  0     0  0
  8 12  1  0     0  0
 14 16  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.01367622294924

><pIC50 value against TTDC00165>
5.43179827593301

$$$$

          11280715322D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    2.6000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3250   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6125   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13  3  2  0     0  0
 14 12  2  0     0  0
 15 11  1  0     0  0
 16 11  2  0     0  0
 17  7  2  0     0  0
 18 16  1  0     0  0
 19 15  2  0     0  0
 20  9  1  0     0  0
 21 18  2  0     0  0
 22 17  1  0     0  0
 23 12  1  0     0  0
 24 21  1  0     0  0
 25 24  1  0     0  0
  8  4  1  0     0  0
  7  5  1  0     0  0
 22 20  2  0     0  0
 21 19  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.55284196865778

><pIC50 value against TTDC00165>
6.19382002601611

$$$$

          11280715062D 1   1.00000     0.00000     0

 37 43  0     1  0            999 V2000
    0.3167    3.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    3.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    3.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1083    1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6000    3.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333    2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292    3.9458    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7000    3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    5.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7750    4.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6083    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    3.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1500   -0.6625    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1833   -1.4792    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.2583   -3.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7167    4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9125   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5250   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9583   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3000   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2583    3.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 13  2  0     0  0
 19  6  2  0     0  0
 20  5  2  0     0  0
 21 12  1  0     0  0
 22 17  2  0     0  0
 23 11  1  0     0  0
 24 36  1  0     0  0
 25 24  1  6     0  0
 26 30  1  0     0  0
 27 14  1  0     0  0
 28 25  1  0     0  0
 29 25  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 26 32  1  1     0  0
 33 23  2  0     0  0
 34 33  1  0     0  0
 35 21  1  0     0  0
 36 37  1  0     0  0
 37 35  1  0     0  0
  6  7  1  0     0  0
 12  8  1  0     0  0
  9 10  2  0     0  0
 34 21  2  0     0  0
 22 18  1  0     0  0
 16 15  2  0     0  0
 31 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.98716277529483

><pIC50 value against TTDC00165>
7.72124639904717

$$$$

          11280715432D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    2.5750    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1417    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -2.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1417   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5750    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2875   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -3.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917    0.2833    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2792    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -1.3667    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2833   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
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  5 12  2  0     0  0
  6  5  1  0     0  0
  7 10  2  0     0  0
  8 15  2  0     0  0
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 10 14  1  0     0  0
 11  3  1  0     0  0
 12 21  1  0     0  0
 13  4  2  0     0  0
 14 11  1  0     0  0
 15  9  1  0     0  0
 16 25  1  0     0  0
 17  4  1  0     0  0
 18  9  1  0     0  0
 19 18  2  0     0  0
 20  7  1  0     0  0
 21 14  2  0     0  0
 22 13  1  0     0  0
 23  6  1  0     0  0
 24  6  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27 17  1  0     0  0
 28 17  1  0     0  0
 29 22  1  0     0  0
 30 28  1  0     0  0
 31 27  1  0     0  0
 13 19  1  0     0  0
  3  8  1  0     0  0
 30 31  1  0     0  0
  7  5  1  0     0  0
 26 16  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.20760831050175

><pIC50 value against TTDC00165>
8.39794000867204

$$$$

  SciTegic01161211243D

 31 34  0  0  0  0            999 V2000
    0.2664  -11.7392    0.0000 C   0  0
    0.7370  -12.4168    0.0000 N   0  0
    0.7655  -11.0823    0.0000 C   0  0
    1.5445  -11.3538    0.0000 N   0  0
    1.5266  -12.1773    0.0000 C   0  0
    2.2298  -12.6027    0.0000 C   0  0
    2.2614  -10.9573    0.0000 C   0  0
    0.3458  -10.3625    0.0000 C   0  0
    0.7623   -9.6396    0.0000 C   0  0
    0.3434   -8.9203    0.0000 C   0  0
   -0.4907   -8.9234    0.0000 N   0  0
   -0.9041   -9.6518    0.0000 C   0  0
   -0.4827  -10.3681    0.0000 N   0  0
   -1.7290   -9.6582    0.0000 N   0  0
   -2.1360  -10.3759    0.0000 C   0  0
   -2.9612  -10.3780    0.0000 C   0  0
   -3.3680  -11.0948    0.0000 C   0  0
   -2.9499  -11.8070    0.0000 C   0  0
   -2.1207  -11.7979    0.0000 C   0  0
   -1.7176  -11.0806    0.0000 C   0  0
   -3.3559  -12.5252    0.0000 S   0  0
   -3.7750  -13.2375    0.0000 C   0  0
   -2.6413  -12.9374    0.0000 O   0  0
   -4.0698  -12.1118    0.0000 O   0  0
   -4.6000  -13.2307    0.0000 C   0  0
   -5.0834  -12.5566    0.0000 C   0  0
   -5.8701  -12.8050    0.0000 C   0  0
   -5.8769  -13.6301    0.0000 C   0  0
   -5.0944  -13.8913    0.0000 O   0  0
    2.9681  -11.3829    0.0000 C   0  0
    2.2766  -10.1325    0.0000 C   0  0
 14 15  1  0
  3  1  2  0
 15 16  2  0
  3  8  1  0
 16 17  1  0
  1  2  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 18 21  1  0
  4  5  1  0
 21 22  1  0
 10 11  2  0
 21 23  2  0
  2  5  2  0
 21 24  2  0
 11 12  1  0
 22 25  1  0
 25 26  1  0
  5  6  1  0
 12 13  2  0
 13  8  1  0
  4  3  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 12 14  1  0
  7 30  1  0
  7  4  1  0
  7 31  1  0
M  END

><pIC50 value against TTDC00088>
7.88605664769316

><pIC50 value against TTDC00165>
6.27572413039921

$$$$

          11280715552D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   -0.4534  -17.8297    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1677  -17.4098    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8804  -17.8182    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8853  -18.6436    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1713  -19.0588    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4524  -18.6488    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6016  -19.0528    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.3193  -19.4571    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1946  -19.7704    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0098  -18.3359    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2596  -17.4145    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9756  -17.8243    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9753  -18.6511    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6905  -19.0608    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4044  -18.6456    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3986  -17.8163    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6829  -17.4103    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1101  -17.3986    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1210  -19.0544    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1252  -19.8794    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8333  -18.6383    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.1316  -21.5273    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8463  -21.1067    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8389  -20.2839    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5498  -19.8653    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2678  -20.2718    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6949  -19.8831    0.0000 F   0  0  0  0  0  0           0  0  0
  4  7  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  1  6  1  0     0  0
 16 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
  7 10  2  0     0  0
 19 21  2  0     0  0
  3  4  1  0     0  0
 20 22  2  0     0  0
  1 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 26 20  1  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
  1  2  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 22 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.88605664769316

><pIC50 value against TTDC00165>
8.52287874528034

$$$$

  SciTegic          2D

 21 23  0  0  0  0            999 V2000
    2.5820   -6.1716    0.0000 F   0  0
    2.0300   -5.5585    0.0000 C   0  0
    2.6431   -5.0065    0.0000 F   0  0
    1.4169   -6.1106    0.0000 F   0  0
    1.4780   -4.9454    0.0000 C   0  0
    1.7329   -4.1608    0.0000 N   0  0
    1.1809   -3.5477    0.0000 C   0  0
    0.3739   -3.7192    0.0000 N   0  0
   -0.1781   -3.1062    0.0000 C   0  0
    0.0768   -2.3215    0.0000 C   0  0
    0.8838   -2.1500    0.0000 C   0  0
    1.4358   -2.7631    0.0000 N   0  0
    1.1387   -1.3654    0.0000 C   0  0
    0.6538   -0.6979    0.0000 C   0  0
    1.1387   -0.0305    0.0000 N   0  0
    1.9233   -0.2854    0.0000 N   0  0
    2.6378    0.1271    0.0000 N   0  0
    3.3523   -0.2854    0.0000 C   0  0
    3.3523   -1.1104    0.0000 C   0  0
    2.6378   -1.5229    0.0000 C   0  0
    1.9233   -1.1104    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 13 21  2  0
 16 21  1  0
M  END

><pIC50 value against TTDC00088>
6

><pIC50 value against TTDC00165>
6

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDC00088>
7.42021640338319

><pIC50 value against TTDC00165>
6.67162039656126

$$$$

  Mrv0541 04051115152D          

 27 29  0  0  0  0            999 V2000
   -1.4788    3.6993    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    2.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    1.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    1.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    1.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    1.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643   -0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489    0.2418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643   -0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -1.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108   -2.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498   -1.2507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -0.0132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -1.2507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -0.8382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8081   -1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225   -0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    0.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  7  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 17 11  2  0  0  0  0
 12 13  1  0  0  0  0
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 14 13  1  0  0  0  0
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 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
8.39794000867204

><pIC50 value against TTDC00165>
6.07058107428571

$$$$

  SciTegic01181116592D

 27 30  0  0  0  0            999 V2000
   -3.7764  -17.1375    0.0000 N   0  0
   -3.7776  -17.9648    0.0000 C   0  0
   -3.0628  -18.3777    0.0000 N   0  0
   -2.3463  -17.9644    0.0000 C   0  0
   -2.3492  -17.1338    0.0000 C   0  0
   -3.0646  -16.7247    0.0000 C   0  0
   -4.4924  -18.3768    0.0000 N   0  0
   -1.6312  -18.3757    0.0000 C   0  0
   -1.5477  -19.1941    0.0000 C   0  0
   -0.7405  -19.3644    0.0000 N   0  0
   -0.3291  -18.6492    0.0000 N   0  0
   -0.8821  -18.0371    0.0000 C   0  0
   -4.4930  -19.2018    0.0000 C   0  0
   -2.1612  -19.7457    0.0000 C   0  0
   -5.2135  -19.6111    0.0000 N   0  0
   -5.2161  -20.4325    0.0000 C   0  0
   -4.5038  -20.8494    0.0000 C   0  0
   -3.7872  -20.4387    0.0000 C   0  0
   -3.7828  -19.6111    0.0000 C   0  0
   -2.9456  -19.4902    0.0000 C   0  0
   -1.9903  -20.5528    0.0000 C   0  0
   -4.5023  -21.6757    0.0000 N   0  0
   -5.2205  -22.0837    0.0000 C   0  0
   -5.2262  -22.9051    0.0000 C   0  0
   -4.5155  -23.3247    0.0000 N   0  0
   -3.7973  -22.9167    0.0000 C   0  0
   -3.7899  -22.0891    0.0000 C   0  0
  7 13  1  0
  1  2  2  0
  9 14  1  0
 13 15  2  0
  2  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
 13 19  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  4  5  1  0
 14 20  1  0
  2  3  1  0
 14 21  1  0
 22 23  1  0
  5  6  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
  6  1  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 17 22  1  0
M  END

><pIC50 value against TTDC00088>
5.18722029299104

><pIC50 value against TTDC00165>
7.60205999132796

$$$$

          11280715452D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    1.6000   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -2.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3250   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3958   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000    0.6333    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2500    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375    1.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0375   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208    0.6333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3625    0.4333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1125    1.8708    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2500   -0.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9625    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1000   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9625    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6750    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6833    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3833    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3958    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 14  6  1  0     0  0
 15 10  1  0     0  0
 16  3  2  0     0  0
 17 10  2  0     0  0
 18 12  2  0     0  0
 19 12  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22  7  2  0     0  0
 23 25  1  0     0  0
 24 20  1  0     0  0
 25 21  2  0     0  0
 26  9  1  0     0  0
 27 23  1  0     0  0
 28 22  1  0     0  0
 29 19  2  0     0  0
 30 19  1  0     0  0
 31 27  1  0     0  0
 32 29  1  0     0  0
 33 30  2  0     0  0
 34 33  1  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 24 23  2  0     0  0
 28 26  2  0     0  0
 32 34  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
8.15490195998574

$$$$

          11280715162D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    1.5375    0.0250    0.0000 S   0  0  0  0  0  0           0  0  0
    2.2042   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -1.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3875    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9750   -0.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8667   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6458   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8750    0.9458    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0875   -0.2042    0.0000 S   0  0  0  0  0  0           0  0  0
    3.5042    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5333   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6958    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4625    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  7  1  0     0  0
  5  9  2  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  9 15  1  0     0  0
 10  6  2  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13  6  1  0     0  0
 14 19  1  0     0  0
 15 13  1  0     0  0
 16 11  1  0     0  0
 17 16  2  0     0  0
 18 16  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 12  1  0     0  0
 10  3  1  0     0  0
 20 14  2  0     0  0
  4  8  2  0     0  0
M  END

><pIC50 value against TTDC00088>
9

><pIC50 value against TTDC00165>
7.52287874528034

$$$$

          11280715452D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -1.2125    1.6958    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6250    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708    2.3083    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0375    1.6958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -0.3917    0.0000 N   0  3  0  0  0  0           0  0  0
   -2.2958    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9083   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1875   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -0.7917    0.0000 O   0  5  0  0  0  0           0  0  0
    2.6542    0.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2167   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875    2.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5167   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    2.5958    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  1  1  0     0  0
  6 14  1  0     0  0
  7  5  2  0     0  0
  8  2  1  0     0  0
  9  8  2  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
 12  4  2  0     0  0
 13 12  1  0     0  0
 14 20  2  0     0  0
 15 23  1  0     0  0
 16 10  1  0     0  0
 17  6  1  0     0  0
 18  6  2  0     0  0
 19 25  2  0     0  0
 20 26  1  0     0  0
 21  8  1  0     0  0
 22 16  1  0     0  0
 23 21  2  0     0  0
 24 12  1  0     0  0
 25 22  1  0     0  0
 26 22  2  0     0  0
 27 24  1  0     0  0
  2  7  1  0     0  0
 11 13  2  0     0  0
 10 15  2  0     0  0
 19 14  1  0     0  0
M  CHG  2   6   1  17  -1
M  END

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00165>
7

$$$$

  CDK    9/16/09,9:54

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

><pIC50 value against TTDC00088>
5.44369749923271

><pIC50 value against TTDC00165>
5.56863623584101

$$$$

          11280715062D 1   1.00000     0.00000     0

 27 32  0     0  0            999 V2000
    0.6917    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    1.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2667   -2.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9750   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    0.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0750   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    1.1708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4000    0.9958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1458   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  1  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  2  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 13  2  0     0  0
 19  6  2  0     0  0
 20  5  2  0     0  0
 21 11  1  0     0  0
 22 17  2  0     0  0
 23 12  1  0     0  0
 24 21  2  0     0  0
 25 24  1  0     0  0
 26 14  1  0     0  0
 27 24  1  0     0  0
  6  7  1  0     0  0
 12  8  1  0     0  0
  9 10  2  0     0  0
 23 25  2  0     0  0
 18 22  1  0     0  0
 16 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.97061622231479

><pIC50 value against TTDC00165>
6.40560744962457

$$$$

  CDK    9/16/09,10:4

 31 34  0  0  0  0  0  0  0  0999 V2000
   -3.1598   -6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609   -7.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -7.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479   -6.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   -6.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291   -7.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   -7.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895   -7.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -6.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -6.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202   -6.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077   -8.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -5.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091   -4.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076   -5.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198   -4.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364   -5.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -3.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222   -3.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -3.9664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556   -3.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729   -3.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845   -3.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018   -3.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748   -6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9613   -5.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7683   -5.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807   -5.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 19 23  1  0  0  0  0 
  9 11  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  7 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 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 
  1 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.92081875395237

><pIC50 value against TTDC00165>
8.30102999566398

$$$$

          11280715322D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
    4.9625   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -6.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6875   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9750   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -4.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.6750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8167   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8375   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -0.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5958   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875   -1.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2542   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  6  2  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14 10  1  0     0  0
 15 17  1  0     0  0
 16  3  2  0     0  0
 17 12  1  0     0  0
 18 12  2  0     0  0
 19 15  1  0     0  0
 20 15  1  0     0  0
 21  7  2  0     0  0
 22  9  1  0     0  0
 23 28  1  0     0  0
 24 20  1  0     0  0
 25 19  1  0     0  0
 26 24  1  0     0  0
 27 21  1  0     0  0
 28 26  1  0     0  0
  8  5  1  0     0  0
  7  6  1  0     0  0
 13 14  1  0     0  0
 27 22  2  0     0  0
 26 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.25963731050576

><pIC50 value against TTDC00165>
6.36653154442041

$$$$

          05270816392D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    6.2228  -24.0153    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6690  -21.1989    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6676  -22.0289    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3827  -22.4430    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1041  -22.0283    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1010  -21.1949    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3807  -20.7850    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8154  -20.7777    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5340  -21.1878    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5381  -22.0152    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2485  -20.7705    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9670  -21.1807    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2730  -21.4496    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7163  -20.8376    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8628  -22.1682    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0559  -22.0009    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5094  -22.6153    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7687  -23.3974    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5797  -23.5615    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1225  -22.9457    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4052  -23.9405    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0769  -24.6970    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6949  -25.2430    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4051  -24.8239    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3983  -25.6483    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2303  -24.8210    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3769  -19.9576    0.0000 Cl  0  0  0  0  0  0           0  0  0
 15 13  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
  2  3  2  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 18  1  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
  9 11  1  0     0  0
  3  4  1  0     0  0
 11 12  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24  1  1  0     0  0
 12 16  1  0     0  0
 24 25  2  0     0  0
  6  7  2  0     0  0
 24 26  2  0     0  0
  7  2  1  0     0  0
  7 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.61978875828839

><pIC50 value against TTDC00165>
6.05060999335509

$$$$

          11280715162D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    2.3917   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250    0.1208    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1292   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2000    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875   -0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1792   -0.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0542   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4583   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6875    1.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2750   -0.1125    0.0000 S   0  0  0  0  0  0           0  0  0
    7.8042   -2.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0125   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -2.6625    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2750    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3500    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5083    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.6500    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  8  1  0     0  0
  5 10  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  5  1  0     0  0
 10 18  1  0     0  0
 11  3  1  0     0  0
 12  6  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15  7  1  0     0  0
 16 23  1  0     0  0
 17 22  2  0     0  0
 18 15  1  0     0  0
 19 24  1  0     0  0
 20 13  2  0     0  0
 21 12  2  0     0  0
 22 21  1  0     0  0
 23 19  1  0     0  0
 24 17  1  0     0  0
 25 16  1  0     0  0
 26 25  1  0     0  0
 27 14  1  0     0  0
 28 14  1  0     0  0
 29 14  1  0     0  0
 30 16  1  0     0  0
 31 16  1  0     0  0
  7 11  2  0     0  0
 20 17  1  0     0  0
  4  9  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.52287874528034

><pIC50 value against TTDC00165>
7.58502665202918

$$$$

          11280715452D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    2.2042   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -2.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9667   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2667   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625    0.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6167   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250    0.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9792    0.3208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208    0.9083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4333    1.7208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5208   -0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3542   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2125    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0000    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6083    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0000    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3083    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3000    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6083    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6917    2.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792    0.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13 16  1  0     0  0
 14 10  1  0     0  0
 15  3  2  0     0  0
 16 14  1  0     0  0
 17 10  2  0     0  0
 18 13  2  0     0  0
 19 12  2  0     0  0
 20 12  1  0     0  0
 21  7  2  0     0  0
 22 13  1  0     0  0
 23 31  2  0     0  0
 24 29  1  0     0  0
 25 26  1  0     0  0
 26 20  2  0     0  0
 27 19  1  0     0  0
 28  9  1  0     0  0
 29 22  1  0     0  0
 30 32  2  0     0  0
 31 33  1  0     0  0
 32 24  1  0     0  0
 33 24  2  0     0  0
 34 23  1  0     0  0
 35 25  1  0     0  0
 36 21  1  0     0  0
 37 35  1  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 27 25  2  0     0  0
 36 28  2  0     0  0
 30 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00165>
8.04575749056067

$$$$

          11280715062D 1   1.00000     0.00000     0

 28 33  0     0  0            999 V2000
    1.9417    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    2.5333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5792    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -0.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2250    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542    1.2958    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3250    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    2.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8500    2.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0167   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  7  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 13  2  0     0  0
 19 12  1  0     0  0
 20  5  2  0     0  0
 21  4  2  0     0  0
 22 11  1  0     0  0
 23 17  2  0     0  0
 24 19  2  0     0  0
 25 24  1  0     0  0
 26 14  1  0     0  0
 27 25  1  0     0  0
 28 27  1  0     0  0
  5  6  1  0     0  0
 11  8  1  0     0  0
  9 10  2  0     0  0
 25 22  2  0     0  0
 18 23  1  0     0  0
 16 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.65757731917779

><pIC50 value against TTDC00165>
7.65757731917779

$$$$

          11280715462D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    2.7625   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -0.5875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0500   -0.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1917   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -0.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3292    0.6500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2583    1.0583    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1125    0.6458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1083   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9125   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6875    1.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8250    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6875    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  3  2  0     0  0
  7  8  2  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10 14  2  0     0  0
 11 15  1  0     0  0
 12 13  1  0     0  0
 13  9  1  0     0  0
 14  5  1  0     0  0
 15 20  2  0     0  0
 16  2  1  0     0  0
 17  4  2  0     0  0
 18 26  1  0     0  0
 19 12  2  0     0  0
 20 21  1  0     0  0
 21 13  2  0     0  0
 22  7  1  0     0  0
 23 11  1  0     0  0
 24 11  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
 27 16  1  0     0  0
 28 16  1  0     0  0
 29 28  1  0     0  0
 30 27  1  0     0  0
 10  6  1  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 19 15  1  0     0  0
 18 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.39254497678533

><pIC50 value against TTDC00165>
7.56863623584101

$$$$

          11280715432D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    0.5792    1.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1958    0.1833    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1958    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -0.8292    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.0583    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    0.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0583    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7708   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333   -1.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458    1.4208    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.7708   -1.0667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.1292   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4833    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7708    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4833    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -0.8417    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 11  1  0     0  0
  5  1  1  0     0  0
  6 13  1  0     0  0
  7  8  1  0     0  0
  8  4  1  0     0  0
  9  2  1  0     0  0
 10  5  2  0     0  0
 11 12  2  0     0  0
 12  3  1  0     0  0
 13 15  2  0     0  0
 14  5  1  0     0  0
 15 20  1  0     0  0
 16  6  2  0     0  0
 17  6  2  0     0  0
 18  7  1  0     0  0
 19  7  2  0     0  0
 20 14  1  0     0  0
 21  8  2  0     0  0
 22  6  1  0     0  0
 23 18  1  0     0  0
 24 19  1  0     0  0
 25 26  2  0     0  0
 26 30  1  0     0  0
 27 29  2  0     0  0
 28 18  2  0     0  0
 29 19  1  0     0  0
 30 20  2  0     0  0
 10  2  1  0     0  0
  4  9  2  0     0  0
 25 13  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.54363396687096

><pIC50 value against TTDC00165>
5.50307035192679

$$$$

  CDK    9/16/09,10:4

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.0772   -0.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761   -0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7909   -1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7891    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5044   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078   -0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2270   -1.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9474   -0.8942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9439   -0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2201    0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6570    0.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2292   -2.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2156    1.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9278    1.5959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6444    1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3566    1.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0731    1.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7848    1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7807    2.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0589    2.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3503    2.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5012    1.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4922    2.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2095    2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9210    2.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6383    2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3628    0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7746    1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 19 23  1  0  0  0  0 
  9 11  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  7 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1 27  1  0  0  0  0 
 10 13  2  0  0  0  0 
 27 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 27 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.01772876696043

><pIC50 value against TTDC00165>
7.69897000433602

$$$$

  SciTegic          2D

 33 37  0  0  0  0            999 V2000
   -0.0517   -9.6532    0.0000 C   0  0
    0.2033   -8.8685    0.0000 N   0  0
   -0.3488   -8.2554    0.0000 C   0  0
   -0.0938   -7.4708    0.0000 C   0  0
    0.7132   -7.2993    0.0000 N   0  0
    1.2652   -7.9124    0.0000 C   0  0
    1.0102   -8.6970    0.0000 C   0  0
    0.9681   -6.5147    0.0000 C   0  0
    0.4161   -5.9016    0.0000 C   0  0
    0.6710   -5.1170    0.0000 C   0  0
    1.4780   -4.9454    0.0000 C   0  0
    1.7329   -4.1608    0.0000 N   0  0
    1.1809   -3.5477    0.0000 C   0  0
    0.3739   -3.7192    0.0000 N   0  0
   -0.1781   -3.1062    0.0000 C   0  0
    0.0768   -2.3215    0.0000 C   0  0
    0.8838   -2.1500    0.0000 C   0  0
    1.4358   -2.7631    0.0000 N   0  0
    1.1387   -1.3654    0.0000 C   0  0
    0.6538   -0.6979    0.0000 C   0  0
    1.1387   -0.0305    0.0000 N   0  0
    1.9233   -0.2854    0.0000 N   0  0
    2.6378    0.1271    0.0000 N   0  0
    3.3523   -0.2854    0.0000 C   0  0
    3.3523   -1.1104    0.0000 C   0  0
    2.6378   -1.5229    0.0000 C   0  0
    1.9233   -1.1104    0.0000 C   0  0
    2.0300   -5.5585    0.0000 C   0  0
    1.7751   -6.3432    0.0000 C   0  0
    2.3271   -6.9562    0.0000 C   0  0
    2.8791   -7.5693    0.0000 F   0  0
    1.7140   -7.5083    0.0000 F   0  0
    2.9402   -6.4042    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 19 27  2  0
 22 27  1  0
 11 28  1  0
 28 29  2  0
  8 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END

><pIC50 value against TTDC00088>
8.39794000867204

><pIC50 value against TTDC00165>
8.22184874961636

$$$$

          11280715062D 1   1.00000     0.00000     0

 29 34  0     0  0            999 V2000
    1.6667    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.4500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667    1.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8417   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3750   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1083   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  7  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 19  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19 13  2  0     0  0
 20 12  1  0     0  0
 21  5  2  0     0  0
 22  4  2  0     0  0
 23 17  2  0     0  0
 24 25  1  0     0  0
 25 20  2  0     0  0
 26 14  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
  5  6  1  0     0  0
 11  8  1  0     0  0
  9 10  2  0     0  0
 24 18  2  0     0  0
 19 23  1  0     0  0
 16 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.48945498979339

><pIC50 value against TTDC00165>
8

$$$$

          11280715442D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    1.6125    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.5208    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0917    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125    1.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8167    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167    0.9208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5542   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -0.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7500   -0.7250    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.3250    1.7583    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3542   -2.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5042   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4875    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7625    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  8  2  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  9  1  0     0  0
 15  9  2  0     0  0
 16  6  2  0     0  0
 17  3  1  0     0  0
 18 11  1  0     0  0
 19 10  2  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23 11  2  0     0  0
 24 26  2  0     0  0
 25 14  2  0     0  0
 26 15  1  0     0  0
 27 18  2  0     0  0
 28 22  1  0     0  0
 29 23  1  0     0  0
 30 29  2  0     0  0
  5  4  2  0     0  0
 12 13  2  0     0  0
 27 30  1  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.16749108729376

><pIC50 value against TTDC00165>
5.70487291474781

$$$$

          11280715062D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
    1.4792    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    2.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0542   -0.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7625    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    1.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8625    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    2.6708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3875    2.4958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4458   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875   -3.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8792    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6833   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 13  2  0     0  0
 19  6  2  0     0  0
 20  5  2  0     0  0
 21 12  1  0     0  0
 22 17  2  0     0  0
 23 11  1  0     0  0
 24 30  1  0     0  0
 25 14  1  0     0  0
 26 28  1  0     0  0
 27 23  2  0     0  0
 28 21  1  0     0  0
 29 27  1  0     0  0
 30 26  1  0     0  0
 31 24  1  0     0  0
 32 24  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
  6  7  1  0     0  0
 12  8  1  0     0  0
  9 10  2  0     0  0
 29 21  2  0     0  0
 18 22  1  0     0  0
 16 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.82390874094432

><pIC50 value against TTDC00165>
7.61978875828839

$$$$

          11280715472D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    1.4875   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -1.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7667   -1.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9125   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0542    0.1625    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5375    0.5708    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3958    0.1583    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3875   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -1.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6292   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9708    1.3958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1083    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    0.5750    0.0000 Br  0  0  0  0  0  0           0  0  0
   -2.8208   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2500    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5375    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9708    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2500    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  3  2  0     0  0
  7  8  2  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10 14  2  0     0  0
 11 15  1  0     0  0
 12 13  1  0     0  0
 13  9  1  0     0  0
 14  5  1  0     0  0
 15 21  2  0     0  0
 16  2  1  0     0  0
 17  4  2  0     0  0
 18 26  1  0     0  0
 19 12  2  0     0  0
 20  7  1  0     0  0
 21 22  1  0     0  0
 22 13  2  0     0  0
 23 11  1  0     0  0
 24 11  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
 27 16  1  0     0  0
 28 16  1  0     0  0
 29 28  1  0     0  0
 30 27  1  0     0  0
 10  6  1  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 19 15  1  0     0  0
 18 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.21824462534753

><pIC50 value against TTDC00165>
7.79588001734407

$$$$

          11280715432D 1   1.00000     0.00000     0

 37 43  0     0  0            999 V2000
    1.0792    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -0.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6167    3.1583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4000    1.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2167    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -1.5375    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9625    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3000    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -2.9625    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1458   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    2.9958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8333    2.8583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4292    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -4.4000    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 10  1  0     0  0
  8  5  1  0     0  0
  9  3  1  0     0  0
 10  4  2  0     0  0
 11 12  1  0     0  0
 12 20  1  0     0  0
 13  4  1  0     0  0
 14 13  1  0     0  0
 15 16  1  0     0  0
 16  3  2  0     0  0
 17  9  1  0     0  0
 18 14  2  0     0  0
 19 11  1  0     0  0
 20 18  1  0     0  0
 21  7  1  0     0  0
 22  9  1  0     0  0
 23  5  2  0     0  0
 24  6  2  0     0  0
 25 21  1  0     0  0
 26 11  2  0     0  0
 27 17  1  0     0  0
 28 22  2  0     0  0
 29 28  1  0     0  0
 30 13  2  0     0  0
 31 34  2  0     0  0
 32 19  1  0     0  0
 33 19  1  0     0  0
 34 30  1  0     0  0
 35 33  1  0     0  0
 36 32  1  0     0  0
 37 35  1  0     0  0
  8  6  1  0     0  0
 15 17  2  0     0  0
  7 14  1  0     0  0
 29 27  2  0     0  0
 31 18  1  0     0  0
 12 25  1  0     0  0
 37 36  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.26760624017703

><pIC50 value against TTDC00165>
5.31875876262441

$$$$

  CDK    9/16/09,9:45

 28 31  0  0  0  0  0  0  0  0999 V2000
   13.2545    2.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2545    1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9682    0.7920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9682    2.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6865    2.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6830    1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3949    0.7891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1149    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1185    2.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4019    2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8263    0.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3903   -0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1016   -0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5408    0.7920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8271    1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8309    2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1180    2.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4033    2.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4059    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1194    0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6902    2.4403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6910    3.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9809    3.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.2669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644    2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9791    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5526    3.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6743   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0 
  2 14  1  0  0  0  0 
  2  3  2  0  0  0  0 
 14 15  1  0  0  0  0 
  3  6  1  0  0  0  0 
 15 16  2  0  0  0  0 
  5  4  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5  6  2  0  0  0  0 
  8 11  2  0  0  0  0 
  7 12  1  0  0  0  0 
 21 26  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 18 21  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
7.23657200643706

><pIC50 value against TTDC00165>
7.49485002168009

$$$$

          11280714582D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    8.1667    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917    1.4958    0.0000 S   0  0  0  0  0  0           0  0  0
    7.9500    2.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9750    1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7125    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8417    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500    1.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5500    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292    2.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    1.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0417    1.8083    0.0000 S   0  0  0  0  0  0           0  0  0
    9.3292    3.1250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6667   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3417    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917   -2.4250    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5667    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2417   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3667    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2167   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5917    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2667   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5417   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6000    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6 10  2  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  6  1  0     0  0
 10 18  1  0     0  0
 11  4  1  0     0  0
 12  3  1  0     0  0
 13  5  1  0     0  0
 14  7  1  0     0  0
 15 11  2  0     0  0
 16 21  1  0     0  0
 17 11  1  0     0  0
 18 14  1  0     0  0
 19 16  1  0     0  0
 20 17  1  0     0  0
 21 22  1  0     0  0
 22 25  2  0     0  0
 23 20  1  0     0  0
 24 20  2  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27 33  1  0     0  0
 28 32  1  0     0  0
 29 13  1  0     0  0
 30 13  1  0     0  0
 31 13  1  0     0  0
 32 19  1  0     0  0
 33 19  1  0     0  0
 12  7  2  0     0  0
 26 22  1  0     0  0
  5  9  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.52287874528034

><pIC50 value against TTDC00165>
7

$$$$

  CDK    9/16/09,10:4

 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.6889   -7.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -8.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753   -8.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771   -7.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -7.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -8.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -8.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -8.4652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221   -7.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459   -7.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089   -7.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368   -9.7074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505   -6.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   -5.9748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215   -6.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -5.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -6.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -5.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -5.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -4.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   -5.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354   -6.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035   -7.2293    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264   -4.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277   -4.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103   -3.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046   -3.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 23  1  0  0  0  0 
  9 11  2  0  0  0  0 
 19 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  7 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 13  2  0  0  0  0 
 25 26  2  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 
M  END

><pIC50 value against TTDC00088>
5.32790214206428

><pIC50 value against TTDC00165>
7.22184874961636

$$$$

  SciTegic01181116592D

 28 31  0  0  0  0            999 V2000
    8.3777    1.4375    0.0000 N   0  0
    8.3766    0.6102    0.0000 C   0  0
    9.0914    0.1973    0.0000 N   0  0
    9.8078    0.6106    0.0000 C   0  0
    9.8050    1.4412    0.0000 C   0  0
    9.0896    1.8503    0.0000 C   0  0
    7.6618    0.1982    0.0000 N   0  0
   10.5230    0.1993    0.0000 C   0  0
   10.6065   -0.6191    0.0000 C   0  0
   11.4137   -0.7894    0.0000 N   0  0
   11.8251   -0.0742    0.0000 N   0  0
   11.2720    0.5379    0.0000 C   0  0
    7.6611   -0.6268    0.0000 C   0  0
    6.9407   -1.0361    0.0000 N   0  0
    6.9381   -1.8575    0.0000 C   0  0
    7.6504   -2.2744    0.0000 C   0  0
    8.3670   -1.8637    0.0000 C   0  0
    8.3713   -1.0361    0.0000 C   0  0
    7.6519   -3.1007    0.0000 C   0  0
    6.9337   -3.5087    0.0000 C   0  0
    6.9280   -4.3301    0.0000 C   0  0
    7.6387   -4.7497    0.0000 N   0  0
    8.3569   -4.3417    0.0000 C   0  0
    8.3643   -3.5141    0.0000 C   0  0
    9.9930   -1.1707    0.0000 C   0  0
    9.2085   -0.9152    0.0000 C   0  0
   10.1639   -1.9778    0.0000 C   0  0
   11.4406    1.3455    0.0000 Cl  0  0
 13 14  2  0
  1  2  2  0
  2  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
 13 18  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 20  1  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  9 10  2  0
 10 11  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 16 19  1  0
 11 12  1  0
  9 25  1  0
 12  8  2  0
 25 26  1  0
  6  1  1  0
 25 27  1  0
  7 13  1  0
 12 28  1  0
M  END

><pIC50 value against TTDC00088>
5.6226937489318

><pIC50 value against TTDC00165>
7.92081875395237

$$$$

          11280715442D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    1.9792   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -2.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7042   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3083    2.8208    0.0000 N   0  3  0  0  0  0           0  0  0
   -0.0083   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.3583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8708    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3000    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583    0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5833    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5833    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    0.3583    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5958    3.2333    0.0000 O   0  5  0  0  0  0           0  0  0
    1.7417    0.1625    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0208    3.2208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7333    1.5958    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8708   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292    0.3833    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0208    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2958    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0083    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9 14  1  0     0  0
 10  5  2  0     0  0
 11 12  1  0     0  0
 12 10  1  0     0  0
 13 15  1  0     0  0
 14 18  1  0     0  0
 15 19  1  0     0  0
 16 13  1  0     0  0
 17  6  1  0     0  0
 18 16  2  0     0  0
 19 11  1  0     0  0
 20  9  1  0     0  0
 21  3  2  0     0  0
 22  9  2  0     0  0
 23 11  2  0     0  0
 24 13  2  0     0  0
 25 17  2  0     0  0
 26 17  1  0     0  0
 27  7  2  0     0  0
 28 30  1  0     0  0
 29 25  1  0     0  0
 30 26  2  0     0  0
 31 10  1  0     0  0
 32 28  1  0     0  0
 33 36  1  0     0  0
 34 16  1  0     0  0
 35 27  1  0     0  0
 36 34  2  0     0  0
 37 32  1  0     0  0
  4  8  1  0     0  0
  7  5  1  0     0  0
 29 28  2  0     0  0
 35 31  2  0     0  0
 14 33  2  0     0  0
M  CHG  2   9   1  20  -1
M  END

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00165>
8

$$$$

          11280715462D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    2.7625   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -0.5875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1917   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -0.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1917    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -0.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3292    0.6500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2583    1.0583    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1125    0.6458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1083   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9125   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6875    1.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8250    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042    1.8958    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9708    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6875    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  8  2  0     0  0
  6  1  2  0     0  0
  7  4  2  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10 14  2  0     0  0
 11 15  1  0     0  0
 12 13  1  0     0  0
 13  9  1  0     0  0
 14  6  1  0     0  0
 15 20  2  0     0  0
 16  2  1  0     0  0
 17  3  2  0     0  0
 18 26  1  0     0  0
 19 12  2  0     0  0
 20 22  1  0     0  0
 21  5  1  0     0  0
 22 13  2  0     0  0
 23 11  1  0     0  0
 24 11  1  0     0  0
 25 21  1  0     0  0
 26 24  1  0     0  0
 27 23  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30 25  1  0     0  0
 31 28  1  0     0  0
 32 29  1  0     0  0
 10  7  1  0     0  0
  3  5  1  0     0  0
 31 32  1  0     0  0
 19 15  1  0     0  0
 18 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.42021640338319

><pIC50 value against TTDC00165>
7.88605664769316

$$$$

          11280715322D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    2.1542   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -5.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8417   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1292   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -2.5375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2958   -2.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8000   -1.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5917   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4750   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5625   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12 10  1  0     0  0
 13 12  1  0     0  0
 14  6  1  0     0  0
 15  3  2  0     0  0
 16 10  2  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19  7  2  0     0  0
 20 21  2  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23  9  1  0     0  0
 24 20  1  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27 19  1  0     0  0
 28 24  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
  4  8  1  0     0  0
  5  7  1  0     0  0
 20 22  1  0     0  0
 23 27  2  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.82390874094432

><pIC50 value against TTDC00165>
7.92081875395237

$$$$

  CDK    9/16/09,9:45

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.6964    1.9730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827    0.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827    2.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646    1.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    0.7294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637    1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491    2.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750    0.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099    0.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198    1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5472    1.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5445    1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8312    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5  6  2  0  0  0  0 
  8 11  2  0  0  0  0 
  7 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  4  2  0  0  0  0 
  2 14  1  0  0  0  0 
  2  3  2  0  0  0  0 
 14 15  1  0  0  0  0 
  3  6  1  0  0  0  0 
 15 16  2  0  0  0  0 
  5  4  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.88941028970075

><pIC50 value against TTDC00165>
6.20760831050175

$$$$

          11280715062D 1   1.00000     0.00000     0

 27 32  0     0  0            999 V2000
    1.9417    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    2.5333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5792    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -0.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2250    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542    1.2958    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3250    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    2.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8500    2.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0167   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  7  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 13  2  0     0  0
 19 12  1  0     0  0
 20  5  2  0     0  0
 21  4  2  0     0  0
 22 11  1  0     0  0
 23 17  2  0     0  0
 24 19  2  0     0  0
 25 24  1  0     0  0
 26 14  1  0     0  0
 27 25  1  0     0  0
  5  6  1  0     0  0
 11  8  1  0     0  0
  9 10  2  0     0  0
 22 25  2  0     0  0
 18 23  1  0     0  0
 16 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.49485002168009

><pIC50 value against TTDC00165>
7.74472749489669

$$$$

  CDK    9/16/09,10:4

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.1637   -5.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625   -6.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8769   -7.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8752   -5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5900   -5.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5935   -6.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3121   -7.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0320   -6.8230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0286   -5.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3053   -5.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7413   -5.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3144   -8.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3008   -4.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0125   -4.3343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7287   -4.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4404   -4.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1564   -4.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8676   -4.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8635   -3.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1423   -3.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4340   -3.5057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5837   -4.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496   -5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -5.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8613   -4.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0403   -6.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5717   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2887   -3.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9994   -3.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942   -2.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2724   -1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5647   -2.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 23  1  0  0  0  0 
  9 11  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
  7 12  2  0  0  0  0 
 23 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 13  2  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
  1  2  2  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
 19 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.58502665202918

><pIC50 value against TTDC00165>
7.52287874528034

$$$$
