
          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 TTDC00166>
5.95546023960759

><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 TTDC00166>
5.88605664769316

><pIC50 value against TTDC00165>
7.95860731484177

$$$$

          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 TTDC00166>
6.62160209905186

><pIC50 value against TTDC00165>
6.08249449044745

$$$$

          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 TTDC00166>
6.01322826573375

><pIC50 value against TTDC00165>
5.66554624884907

$$$$

          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 TTDC00166>
5.7856861025756

><pIC50 value against TTDC00165>
6.13430394008393

$$$$

  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 TTDC00166>
6.69897000433602

><pIC50 value against TTDC00165>
5.84771165561694

$$$$

  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 TTDC00166>
5.76396685288236

><pIC50 value against TTDC00165>
7.11918640771921

$$$$

          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 TTDC00166>
7.39794000867204

><pIC50 value against TTDC00165>
5.88605664769316

$$$$

          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 TTDC00166>
7.24412514432751

><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 TTDC00166>
6.35654732351381

><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 TTDC00166>
5.70553377383841

><pIC50 value against TTDC00165>
7.2839966563652

$$$$

          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 TTDC00166>
6.09636748391576

><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 TTDC00166>
6.04143611677803

><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 TTDC00166>
7.39794000867204

><pIC50 value against TTDC00165>
6.16115090926275

$$$$

          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 TTDC00166>
6.12901118623942

><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 TTDC00166>
7.3767507096021

><pIC50 value against TTDC00165>
5.65757731917779

$$$$

          11280714442D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    4.8125   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5250   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -5.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5167   -0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6625   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6667   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -1.5667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9542   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  7  1  0     0  0
 10  9  2  0     0  0
 11  3  1  0     0  0
 12  7  1  0     0  0
 13 12  2  0     0  0
 14 19  1  0     0  0
 15  5  2  0     0  0
 16 11  1  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19 17  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22 16  1  0     0  0
 23 11  2  0     0  0
 24 14  1  0     0  0
 25 16  2  0     0  0
 26 23  1  0     0  0
 27 26  2  0     0  0
 10  8  1  0     0  0
  5  6  1  0     0  0
 14 18  1  0     0  0
 27 25  1  0     0  0
M  END

><pIC50 value against TTDC00166>
5.63827216398241

><pIC50 value against TTDC00165>
5.74472749489669

$$$$

          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 TTDC00166>
6.09691001300806

><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 TTDC00166>
6.65757731917779

><pIC50 value against TTDC00165>
5.88605664769316

$$$$

          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 TTDC00166>
7.46852108295774

><pIC50 value against TTDC00165>
5.97881070093006

$$$$

  SciTegic02271217242D

 28 30  0  0  0  0            999 V2000
   -1.8931  -10.2416    0.0000 N   0  0
   -1.8943  -11.0690    0.0000 C   0  0
   -1.1794  -11.4819    0.0000 N   0  0
   -1.1812   -9.8289    0.0000 C   0  0
   -0.4659  -10.2380    0.0000 C   0  0
   -0.4656  -11.0690    0.0000 C   0  0
    0.3249  -11.3256    0.0000 N   0  0
    0.8132  -10.6531    0.0000 C   0  0
    0.3244   -9.9810    0.0000 N   0  0
   -1.1837   -9.0039    0.0000 N   0  0
   -0.4705   -8.5892    0.0000 C   0  0
   -0.4729   -7.7642    0.0000 C   0  0
    0.5800  -12.1102    0.0000 C   0  0
    0.0281  -12.7234    0.0000 C   0  0
    1.3870  -12.2815    0.0000 C   0  0
   -2.6091  -11.4809    0.0000 N   0  0
   -3.3232  -11.0679    0.0000 C   0  0  1  0  0  0
   -4.0380  -11.4798    0.0000 C   0  0
   -3.3225  -10.2429    0.0000 C   0  0
   -4.0367   -9.8298    0.0000 C   0  0
   -4.7521  -11.0667    0.0000 O   0  0
    0.2458   -7.3520    0.0000 C   0  0
    0.2436   -6.5278    0.0000 N   0  0
   -0.4726   -6.1166    0.0000 C   0  0
   -1.1882   -6.5357    0.0000 C   0  0
   -1.1826   -7.3585    0.0000 C   0  0
   -4.0386  -12.3048    0.0000 C   0  0
   -4.7583  -11.8875    0.0000 C   0  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 13 15  1  0
  5  4  2  0
  2 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  1
  9  5  1  0
 19 20  1  0
  4  1  1  0
 18 21  1  0
  4 10  1  0
 12 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 12  1  0
  2  3  1  0
 18 27  1  0
  7 13  1  0
 18 28  1  0
M  END

><pIC50 value against TTDC00166>
5.20760831050175

><pIC50 value against TTDC00165>
5.1249387366083

$$$$

          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 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
  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 TTDC00166>
7.69897000433602

><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
    0.5706    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    0.7785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    2.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851    1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284    0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -1.1834   -0.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453   -1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523   -1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043   -0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996   -0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -0.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -1.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996   -2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851   -1.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851   -0.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141    0.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -0.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384    1.1910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285   -0.4590    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706   -0.4590    0.0000 F   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
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 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 TTDC00166>
6.48678239993206

><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
    6.9512  -20.7318    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6692  -21.1416    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6733  -21.9683    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3830  -20.7247    0.0000 N   0  0  0  0  0  0           0  0  0
    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
    9.8495  -20.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9960  -22.1211    0.0000 C   0  0  0  0  0  0           0  0  0
    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
    8.9029  -23.3493    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7130  -23.5132    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2555  -22.8979    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5406  -23.8919    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2126  -24.6477    0.0000 C   0  0  0  0  0  0           0  0  0
    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
    8.5328  -25.5982    0.0000 O   0  0  0  0  0  0           0  0  0
    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 TTDC00166>
6.69897000433602

><pIC50 value against TTDC00165>
5.85387196432176

$$$$

          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 TTDC00166>
5.23351279376031

><pIC50 value against TTDC00165>
6.31785492362617

$$$$

          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 TTDC00166>
6.52287874528034

><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 TTDC00166>
7.95860731484177

><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 TTDC00166>
5.71669877129645

><pIC50 value against TTDC00165>
5.40340290437354

$$$$

          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 TTDC00166>
7.30102999566398

><pIC50 value against TTDC00165>
5.39794000867204

$$$$

          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 TTDC00166>
7.36653154442041

><pIC50 value against TTDC00165>
7.79588001734407

$$$$

  SciTegic02271217242D

 27 29  0  0  0  0            999 V2000
   -1.4848   -1.7125    0.0000 N   0  0
   -1.4859   -2.5398    0.0000 C   0  0
   -0.7711   -2.9527    0.0000 N   0  0
   -0.7729   -1.2997    0.0000 C   0  0
   -0.0575   -1.7088    0.0000 C   0  0
   -0.0573   -2.5399    0.0000 C   0  0
    0.7332   -2.7965    0.0000 N   0  0
    1.2215   -2.1240    0.0000 C   0  0
    0.7328   -1.4518    0.0000 N   0  0
   -0.7754   -0.4747    0.0000 N   0  0
   -0.0621   -0.0601    0.0000 C   0  0
   -0.0646    0.7649    0.0000 C   0  0
    0.9883   -3.5810    0.0000 C   0  0
    0.4365   -4.1943    0.0000 C   0  0
    1.7954   -3.7523    0.0000 C   0  0
   -2.2007   -2.9518    0.0000 N   0  0
   -2.9149   -2.5387    0.0000 C   0  0  2  0  0  0
   -3.6297   -2.9506    0.0000 C   0  0
   -2.9142   -1.7137    0.0000 C   0  0
   -3.6284   -1.3006    0.0000 C   0  0
   -4.3438   -2.5376    0.0000 O   0  0
    0.6541    1.1771    0.0000 C   0  0
    0.6520    2.0014    0.0000 C   0  0
   -0.0643    2.4126    0.0000 C   0  0
   -0.7799    1.9935    0.0000 C   0  0
   -0.7742    1.1706    0.0000 C   0  0
   -3.6303   -3.7756    0.0000 C   0  0
  7 13  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 13 15  1  0
  5  4  2  0
  2 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  6
  9  5  1  0
 19 20  1  0
  4  1  1  0
 18 21  1  0
  4 10  1  0
 12 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 12  1  0
  2  3  1  0
 18 27  1  0
M  END

><pIC50 value against TTDC00166>
5.03151705144606

><pIC50 value against TTDC00165>
5.04575749056067

$$$$

          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 TTDC00166>
7.17392519729917

><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 TTDC00166>
6.74472749489669

><pIC50 value against TTDC00165>
5.52287874528034

$$$$

  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 TTDC00166>
7

><pIC50 value against TTDC00165>
5.69897000433602

$$$$

          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 TTDC00166>
6.11861534322943

><pIC50 value against TTDC00165>
9

$$$$

          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 TTDC00166>
7.22184874961636

><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 TTDC00166>
6.06550154875643

><pIC50 value against TTDC00165>
5.18045606445813

$$$$

  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 TTDC00166>
7.09691001300806

><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 TTDC00166>
6.26760624017703

><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 TTDC00166>
5.71219827006977

><pIC50 value against TTDC00165>
8.52287874528034

$$$$

          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 TTDC00166>
7.22184874961636

><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 TTDC00166>
7.03151705144607

><pIC50 value against TTDC00165>
5.98589967848038

$$$$

          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 TTDC00166>
6.23657200643706

><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 TTDC00166>
6.72124639904717

><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 TTDC00166>
5.20760831050175

><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 TTDC00166>
6.97881070093006

><pIC50 value against TTDC00165>
6.10457745396059

$$$$

  SciTegic01161211252D

 23 25  0  0  0  0            999 V2000
   10.4546  -11.6565    0.0000 O   0  0
    9.6699  -11.9135    0.0000 C   0  0  2  0  0  0
    8.9983  -11.4242    0.0000 C   0  0  1  0  0  0
    8.9983  -10.5992    0.0000 O   0  0
    8.3284  -11.9150    0.0000 C   0  0  2  0  0  0
    7.5436  -11.6580    0.0000 O   0  0
    8.5836  -12.7026    0.0000 C   0  0  1  0  0  0
    9.4107  -12.7049    0.0000 O   0  0
    8.0981  -13.3717    0.0000 C   0  0
   11.7325  -13.3675    0.0000 C   0  0
   11.0669  -12.2098    0.0000 N   0  0
   10.9815  -13.0358    0.0000 C   0  0
   11.8728  -12.0416    0.0000 C   0  0
   12.2857  -12.7555    0.0000 C   0  0
   13.1100  -12.7545    0.0000 C   0  0
   13.5228  -12.0411    0.0000 N   0  0
   13.1062  -11.3219    0.0000 C   0  0
   12.2840  -11.3281    0.0000 N   0  0
   11.9074  -14.1730    0.0000 C   0  0
   11.3234  -14.7570    0.0000 O   0  0
   10.2655  -13.4484    0.0000 Br  0  0
    8.4306  -14.1266    0.0000 O   0  0
   12.7023  -14.3882    0.0000 N   0  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  7  9  1  1
  2  8  1  0
 10 14  1  0
 13 11  1  0
 12 10  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 10 19  1  0
 11 12  1  0
 19 20  2  0
 12 21  1  0
  1 11  1  0
  2  1  1  1
  9 22  1  0
 19 23  1  0
M  END

><pIC50 value against TTDC00166>
5.01772876696043

><pIC50 value against TTDC00165>
5.05551732784983

$$$$

          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 TTDC00166>
7.15490195998574

><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 TTDC00166>
6.2839966563652

><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 TTDC00166>
7.82390874094432

><pIC50 value against TTDC00165>
6.58502665202918

$$$$

  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 TTDC00166>
6.41793663708829

><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
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 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 TTDC00166>
7.39794000867204

><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 TTDC00166>
6.55595520408192

><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 TTDC00166>
6.52287874528034

><pIC50 value against TTDC00165>
7.09691001300806

$$$$

          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 TTDC00166>
6.35654732351381

><pIC50 value against TTDC00165>
5.38721614328026

$$$$

          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 TTDC00166>
6.09691001300806

><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 TTDC00166>
5.51884412917197

><pIC50 value against TTDC00165>
6.88605664769316

$$$$

  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 TTDC00166>
5.22184874961636

><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 TTDC00166>
7.72124639904717

><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 TTDC00166>
6.1511952989482

><pIC50 value against TTDC00165>
6.1765257708297

$$$$

          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 TTDC00166>
8

><pIC50 value against TTDC00165>
6.63264407897398

$$$$

  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 TTDC00166>
5.05556668229979

><pIC50 value against TTDC00165>
7.76955107862173

$$$$

          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 TTDC00166>
8.39794000867204

><pIC50 value against TTDC00165>
8.04575749056067

$$$$

          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 TTDC00166>
8.04575749056067

><pIC50 value against TTDC00165>
5.7281583934635

$$$$

          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 TTDC00166>
5.58252830679671

><pIC50 value against TTDC00165>
8.30102999566398

$$$$

          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 TTDC00166>
5.77806440017199

><pIC50 value against TTDC00165>
6.57348873863543

$$$$

          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 TTDC00166>
8.22184874961636

><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 TTDC00166>
6.72124639904717

><pIC50 value against TTDC00165>
7.22184874961636

$$$$

          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 TTDC00166>
6.87942606879415

><pIC50 value against TTDC00165>
9

$$$$

          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 TTDC00166>
6.95860731484177

><pIC50 value against TTDC00165>
5.35556141053216

$$$$

          11280714442D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    3.1292   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4125   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -2.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1292   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1292   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375    0.8833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9792   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7042   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    0.8833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9750   -0.3500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.2667   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  2  2  0     0  0
  9  5  1  0     0  0
 10  5  1  0     0  0
 11 10  1  0     0  0
 12  9  2  0     0  0
 13  3  1  0     0  0
 14 20  1  0     0  0
 15 11  1  0     0  0
 16 10  1  0     0  0
 17  6  2  0     0  0
 18 13  1  0     0  0
 19 11  2  0     0  0
 20 16  1  0     0  0
 21  8  1  0     0  0
 22  9  1  0     0  0
 23 18  1  0     0  0
 24 13  2  0     0  0
 25 14  1  0     0  0
 26 18  2  0     0  0
 27 24  1  0     0  0
 28 27  2  0     0  0
 12  8  1  0     0  0
  6  7  1  0     0  0
 15 14  1  0     0  0
 28 26  1  0     0  0
M  END

><pIC50 value against TTDC00166>
5

><pIC50 value against TTDC00165>
5.09691001300806

$$$$

          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 TTDC00166>
6.98296666070122

><pIC50 value against TTDC00165>
6.09151498112135

$$$$

  SciTegic02271217242D

 28 30  0  0  0  0            999 V2000
    6.1944  -10.5833    0.0000 N   0  0
    6.1932  -11.4107    0.0000 C   0  0
    6.9081  -11.8235    0.0000 N   0  0
    6.9063  -10.1705    0.0000 C   0  0
    7.6216  -10.5797    0.0000 C   0  0
    7.6219  -11.4107    0.0000 C   0  0
    8.4124  -11.6673    0.0000 N   0  0
    8.9007  -10.9948    0.0000 C   0  0
    8.4119  -10.3227    0.0000 N   0  0
    6.9038   -9.3455    0.0000 N   0  0
    7.6170   -8.9309    0.0000 C   0  0
    7.6146   -8.1059    0.0000 C   0  0
    8.6675  -12.4519    0.0000 C   0  0
    8.1156  -13.0651    0.0000 C   0  0
    9.4745  -12.6232    0.0000 C   0  0
    5.4785  -11.8226    0.0000 N   0  0
    4.7643  -11.4095    0.0000 C   0  0  2  0  0  0
    4.0495  -11.8215    0.0000 C   0  0
    4.7650  -10.5845    0.0000 C   0  0
    4.0508  -10.1715    0.0000 C   0  0
    3.3354  -11.4084    0.0000 O   0  0
    8.3333   -7.6937    0.0000 C   0  0
    8.3312   -6.8695    0.0000 C   0  0
    7.6149   -6.4583    0.0000 C   0  0
    6.8993   -6.8773    0.0000 C   0  0
    6.9049   -7.7002    0.0000 C   0  0
    4.0489  -12.6465    0.0000 C   0  0
    3.3292  -12.2292    0.0000 C   0  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 13 15  1  0
  5  4  2  0
  2 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  6
  9  5  1  0
 19 20  1  0
  4  1  1  0
 18 21  1  0
  4 10  1  0
 12 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 12  1  0
  2  3  1  0
 18 27  1  0
  7 13  1  0
 18 28  1  0
M  END

><pIC50 value against TTDC00166>
5.04095860767891

><pIC50 value against TTDC00165>
5.07058107428571

$$$$

          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 TTDC00166>
7.30102999566398

><pIC50 value against TTDC00165>
5.52287874528034

$$$$

  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 TTDC00166>
6.03151705144607

><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 TTDC00166>
7.88605664769316

><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 TTDC00166>
7.65757731917779

><pIC50 value against TTDC00165>
6.52287874528034

$$$$

  SciTegic02271217242D

 27 29  0  0  0  0            999 V2000
    5.2277  -19.9208    0.0000 N   0  0
    5.2266  -20.7482    0.0000 C   0  0
    5.9414  -21.1610    0.0000 N   0  0
    5.9396  -19.5080    0.0000 C   0  0
    6.6550  -19.9172    0.0000 C   0  0
    6.6552  -20.7482    0.0000 C   0  0
    7.4457  -21.0048    0.0000 N   0  0
    7.9340  -20.3323    0.0000 C   0  0
    7.4453  -19.6602    0.0000 N   0  0
    5.9371  -18.6830    0.0000 N   0  0
    6.6504  -18.2684    0.0000 C   0  0
    6.6479  -17.4434    0.0000 C   0  0
    7.7008  -21.7894    0.0000 C   0  0
    7.1490  -22.4026    0.0000 C   0  0
    8.5079  -21.9607    0.0000 C   0  0
    4.5118  -21.1601    0.0000 N   0  0
    3.7976  -20.7470    0.0000 C   0  0  2  0  0  0
    3.0828  -21.1590    0.0000 C   0  0  1  0  0  0
    3.7983  -19.9220    0.0000 C   0  0
    3.0841  -19.5090    0.0000 C   0  0
    2.3687  -20.7459    0.0000 O   0  0
    7.3666  -17.0312    0.0000 C   0  0
    7.3645  -16.2070    0.0000 N   0  0
    6.6482  -15.7958    0.0000 C   0  0
    5.9326  -16.2148    0.0000 C   0  0
    5.9383  -17.0377    0.0000 C   0  0
    3.0822  -21.9840    0.0000 C   0  0
  7 13  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 13 15  1  0
  5  4  2  0
  2 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  6
  9  5  1  0
 19 20  1  0
  4  1  1  0
 18 21  1  0
  4 10  1  0
 12 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 12  1  0
  2  3  1  0
 18 27  1  6
M  END

><pIC50 value against TTDC00166>


><pIC50 value against TTDC00165>


$$$$

          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
    6.4167   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    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 TTDC00166>
8.22184874961636

><pIC50 value against TTDC00165>
5.50863830616573

$$$$

          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 TTDC00166>
6.71444269099223

><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 TTDC00166>
7.76955107862173

><pIC50 value against TTDC00165>
6.43179827593301

$$$$

          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 TTDC00166>
7.74472749489669

><pIC50 value against TTDC00165>
5.52432881167557

$$$$

  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 TTDC00166>
6.30803489723264

><pIC50 value against TTDC00165>
7.63827216398241

$$$$

  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 TTDC00166>
8.02227639471115

><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 TTDC00166>
8.22184874961636

><pIC50 value against TTDC00165>
6.63827216398241

$$$$

          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 TTDC00166>
7.85387196432176

><pIC50 value against TTDC00165>
8.15490195998574

$$$$

          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 TTDC00166>
6.92081875395237

><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 TTDC00166>
6.07007043991541

><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 TTDC00166>
6.87942606879415

><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 TTDC00166>
6.82390874094432

><pIC50 value against TTDC00165>
5.56863623584101

$$$$

  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 TTDC00166>
5.49962628564663

><pIC50 value against TTDC00165>
7.23657200643706

$$$$

          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 TTDC00166>
9

><pIC50 value against TTDC00165>
8.19382002601611

$$$$

          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 TTDC00166>
7

><pIC50 value against TTDC00165>
6.39794000867204

$$$$

          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 TTDC00166>
7.27572413039921

><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 TTDC00166>
6.43533393574791

><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 TTDC00166>
5.59859945921846

><pIC50 value against TTDC00165>
6.01772876696043

$$$$

          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 TTDC00166>
6.34678748622466

><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 TTDC00166>
7.52287874528034

><pIC50 value against TTDC00165>
6.14874165128093

$$$$

          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
    4.2548  -13.2424    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2534  -14.0724    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9685  -14.4865    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6898  -14.0718    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6868  -13.2384    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9665  -12.8285    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4012  -12.8212    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1198  -13.2313    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1238  -14.0587    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8343  -12.8140    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5527  -13.2242    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8588  -13.4931    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3021  -12.8811    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4486  -14.2117    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417  -14.0444    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0952  -14.6588    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3545  -15.4410    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1654  -15.6050    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7083  -14.9892    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9910  -15.9840    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6627  -16.7405    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2807  -17.2865    0.0000 C   0  0  0  0  0  0           0  0  0
    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 TTDC00166>
7.09691001300806

><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
    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
   -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  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 TTDC00166>
5.79860287567955

><pIC50 value against TTDC00165>
7.74472749489669

$$$$

          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 TTDC00166>
7.09691001300806

><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 TTDC00166>
7.67778070526608

><pIC50 value against TTDC00165>
6.51144928349956

$$$$

  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 TTDC00166>
7.52287874528034

><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 TTDC00166>
6.67985371388895

><pIC50 value against TTDC00165>
6.44490555142168

$$$$

  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
    7.9180   -5.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.3240   -0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3195    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021    0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8877    0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8957   -0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5962    1.2913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3097    1.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3058    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5902    2.9374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 TTDC00166>
5.08618614761628

><pIC50 value against TTDC00165>
6.88605664769316

$$$$

  CDK    9/16/09,9:45

 32 36  0  0  0  0  0  0  0  0999 V2000
    5.3922   -4.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909   -4.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1032   -5.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012   -3.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8187   -4.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8223   -4.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5415   -5.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2615   -4.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577   -4.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5341   -3.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5440   -6.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9702   -3.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5293   -2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2406   -2.4637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358   -1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9485   -1.2242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9441   -0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274    0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5137   -0.4127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5217   -1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2215    0.8321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9383    1.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9343    2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2195    2.4789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5068    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5092    1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    3.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782   -3.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911   -2.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732   -3.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253   -4.0576    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 
 20 15  2  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 
 28 29  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  2  0  0  0  0 
M  END

><pIC50 value against TTDC00166>
5.65757731917779

><pIC50 value against TTDC00165>
5.90308998699194

$$$$

          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
    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
    8.0292   -6.5542    0.0000 O   0  5  0  0  0  0           0  0  0
    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
    7.1917   -3.7042    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
    7.1917   -5.1292    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
    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 TTDC00166>
7.22184874961636

><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 TTDC00166>
6.48412615628832

><pIC50 value against TTDC00165>
5.58686794956513

$$$$

  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 TTDC00166>
7.20760831050175

><pIC50 value against TTDC00165>
6.34678748622466

$$$$

  Mrv0541 04051115152D          

 30 33  0  0  0  0            999 V2000
    0.8000   -1.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -0.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855    0.1057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -0.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -1.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855   -1.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136   -0.0519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985   -0.7193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136   -1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855   -2.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685    0.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755    0.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165    1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    1.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333    3.0866    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685   -2.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755   -2.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275    0.2912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    1.1743    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -0.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434    0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579   -0.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579   -1.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -1.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -1.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723    0.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723   -1.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  3  2  0  0  0  0
 20  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  0  0  0  0
  9  8  2  0  0  0  0
 18  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 12  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 16 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
M  END

><pIC50 value against TTDC00166>
6.61978875828839

><pIC50 value against TTDC00165>
7.39794000867204

$$$$

          05270816392D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    6.4718   -1.1343    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9176    1.6825    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9162    0.8525    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6314    0.4383    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3529    0.8530    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3498    1.6866    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6294    2.0966    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0643    2.1039    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7829    1.6937    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7870    0.8662    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4976    2.1109    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2161    1.7007    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5223    1.4319    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9656    2.0439    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1121    0.7132    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3051    0.8805    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7585    0.2660    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0179   -0.5162    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8289   -0.6803    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3718   -0.0644    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -1.0595    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3259   -1.8160    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9439   -2.3621    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -1.9429    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6474   -2.7674    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4795   -1.9399    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1991    0.4398    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
  3 27  1  0     0  0
M  END

><pIC50 value against TTDC00166>
7.65757731917779

><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 TTDC00166>
5.98296666070122

><pIC50 value against TTDC00165>
6.90308998699194

$$$$

  CDK    9/16/09,9:51

 26 28  0  0  0  0  0  0  0  0999 V2000
   12.0604  -25.8692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0591  -26.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7737  -27.1094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7718  -25.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4825  -25.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4822  -26.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2784  -26.9541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7689  -26.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2791  -25.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5286  -27.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9772  -28.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3389  -27.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3461  -27.1108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6291  -26.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9117  -27.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6296  -25.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9127  -25.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9101  -27.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7703  -24.6358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4840  -24.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4825  -23.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1966  -22.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1955  -22.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4798  -21.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7637  -22.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7684  -22.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 16  1  6  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 15 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
  4 19  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 10 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
M  END

><pIC50 value against TTDC00166>
5.4089353929735

><pIC50 value against TTDC00165>
5.42021640338319

$$$$

          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 TTDC00166>
5.8153085691824

><pIC50 value against TTDC00165>
6.38827669199266

$$$$

          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 TTDC00166>
7.39794000867204

><pIC50 value against TTDC00165>
5.74472749489669

$$$$

  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 TTDC00166>
6.98296666070122

><pIC50 value against TTDC00165>
6.09151498112135

$$$$

  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
   -0.9956   -1.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956   -1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -1.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101    0.1779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956    0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811    0.1779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334    0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334    1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811    1.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956    1.4154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    1.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    2.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    1.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912    1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912    0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    0.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    0.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478   -0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    2.6529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057    1.8279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811    2.6529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -3.1221    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -3.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -3.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851   -3.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  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
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  2  0  0  0  0
 30 27  2  0  0  0  0
M  END

><pIC50 value against TTDC00166>
8.69897000433602

><pIC50 value against TTDC00165>
9

$$$$

  SciTegic01161211252D

 27 29  0  0  0  0            999 V2000
    3.1104  -11.9162    0.0000 C   0  0
    3.1092  -12.7439    0.0000 C   0  0
    3.8220  -13.1567    0.0000 N   0  0
    4.5414  -12.7433    0.0000 C   0  0
    4.5382  -11.9123    0.0000 N   0  0
    3.8201  -11.5034    0.0000 C   0  0
    5.2562  -13.1551    0.0000 N   0  0
    5.9703  -12.7420    0.0000 C   0  0
    6.6827  -13.1588    0.0000 C   0  0
    7.3963  -12.7463    0.0000 C   0  0
    7.3961  -11.9204    0.0000 C   0  0
    6.6761  -11.5088    0.0000 C   0  0
    5.9655  -11.9236    0.0000 C   0  0
    3.8162  -10.6785    0.0000 C   0  0
    4.4828  -10.1899    0.0000 S   0  0
    4.2244   -9.4061    0.0000 C   0  0
    3.3992   -9.4103    0.0000 N   0  0
    3.1481  -10.1961    0.0000 C   0  0
    2.4291  -10.6009    0.0000 C   0  0
    4.6337   -8.6898    0.0000 N   0  0
    5.4587   -8.6863    0.0000 C   0  0
    5.8681   -7.9700    0.0000 C   0  0
    8.1095  -11.5064    0.0000 C   0  0
    8.8249  -11.9172    0.0000 N   0  0
    9.5385  -11.5032    0.0000 C   0  0
   10.2560  -11.9122    0.0000 O   0  0
    9.5388  -10.6763    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
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 11 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 12 13  2  0
 25 26  2  0
 25 27  1  0
M  END

><pIC50 value against TTDC00166>
6.61978875828839

><pIC50 value against TTDC00165>
7.42021640338319

$$$$

          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 TTDC00166>
7.55284196865778

><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 TTDC00166>
6.66958622665081

><pIC50 value against TTDC00165>
5.84771165561694

$$$$

  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 TTDC00166>
5.72932116385529

><pIC50 value against TTDC00165>
8.30102999566398

$$$$

          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
   -0.8212    0.6895    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1128    1.9306    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6038    1.5216    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9061    1.2534    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3509    1.8637    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4971    0.5368    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6924    0.7037    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1474    0.0910    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4060   -0.6888    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2147   -0.8525    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7561   -0.2385    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9535   -1.2305    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2810   -1.9848    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6646   -2.5293    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0435   -2.1114    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0366   -2.9334    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8663   -2.1084    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6833    0.6757    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6809    1.5058    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3974    1.9211    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1168    1.5075    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1151    0.6743    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3981    0.2628    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  3  4  1  0     0  0
 15 16  2  0     0  0
  7  8  2  0     0  0
 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
  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 26  1  0     0  0
 22 23  2  0     0  0
  2  3  2  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
 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 TTDC00166>
7.39794000867204

><pIC50 value against TTDC00165>
5.79588001734407

$$$$

          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
    6.9542  -20.6917    0.0000 O   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
    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
    5.5292  -20.6917    0.0000 S   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
    8.3875  -23.9792    0.0000 C   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
    4.8167  -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  4  1  0     0  0
  6  5  2  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  7  2  0     0  0
 12 10  1  0     0  0
 13 18  1  0     0  0
 14 10  1  0     0  0
 15 12  1  0     0  0
 16  4  2  0     0  0
 17  6  1  0     0  0
 18 14  1  0     0  0
 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 TTDC00166>
6.33724216831843

><pIC50 value against TTDC00165>
5.68613277963085

$$$$

  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 TTDC00166>
5.45792185366437

><pIC50 value against TTDC00165>
7.65757731917779

$$$$

          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 TTDC00166>
7.52287874528034

><pIC50 value against TTDC00165>
7.52287874528034

$$$$

  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 TTDC00166>
5.28149831113273

><pIC50 value against TTDC00165>
5.83863199776503

$$$$

  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 TTDC00166>
5.69897000433602

><pIC50 value against TTDC00165>
5.82535880733955

$$$$

          11280715462D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    5.5167   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9500   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -1.2292    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
    4.0917   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -4.9625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3667   -1.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6667   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -2.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3750   -6.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.4792    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
    4.0917   -2.8917    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
    2.6542   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -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  4  1  0     0  0
  7  5  2  0     0  0
  8  6  2  0     0  0
  9  7  1  0     0  0
 10  4  1  0     0  0
 11 14  1  0     0  0
 12  7  1  0     0  0
 13  3  2  0     0  0
 14 17  2  0     0  0
 15  2  1  0     0  0
 16 25  1  0     0  0
 17 21  1  0     0  0
 18 20  2  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21 19  2  0     0  0
 22  6  1  0     0  0
 23 11  1  0     0  0
 24 11  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27 15  1  0     0  0
 28 15  1  0     0  0
 29 28  1  0     0  0
 30 27  1  0     0  0
  9 10  2  0     0  0
  8  3  1  0     0  0
 29 30  1  0     0  0
 14 18  1  0     0  0
 16 26  1  0     0  0
M  END

><pIC50 value against TTDC00166>
5.95078197732982

><pIC50 value against TTDC00165>
6.93554201077308

$$$$

  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 TTDC00166>
7.10237290870956

><pIC50 value against TTDC00165>
8.39794000867204

$$$$

          11280714442D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    4.8125   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5250   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -5.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5167   -0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6625   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6667   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -1.5667    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.9542   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  7  1  0     0  0
 10  9  2  0     0  0
 11  3  1  0     0  0
 12  7  1  0     0  0
 13 12  2  0     0  0
 14 19  1  0     0  0
 15  5  2  0     0  0
 16 11  1  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19 17  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22 16  1  0     0  0
 23 11  2  0     0  0
 24 14  1  0     0  0
 25 16  2  0     0  0
 26 23  1  0     0  0
 27 26  2  0     0  0
 10  8  1  0     0  0
  5  6  1  0     0  0
 14 18  1  0     0  0
 27 25  1  0     0  0
M  END

><pIC50 value against TTDC00166>
6.0087739243075

><pIC50 value against TTDC00165>
6.18708664335714

$$$$

          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 TTDC00166>
5.89997426989214

><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 TTDC00166>
5.40616033891873

><pIC50 value against TTDC00165>
6.02548830726267

$$$$

          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 TTDC00166>
7.22184874961636

><pIC50 value against TTDC00165>
5.65757731917779

$$$$

  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 TTDC00166>
7.45593195564972

><pIC50 value against TTDC00165>
7.65757731917779

$$$$

          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 TTDC00166>
8.31875876262441

><pIC50 value against TTDC00165>
6.92081875395237

$$$$

          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 TTDC00166>
6.74232142513082

><pIC50 value against TTDC00165>
7.18045606445813

$$$$

          11280714442D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    4.8167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5250   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -5.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5250   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6667   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6625   -1.5750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.9542   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  7  1  0     0  0
 10  9  2  0     0  0
 11  3  1  0     0  0
 12  7  1  0     0  0
 13 12  2  0     0  0
 14 19  1  0     0  0
 15  5  2  0     0  0
 16 11  1  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19 17  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22 16  1  0     0  0
 23 11  2  0     0  0
 24 14  1  0     0  0
 25 16  2  0     0  0
 26 23  1  0     0  0
 27 26  2  0     0  0
 10  8  1  0     0  0
  5  6  1  0     0  0
 14 18  1  0     0  0
 27 25  1  0     0  0
M  END

><pIC50 value against TTDC00166>
5.95860731484178

><pIC50 value against TTDC00165>
6.09691001300806

$$$$

          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 TTDC00166>
7.22184874961636

><pIC50 value against TTDC00165>
5.87614835903291

$$$$

  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 TTDC00166>
7.04095860767891

><pIC50 value against TTDC00165>
5.10607187345739

$$$$

          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 TTDC00166>
8

><pIC50 value against TTDC00165>
6.4089353929735

$$$$

  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 TTDC00166>
5.19893947015214

><pIC50 value against TTDC00165>
7.95860731484177

$$$$

  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 TTDC00166>
5.09151498112135

><pIC50 value against TTDC00165>
6.0268721464003

$$$$

          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 TTDC00166>
6.40011692792631

><pIC50 value against TTDC00165>
6.93930215964639

$$$$

  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 TTDC00166>
5.72262002533275

><pIC50 value against TTDC00165>
6.03198428600636

$$$$

          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 TTDC00166>
6.08990945440593

><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 TTDC00166>
5.38520820804358

><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 TTDC00166>
7.61978875828839

><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 TTDC00166>
7.82390874094432

><pIC50 value against TTDC00165>
6.58502665202918

$$$$

          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 TTDC00166>
7.85387196432176

><pIC50 value against TTDC00165>
8.22184874961636

$$$$

  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 TTDC00166>
5.08312512146132

><pIC50 value against TTDC00165>
7.95860731484177

$$$$

          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 TTDC00166>
7.52287874528034

><pIC50 value against TTDC00165>
6.19382002601611

$$$$

  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 TTDC00166>
6.85698519974591

><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 TTDC00166>
6.56863623584101

><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 TTDC00166>
6.82390874094432

><pIC50 value against TTDC00165>
5.65757731917779

$$$$

          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 TTDC00166>
7.09691001300806

><pIC50 value against TTDC00165>
5.96257350205938

$$$$

  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
  9 10  2  0
  7 11  1  0
  7 12  2  0
 12 13  1  0
 11 14  2  0
  6 15  1  0
 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 TTDC00166>
7.15490195998574

><pIC50 value against TTDC00165>
6.33724216831843

$$$$

          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 TTDC00166>
5.60205999132796

><pIC50 value against TTDC00165>
6.00612308505879

$$$$

          11280714442D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    4.4667   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -5.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1792   -0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3167   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0375   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -2.2125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.7542   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9  6  1  0     0  0
 10  9  2  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13 11  2  0     0  0
 14 19  1  0     0  0
 15  4  2  0     0  0
 16 12  1  0     0  0
 17 11  1  0     0  0
 18 13  1  0     0  0
 19 17  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22 16  2  0     0  0
 23 22  1  0     0  0
 24 14  1  0     0  0
 25 12  2  0     0  0
 26 25  1  0     0  0
 27 26  2  0     0  0
 10  8  1  0     0  0
  4  7  1  0     0  0
 14 18  1  0     0  0
 27 22  1  0     0  0
M  END

><pIC50 value against TTDC00166>
5.92081875395237

><pIC50 value against TTDC00165>
5.61978875828839

$$$$

          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 TTDC00166>
7.55284196865778

><pIC50 value against TTDC00165>
5.75696195131371

$$$$

  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
    1.6613   -0.9504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -0.6386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.8943   -0.5931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -2.1981    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    2.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 TTDC00166>
6.40011692792631

><pIC50 value against TTDC00165>
6.79588001734407

$$$$

  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 TTDC00166>
6.52432881167557

><pIC50 value against TTDC00165>
6.2572748686953

$$$$

  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 TTDC00166>
7.14874165128093

><pIC50 value against TTDC00165>
8.30102999566398

$$$$

          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 TTDC00166>
8.52287874528034

><pIC50 value against TTDC00165>
6.72124639904717

$$$$

          11280715432D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    1.0000    1.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2167    0.2500    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2167    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6375    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.6583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6375    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3500   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3500   -1.0000    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.9208    1.4875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.9542   -2.2000    0.0000 S   0  0  0  0  0  0           0  0  0
    3.5375   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0625    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3500    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0625    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -2.9167    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  5  1  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15  7  2  0     0  0
 16 12  1  0     0  0
 17 24  2  0     0  0
 18 14  1  0     0  0
 19 13  1  0     0  0
 20 17  1  0     0  0
 21 16  1  0     0  0
 22 16  2  0     0  0
 23 21  2  0     0  0
 24 22  1  0     0  0
 25 27  2  0     0  0
 26 13  2  0     0  0
 27 14  1  0     0  0
 28 20  1  0     0  0
  9  2  1  0     0  0
  4  8  2  0     0  0
 17 23  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00166>
5.51712641639125

><pIC50 value against TTDC00165>
5.13076828026902

$$$$

  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 TTDC00166>
6.2839966563652

><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 TTDC00166>
6.84466396253494

><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 TTDC00166>
6.60906489289662

><pIC50 value against TTDC00165>
6.95860731484177

$$$$

  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
   -1.9087   -1.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058   -0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8468   -0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151    0.1069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    1.5590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700    2.2264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    0.7340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -0.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    0.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913   -0.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517    1.0695    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038    0.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    1.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    1.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297   -2.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747   -1.5354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -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
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8 21  2  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
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 20 19  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 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 TTDC00166>
6.82390874094432

><pIC50 value against TTDC00165>
6.1249387366083

$$$$

          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 TTDC00166>
6.56863623584101

><pIC50 value against TTDC00165>
8.69897000433602

$$$$

  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 TTDC00166>
7.52287874528034

><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
    8.1488  -23.7383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7365  -24.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 TTDC00166>
5.60205999132796

><pIC50 value against TTDC00165>
8.69897000433602

$$$$

  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 TTDC00166>
6.50863830616573

><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 TTDC00166>
8.30102999566398

><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 TTDC00166>
7.04575749056067

><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 TTDC00166>
9.39794000867204

><pIC50 value against TTDC00165>
7.73754891026957

$$$$

          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 TTDC00166>
6.81247927916354

><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 TTDC00166>
5.56511187913268

><pIC50 value against TTDC00165>
6.0287241512619

$$$$

          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 TTDC00166>
6.60205999132796

><pIC50 value against TTDC00165>
5.41566877563247

$$$$

  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 TTDC00166>
5.06905096883248

><pIC50 value against TTDC00165>
5.06449273417529

$$$$

          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 TTDC00166>
7.55284196865778

><pIC50 value against TTDC00165>
6.67778070526608

$$$$

  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 TTDC00166>
6.38721614328026

><pIC50 value against TTDC00165>
5.30102999566398

$$$$

          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 TTDC00166>
5.67778070526608

><pIC50 value against TTDC00165>
7.11918640771921

$$$$

  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
   -3.2831    0.9619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062    0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268    0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -0.3522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813    0.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  8  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 31  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 25 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 29  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

><pIC50 value against TTDC00166>
8.22184874961636

><pIC50 value against TTDC00165>
8.09691001300806

$$$$

  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
    1.6880   -2.0171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9736   -2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -1.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.4554   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019   -1.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    0.3003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736    0.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    1.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    1.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -0.4554    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  3  6  1  1  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 15  9  2  0  0  0  0
 11 10  1  0  0  0  0
 14 10  1  0  0  0  0
 12 11  1  0  0  0  0
 11 13  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 26 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
M  END

><pIC50 value against TTDC00166>
6.69897000433602

><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
    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
    4.8167  -20.2792    0.0000 C   0  0  3  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
    8.3875  -23.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    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
  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 19  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 14  1  0     0  0
 19 15  1  0     0  0
 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 TTDC00166>
7.09691001300806

><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
    6.8792   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -4.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -4.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0542   -4.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -3.8667    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7542   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417   -0.2667    0.0000 I   0  0  0  0  0  0           0  0  0
    3.1667   -3.2667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6792   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    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
  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  2  1  0     0  0
 13 10  1  0     0  0
 14 11  1  6     0  0
 15 17  1  0     0  0
 16 15  2  0     0  0
 17 13  1  0     0  0
 20 18  1  1     0  0
 19 16  1  0     0  0
 20 24  1  0     0  0
 21 14  1  0     0  0
 22 14  1  0     0  0
 23 21  1  0     0  0
 24 22  1  0     0  0
 25 29  1  0     0  0
 26 12  1  0     0  0
 27 12  1  0     0  0
 28 25  2  0     0  0
 29 17  2  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
  8  6  2  0     0  0
  9  5  2  0     0  0
 31 30  1  0     0  0
 20 23  1  0     0  0
 16 28  1  0     0  0
M  END

><pIC50 value against TTDC00166>
6.6458915608526

><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
    0.2167    1.7083    0.0000 N   0  0  0  0  0  0           0  0  0
   -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
   -1.9958    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -2.4292    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4208    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    1.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167   -2.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4208    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -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 TTDC00166>
6.79588001734407

><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 TTDC00166>
6.74472749489669

><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 TTDC00166>
6.56066730616974

><pIC50 value against TTDC00165>
8

$$$$

  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 
  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 
 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 TTDC00166>
5.02227639471115

><pIC50 value against TTDC00165>
7.69897000433602

$$$$

          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
  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 TTDC00166>
7.92081875395237

><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
    5.9917   -5.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    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
    6.7792   -5.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    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
    8.7542   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    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
    3.2917   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    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
    2.5792   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5542   -4.1292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    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
 19 16  1  0     0  0
 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 TTDC00166>
7.35654732351381

><pIC50 value against TTDC00165>
7.24412514432751

$$$$

  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
    0.8077    1.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -3.6513   -2.0093    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 TTDC00166>
6.4089353929735

><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 TTDC00166>
8.22184874961636

><pIC50 value against TTDC00165>
6.95860731484177

$$$$

  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 TTDC00166>
6.31875876262441

><pIC50 value against TTDC00165>
6.03385826726097

$$$$

          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 TTDC00166>
5.95860731484178

><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 TTDC00166>
5.97102229479122

><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 TTDC00166>
6.69897000433602

><pIC50 value against TTDC00165>
5.04575749056067

$$$$

  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
 15 17  2  0  0  0  0
 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 TTDC00166>
6.92081875395237

><pIC50 value against TTDC00165>
8.69897000433602

$$$$

          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 TTDC00166>
6.87614835903291

><pIC50 value against TTDC00165>
7.44369749923271

$$$$

  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 TTDC00166>
6.58502665202918

><pIC50 value against TTDC00165>
5.52287874528034

$$$$

  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 TTDC00166>
6.69897000433602

><pIC50 value against TTDC00165>
7.69897000433602

$$$$

          11280715542D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00166>
5.79588001734407

><pIC50 value against TTDC00165>
7.50863830616573

$$$$

  SciTegic01181116592D

 28 31  0  0  0  0            999 V2000
    4.9152    2.7834    0.0000 N   0  0
    4.9141    1.9560    0.0000 C   0  0
    5.6289    1.5431    0.0000 N   0  0
    6.3453    1.9565    0.0000 C   0  0
    6.3425    2.7870    0.0000 C   0  0
    5.6271    3.1961    0.0000 C   0  0
    4.1993    1.5441    0.0000 N   0  0
    7.0605    1.5451    0.0000 C   0  0
    7.1440    0.7267    0.0000 C   0  0
    7.9512    0.5565    0.0000 N   0  0
    8.3626    1.2716    0.0000 N   0  0
    7.8095    1.8837    0.0000 C   0  0
    4.1986    0.7191    0.0000 C   0  0
    3.4782    0.3097    0.0000 N   0  0
    3.4756   -0.5117    0.0000 C   0  0
    4.1879   -0.9286    0.0000 C   0  0
    4.9045   -0.5179    0.0000 C   0  0
    4.9088    0.3097    0.0000 C   0  0
    4.1894   -1.7549    0.0000 N   0  0
    3.4712   -2.1628    0.0000 C   0  0
    3.4655   -2.9842    0.0000 C   0  0
    4.1762   -3.4038    0.0000 N   0  0
    4.8944   -2.9959    0.0000 C   0  0
    4.9018   -2.1683    0.0000 C   0  0
    6.5305    0.1751    0.0000 C   0  0
    5.7460    0.4307    0.0000 F   0  0
    6.7014   -0.6320    0.0000 F   0  0
    5.8125   -0.2292    0.0000 F   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
 25 28  1  0
M  END

><pIC50 value against TTDC00166>
5.26584048675553

><pIC50 value against TTDC00165>
7.43179827593301

$$$$

          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
    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
    1.2375   -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 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 TTDC00166>
7.52287874528034

><pIC50 value against TTDC00165>
9

$$$$

          11280715272D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    2.2917   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5792   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -3.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8667   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -4.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917   -2.7917    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5792   -1.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8625   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    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 TTDC00166>
6.88605664769316

><pIC50 value against TTDC00165>
5.21112488422458

$$$$

          11280714442D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    4.4000   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1125   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -5.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5417   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -4.0417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6875   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9  6  1  0     0  0
 10  9  2  0     0  0
 11  6  1  0     0  0
 12 11  2  0     0  0
 13 20  1  0     0  0
 14  5  1  0     0  0
 15  4  2  0     0  0
 16 11  1  0     0  0
 17 12  1  0     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 21  8  1  0     0  0
 22  9  1  0     0  0
 23 24  1  0     0  0
 24 19  2  0     0  0
 25 18  1  0     0  0
 26 23  1  0     0  0
 27 13  1  0     0  0
 10  8  1  0     0  0
  4  7  1  0     0  0
 13 17  1  0     0  0
 23 25  2  0     0  0
M  END

><pIC50 value against TTDC00166>
5.76955107862173

><pIC50 value against TTDC00165>
6.25963731050576

$$$$

          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 TTDC00166>
6.22184874961636

><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 TTDC00166>
5.69897000433602

><pIC50 value against TTDC00165>
5.05551732784983

$$$$

          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 TTDC00166>
8

><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 TTDC00166>
8.09691001300806

><pIC50 value against TTDC00165>
7.24412514432751

$$$$

  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
    3.9833   -0.8375    0.0000 C   0  0
    1.8417    0.4000    0.0000 C   0  0
    3.2708   -2.0708    0.0000 C   0  0
    3.2708    1.2250    0.0000 C   0  0
    1.8417    1.2250    0.0000 C   0  0
    4.7000   -1.2500    0.0000 C   0  0
    3.9833   -2.4833    0.0000 C   0  0
   -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
    9.1292   -9.1667    0.0000 C   0  0
    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
    9.1292   -8.3417    0.0000 N   0  0
    6.2750  -13.2917    0.0000 N   0  0
   11.9875  -13.2917    0.0000 N   0  0
    9.8458  -12.8792    0.0000 C   0  0
    8.4167  -12.8792    0.0000 C   0  0
    7.7042  -11.6417    0.0000 C   0  0
   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
 51 30  1  0
 52 30  1  0
 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 TTDC00166>
7

><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 TTDC00166>
5.01322826573375

><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
    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
   -2.1500   -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 TTDC00166>
8.15490195998574

><pIC50 value against TTDC00165>
6.63827216398241

$$$$

  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 TTDC00166>
5.48109142630859

><pIC50 value against TTDC00165>
6.17005330405836

$$$$

  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 TTDC00166>
5.51243743974362

><pIC50 value against TTDC00165>
8.04575749056067

$$$$

          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 TTDC00166>
6.78251605578609

><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 TTDC00166>
6.22914798835786

><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 TTDC00166>
6.24412514432751

><pIC50 value against TTDC00165>
8

$$$$

          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 TTDC00166>
7.42021640338319

><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 TTDC00166>
7.32790214206428

><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 TTDC00166>
6.2958494831602

><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 TTDC00166>
5.60084566604178

><pIC50 value against TTDC00165>
6.26760624017703

$$$$

  Mrv0541 04051115152D          

 31 35  0  0  0  0            999 V2000
   -3.4152   -3.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603   -2.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123   -1.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -2.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365   -0.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419    0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925    1.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720    1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    2.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    2.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851    1.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    1.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    0.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   -0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687   -0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543   -1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -1.2341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 15  8  2  0  0  0  0
  9 10  1  0  0  0  0
 14  9  2  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  2  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
M  END

><pIC50 value against TTDC00166>
5.63827216398241

><pIC50 value against TTDC00165>
6.00436480540245

$$$$

          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 TTDC00166>
7.01772876696043

><pIC50 value against TTDC00165>
5.7687853520374

$$$$

          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 TTDC00166>
8

><pIC50 value against TTDC00165>
6.58502665202918

$$$$

          11280714442D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.4000   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1125   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -5.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    7.9667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2417   -1.5667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2542   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -4.0417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6875   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  2  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11 10  2  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
 14 12  2  0     0  0
 15 22  1  0     0  0
 16 13  2  0     0  0
 17  9  2  0     0  0
 18  5  2  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 26  2  0     0  0
 22 19  1  0     0  0
 23  8  1  0     0  0
 24 10  1  0     0  0
 25 13  1  0     0  0
 26 17  1  0     0  0
 27 21  1  0     0  0
 28 15  1  0     0  0
 11  8  1  0     0  0
  5  6  1  0     0  0
 15 20  1  0     0  0
 21 16  1  0     0  0
M  END

><pIC50 value against TTDC00166>
5.76955107862173

><pIC50 value against TTDC00165>
5.92081875395237

$$$$

          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
   -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 TTDC00166>
7.92081875395237

><pIC50 value against TTDC00165>
7.10790539730952

$$$$

  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
   -1.6417    1.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    0.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426    1.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719    0.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719    0.0988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   -0.1562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266    0.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -1.1387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -1.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715   -2.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715   -3.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -4.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -3.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -2.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    1.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008    0.9238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4298    0.0988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4298    0.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153   -0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442   -0.3137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    2.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    3.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    2.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    3.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 29  1  0  0  0  0
  3  2  1  0  0  0  0
 10  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  5  4  1  0  0  0  0
  5  7  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  2  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 12 18  1  0  0  0  0
 14 13  2  0  0  0  0
 18 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 20 19  1  1  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 25 21  1  0  0  0  0
 21 26  1  6  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 28 27  1  0  0  0  0
 30 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

><pIC50 value against TTDC00166>
7.2839966563652

><pIC50 value against TTDC00165>
5.44369749923271

$$$$

  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    0.9895    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    0.9895    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
   -3.8913    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 TTDC00166>
6.30980391997149

><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
    3.8667   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    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
    3.4542    1.5208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8042   -2.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1417   -2.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7417   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -2.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8167   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125    1.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0000    1.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0625   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    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 TTDC00166>
6.60205999132796

><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 TTDC00166>
6.47108329972234

><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 TTDC00166>
8.30102999566398

><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 TTDC00166>
6.11407366019857

><pIC50 value against TTDC00165>
6.09312646527793

$$$$

          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 TTDC00166>
9.04575749056067

><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 TTDC00166>
5.50863830616573

><pIC50 value against TTDC00165>
8.30102999566398

$$$$

          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 TTDC00166>
5.60205999132796

><pIC50 value against TTDC00165>
5.43179827593301

$$$$

          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
  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  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 TTDC00166>
6.66958622665081

><pIC50 value against TTDC00165>
8.39794000867204

$$$$

          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
    2.4106  -20.2934    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4145  -21.1176    0.0000 C   0  0  0  0  0  0           0  0  0
    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 TTDC00166>
7.76955107862173

><pIC50 value against TTDC00165>
8.52287874528034

$$$$

  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 TTDC00166>
6.45345733652187

><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
 12 18  2  0  0  0  0
 14 13  1  0  0  0  0
 17 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  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
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 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 TTDC00166>
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 TTDC00166>
5.25367723491005

><pIC50 value against TTDC00165>
7.60205999132796

$$$$

          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 TTDC00166>
8.15490195998574

><pIC50 value against TTDC00165>
7.52287874528034

$$$$

  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 TTDC00166>
5.50863830616573

><pIC50 value against TTDC00165>
8.30102999566398

$$$$

          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 TTDC00166>
7.09691001300806

><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 TTDC00166>
7.74472749489669

><pIC50 value against TTDC00165>
7.58502665202918

$$$$

          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 TTDC00166>
5.76955107862173

><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 TTDC00166>
5.20760831050175

><pIC50 value against TTDC00165>
7.69897000433602

$$$$

          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 TTDC00166>
6.32330639037513

><pIC50 value against TTDC00165>
5.70487291474781

$$$$

  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 TTDC00166>
6.17069622716898

><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 TTDC00166>
7.52287874528034

><pIC50 value against TTDC00165>
7

$$$$

  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 TTDC00166>
5.15366288787019

><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 TTDC00166>
5.99353395775077

><pIC50 value against TTDC00165>
6.20760831050175

$$$$
