
          11280715242D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    4.0917   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5917   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0667   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1000    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -5.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9417   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    0.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9417   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  5  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  8  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 13  1  0     0  0
 13 16  2  0     0  0
 14 12  2  0     0  0
 15 19  2  0     0  0
 16 20  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19 17  1  0     0  0
 20 17  2  0     0  0
 21 18  1  0     0  0
 22 12  1  0     0  0
 23 21  1  0     0  0
 24 21  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
  9  7  1  0     0  0
  6  2  2  0     0  0
 15 13  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.52287874528034

><pIC50 value against TTDC00166>
6.30102999566398

$$$$

          11280715252D 1   1.00000     0.00000     0

 21 22  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
    3.4292    1.0958    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
   -0.5333   -0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917    1.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667    1.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0375    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417    0.3833    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
    5.5750   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042    0.3208    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 13  1  0     0  0
  9  5  1  0     0  0
 10  7  2  0     0  0
 11  8  2  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 12  1  0     0  0
 15 14  1  0     0  0
 16  7  1  0     0  0
 17 15  2  0     0  0
 18 15  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21 19  1  0     0  0
  5  6  2  0     0  0
 21 20  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.46852108295774

><pIC50 value against TTDC00166>
5.62342304294349

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.52870828894106

><pIC50 value against TTDC00166>
5.88605664769316

$$$$

          08180812492D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    1.8721  -24.9630    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8909  -25.7902    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6155  -26.1857    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5738  -24.5332    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2989  -24.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3192  -25.7558    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1156  -25.9932    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5876  -25.3091    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0827  -24.6490    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4116  -25.2861    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3184  -23.8584    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1210  -23.6672    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3566  -22.8766    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1624  -22.6865    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3983  -21.9010    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8313  -21.3033    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0252  -21.4976    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7930  -22.2806    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0653  -20.5122    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3146  -19.7220    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2763  -20.2711    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8532  -20.7569    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5515  -23.7085    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8261  -23.3155    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  4 23  1  0     0  0
  9 11  2  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.10237290870956

><pIC50 value against TTDC00166>
7.33724216831843

$$$$

          08180812492D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -3.9237  -16.6630    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9049  -17.4902    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1803  -17.8857    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2220  -16.2332    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4970  -16.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4767  -17.4558    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6802  -17.6932    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2083  -17.0091    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7131  -16.3490    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3843  -16.9861    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4774  -15.5584    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6749  -15.3672    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4392  -14.5766    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3666  -14.3865    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6025  -13.6010    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0354  -13.0033    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7707  -13.1976    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0028  -13.9806    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2694  -12.2122    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5187  -11.4220    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5195  -11.9711    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0573  -12.4569    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2444  -15.4085    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9698  -15.0155    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9921  -14.1908    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2898  -13.7623    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3118  -12.9383    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0378  -12.5445    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7431  -12.9808    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7176  -13.8032    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0613  -11.7199    0.0000 O   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  4 23  1  0     0  0
  9 11  2  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  1  2  2  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.03151705144606

><pIC50 value against TTDC00166>
6.76955107862173

$$$$

          11280715452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.99139982823808

><pIC50 value against TTDC00166>
6.62160209905186

$$$$

          11280714582D 1   1.00000     0.00000     0

 27 30  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
    6.7750   -2.9917    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
    7.1917   -3.7042    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
    8.0125   -3.6917    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
    8.4167   -2.9792    0.0000 Cl  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
    6.7792   -4.4167    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
    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 10  2  0     0  0
  9  3  2  0     0  0
 10  7  1  0     0  0
 11  9  1  0     0  0
 12 18  1  0     0  0
 13  6  1  0     0  0
 14  5  2  0     0  0
 15 11  1  0     0  0
 16 13  1  0     0  0
 17 13  1  0     0  0
 18 17  1  0     0  0
 19 16  1  0     0  0
 20  7  1  0     0  0
 21  8  1  0     0  0
 22 15  1  0     0  0
 23 12  1  0     0  0
 24 11  2  0     0  0
 25 15  2  0     0  0
 26 24  1  0     0  0
 27 26  2  0     0  0
  4  3  1  0     0  0
  6  8  1  0     0  0
 19 12  1  0     0  0
 25 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.40120949323689

><pIC50 value against TTDC00166>
6.22184874961636

$$$$

  SciTegic01161211233D

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

><pIC50 value against TTDC00088>
6.85387196432176

><pIC50 value against TTDC00166>
6.69897000433602

$$$$

          08180812492D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   11.9930   -9.3589    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0118  -10.1860    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7363  -10.5815    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6946   -8.9291    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4197   -9.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4400  -10.1516    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2364  -10.3891    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7084   -9.7050    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2036   -9.0448    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5324   -9.6819    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4392   -8.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2418   -8.0630    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4775   -7.2724    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2833   -7.0823    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5192   -6.2968    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9521   -5.6992    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1460   -5.8934    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9138   -6.6764    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1861   -4.9081    0.0000 S   0  0  3  0  0  0           0  0  0
   16.4354   -4.1178    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3971   -4.6669    0.0000 O   0  0  0  0  0  0           0  0  0
   16.9740   -5.1527    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2702   -8.9617    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2501   -8.1369    0.0000 N   0  0  3  0  0  0           0  0  0
   10.5659   -9.3915    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9543   -7.7072    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5257   -7.7420    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  9 11  2  0     0  0
 23 24  1  0     0  0
 23 25  2  0     0  0
  1 23  1  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  2  3  1  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.76955107862173

><pIC50 value against TTDC00166>
6.88605664769316

$$$$

  SciTegic05311213042D

 25 28  0  0  0  0            999 V2000
    0.3163   -7.2453    0.0000 C   0  0
   -0.4702   -7.5075    0.0000 C   0  0
    0.8032   -7.9070    0.0000 C   0  0
    0.3246   -8.5812    0.0000 N   0  0
    2.3721   -3.1461    0.0000 S   0  0
   -0.4619   -8.3315    0.0000 C   0  0
    0.5660   -6.4588    0.0000 C   0  0
   -1.1819   -7.0913    0.0000 C   0  0
   -2.5177   -6.9540    0.0000 N   0  0
   -1.3566   -6.2840    0.0000 S   0  0
   -2.1806   -6.1966    0.0000 C   0  0
   -1.9060   -7.5075    0.0000 C   0  0
    2.1224   -3.9327    0.0000 C   0  0
    1.3650   -6.2840    0.0000 N   0  0
    3.1628   -3.3584    0.0000 O   0  0
    1.5731   -2.9256    0.0000 O   0  0
    1.6272   -7.9070    0.0000 O   0  0
   -1.1819   -8.7435    0.0000 C   0  0
   -1.8935   -8.3315    0.0000 C   0  0
    2.6759   -4.5444    0.0000 C   0  0
    1.3151   -4.1117    0.0000 C   0  0
    1.6230   -5.4975    0.0000 C   0  0
    2.5843   -2.3471    0.0000 C   0  0
    1.0654   -4.8982    0.0000 C   0  0
    2.4262   -5.3227    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4  3  1  0
  5 13  1  0
  6  2  2  0
  7  1  2  0
  8  2  1  0
  9 12  1  0
 10  8  1  0
 11 10  1  0
 12  8  2  0
 13 20  2  0
 14  7  1  0
 15  5  2  0
 16  5  2  0
 17  3  2  0
 18  6  1  0
 19 12  1  0
 20 25  1  0
 21 24  2  0
 22 14  1  0
 23  5  1  0
 24 22  1  0
 25 22  2  0
  6  4  1  0
 19 18  2  0
 11  9  2  0
 13 21  1  0
M  END

><pIC50 value against TTDC00088>
8.24412514432751

><pIC50 value against TTDC00166>
7.4089353929735

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDC00088>
5.98422124361096

><pIC50 value against TTDC00166>
5.76396685288236

$$$$

          05270816392D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00166>
7.39794000867204

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.30102999566398

><pIC50 value against TTDC00166>
6.35654732351381

$$$$

  SciTegic          2D

 26 28  0  0  0  0            999 V2000
    3.9934    3.3000    0.0000 C   0  0
    3.9934    2.4750    0.0000 C   0  0
    4.7079    2.0625    0.0000 C   0  0
    3.2789    2.0625    0.0000 C   0  0
    3.2789    1.2375    0.0000 C   0  0
    3.9934    0.8250    0.0000 C   0  0
    3.9934    0.0000    0.0000 C   0  0
    3.2789   -0.4125    0.0000 C   0  0
    2.5645    0.0000    0.0000 C   0  0
    1.7798   -0.2549    0.0000 N   0  0
    1.2949    0.4125    0.0000 C   0  0
    0.4699    0.4125    0.0000 O   0  0
    1.7798    1.0799    0.0000 C   0  0
    2.5645    0.8250    0.0000 C   0  0
    1.5249    1.8646    0.0000 N   0  0
    0.7179    2.0361    0.0000 N   0  0
    0.4630    2.8207    0.0000 C   0  0
   -0.3440    2.9922    0.0000 C   0  0
   -0.5989    3.7769    0.0000 C   0  0
   -0.0469    4.3900    0.0000 C   0  0
    0.7601    4.2184    0.0000 C   0  0
    1.0150    3.4338    0.0000 C   0  0
   -0.3018    5.1746    0.0000 S   0  0
   -0.5568    5.9592    0.0000 N   0  0
    0.4828    5.4295    0.0000 O   0  0
   -1.0865    4.9196    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  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  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  5 14  1  0
  9 14  2  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
M  END

><pIC50 value against TTDC00088>
8.82390874094432

><pIC50 value against TTDC00166>
7.82390874094432

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDC00088>
6.54363396687096

><pIC50 value against TTDC00166>
6.04143611677803

$$$$

          11280714572D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
8.30102999566398

><pIC50 value against TTDC00166>
7.39794000867204

$$$$

          11280715092D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
    7.9042   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -7.1375    0.0000 N   0  0  3  0  0  0           0  0  0
    7.9042   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -7.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6792   -5.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792   -6.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1667   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -7.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7667   -7.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1917   -4.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3417   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -7.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542   -8.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  4  2  0     0  0
 10  2  1  0     0  0
 11  9  1  0     0  0
 12  8  1  0     0  0
 13 15  1  0     0  0
 14 16  1  0     0  0
 15 11  1  0     0  0
 16 13  1  0     0  0
 17 10  1  0     0  0
 18 10  1  0     0  0
  6  8  2  0     0  0
  5  7  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.61978875828839

><pIC50 value against TTDC00166>
5

$$$$

          05270816392D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.85387196432176

><pIC50 value against TTDC00166>
7.3767507096021

$$$$

          11280715522D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
   13.0747   -6.9529    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0734   -7.7805    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7864   -8.1933    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5057   -7.7800    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5025   -6.9489    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7844   -6.5400    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3584   -8.1919    0.0000 F   0  0  0  0  0  0           0  0  0
   15.2206   -8.1918    0.0000 F   0  0  0  0  0  0           0  0  0
   13.7850   -9.0183    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0700   -9.4294    0.0000 N   0  0  3  0  0  0           0  0  0
   14.4987   -9.4320    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2896   -9.1705    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7991   -9.8338    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2784  -10.5053    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0651  -10.2569    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7291  -10.7465    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9741   -9.8268    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5677   -9.1089    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9871   -8.3991    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5813   -7.6817    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7554   -7.6744    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3371   -8.3903    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7453   -9.1048    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3481   -6.9569    0.0000 S   0  0  3  0  0  0           0  0  0
    8.9284   -6.2379    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0630   -6.5453    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6370   -7.3753    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1034   -6.2418    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6874   -5.5294    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6943   -6.9583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8624   -5.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4465   -4.8209    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8601   -4.1051    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4478   -3.3947    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6224   -3.3944    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2111   -4.1107    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6253   -4.8272    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2092   -2.6804    0.0000 C   0  0  0  0  0  0           0  0  0
  3  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 10 12  1  0     0  0
 21 24  1  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 24 26  2  0     0  0
  1  2  2  0     0  0
 24 27  2  0     0  0
  2  7  1  0     0  0
 25 28  1  0     0  0
 12 13  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 28 30  2  0     0  0
 14 15  2  0     0  0
 29 31  1  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  4  8  1  0     0  0
 13 17  1  0     0  0
 32 37  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 17 18  1  0     0  0
 35 38  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.57511836336893

><pIC50 value against TTDC00166>
5.87289520163519

$$$$

  SciTegic01161211232D

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

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00166>
6.65757731917779

$$$$

          11280715192D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.5750   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625    0.2208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -2.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1792   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0250   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8750   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6167   -0.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7167   -0.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9167   -4.4292    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2042   -3.2750    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8250   -4.1750    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0875   -0.8292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.8417   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8292   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  2  0     0  0
  8  7  1  0     0  0
  9 11  2  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12 13  1  0     0  0
 13 16  1  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16 15  2  0     0  0
 17 14  1  0     0  0
 18  9  1  0     0  0
 19  4  2  0     0  0
 20  5  2  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 12  1  0     0  0
 24 15  1  0     0  0
 25  8  1  0     0  0
 26 11  1  0     0  0
 27 25  1  0     0  0
 28 30  1  0     0  0
 29 31  1  0     0  0
 30 27  1  0     0  0
 31 26  2  0     0  0
  5  6  1  0     0  0
 13 17  2  0     0  0
  8  9  1  0     0  0
 18 29  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.55284196865778

><pIC50 value against TTDC00166>
5.23657200643706

$$$$

          08180812492D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    3.8388   -2.0422    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8576   -2.8694    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5822   -3.2649    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5405   -1.6124    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2655   -2.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2858   -2.8349    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0823   -3.0724    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5542   -2.3883    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0494   -1.7282    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3782   -2.3653    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2851   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0876   -0.7463    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3233    0.0443    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1291    0.2344    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3650    1.0199    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7979    1.6175    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9918    1.4233    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7597    0.6403    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0319    2.4086    0.0000 S   0  0  3  0  0  0           0  0  0
    8.2812    3.1989    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2430    2.6497    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8198    2.1640    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1160   -1.6450    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0959   -0.8203    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4118   -2.0748    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8001   -0.3905    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  9 11  2  0     0  0
 23 24  1  0     0  0
 23 25  2  0     0  0
  1 23  1  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.67778070526608

><pIC50 value against TTDC00166>
7.92081875395237

$$$$

          11280715522D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
   12.0572  -14.5154    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0559  -15.3430    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7689  -15.7558    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4882  -15.3424    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4850  -14.5114    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7669  -14.1025    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3409  -15.7544    0.0000 F   0  0  0  0  0  0           0  0  0
   14.2031  -15.7543    0.0000 F   0  0  0  0  0  0           0  0  0
   12.7675  -16.5808    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0525  -16.9919    0.0000 N   0  0  3  0  0  0           0  0  0
   13.4812  -16.9945    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2721  -16.7330    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7816  -17.3963    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2609  -18.0678    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0476  -17.8194    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7116  -18.3090    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9566  -17.3893    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5502  -16.6714    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9696  -15.9616    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5638  -15.2442    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7379  -15.2368    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3196  -15.9528    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7278  -16.6673    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3306  -14.5194    0.0000 S   0  0  3  0  0  0           0  0  0
    7.9109  -13.8004    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0455  -14.1078    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6195  -14.9378    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0859  -13.8043    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6699  -13.0919    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6768  -14.5207    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8450  -13.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4290  -12.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6040  -12.3873    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1881  -11.6748    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3631  -11.6788    0.0000 C   0  0  0  0  0  0           0  0  0
 13 17  1  0     0  0
 17 18  1  0     0  0
  3  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 10 12  1  0     0  0
 21 24  1  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 24 26  2  0     0  0
  1  2  2  0     0  0
 24 27  2  0     0  0
  2  7  1  0     0  0
 25 28  1  0     0  0
 12 13  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 28 30  2  0     0  0
 14 15  2  0     0  0
 29 31  1  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
  4  8  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.60730304674033

><pIC50 value against TTDC00166>
5.77989191195995

$$$$

          02180811102D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    5.1063  -10.5487    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1051  -11.3759    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8199  -11.7888    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8181  -10.1360    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5333  -10.5450    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5368  -11.3780    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2558  -11.7893    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9761  -11.3721    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9727  -10.5391    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2490  -10.1233    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2445   -9.2985    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6891  -11.7819    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6900  -12.6079    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4047  -13.0183    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1190  -12.6039    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1141  -11.7747    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3988  -11.3680    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8351  -13.0134    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6858  -10.1245    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8184  -12.6137    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3918  -10.1364    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1505  -13.1008    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4039  -13.8858    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2289  -13.8873    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4851  -13.1032    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9327  -12.2985    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4328  -13.5066    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8259  -11.3578    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5361  -10.9404    0.0000 N   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 14 15  2  0     0  0
  5  4  2  0     0  0
 15 16  1  0     0  0
  4  1  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8 12  1  0     0  0
  5 10  1  0     0  0
 15 18  1  0     0  0
  6  7  1  0     0  0
  9 19  1  0     0  0
  7  8  1  0     0  0
  3 20  1  0     0  0
  8  9  2  0     0  0
  1 21  1  0     0  0
 20 22  1  0     0  0
  9 10  1  0     0  0
  5  6  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
  2  3  1  0     0  0
 22 26  2  0     0  0
 12 13  2  0     0  0
 22 27  2  0     0  0
  3  6  2  0     0  0
 16 28  1  0     0  0
 13 14  1  0     0  0
 28 29  3  0     0  0
M  END

><pIC50 value against TTDC00088>
5.85387196432176

><pIC50 value against TTDC00166>
6.79588001734407

$$$$

          08180812492D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
   -4.8924   -9.6819    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1678  -10.0774    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4845   -8.8166    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4642   -9.6474    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6677   -9.8849    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1958   -9.2008    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7006   -8.5407    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3718   -9.1778    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4649   -7.7500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6624   -7.5588    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4267   -6.7682    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6209   -6.5781    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3850   -5.7926    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9521   -5.1950    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7582   -5.3892    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9903   -6.1722    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7181   -4.4039    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.4688   -3.6136    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5070   -4.1628    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0698   -4.6485    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9088   -8.8526    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2084   -8.4244    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2176   -7.5605    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3992   -7.6258    0.0000 S   0  0  0  0  0  0           0  0  0
   -5.5325   -8.3187    0.0000 N   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
 11 12  2  0     0  0
  3 22  2  0     0  0
 12 13  1  0     0  0
  4  5  1  0     0  0
 13 14  2  0     0  0
  5  6  1  0     0  0
 14 15  1  0     0  0
  6  7  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  7  3  1  0     0  0
 14 17  1  0     0  0
  3  4  1  0     0  0
 17 18  1  0     0  0
  6  8  2  0     0  0
 17 19  2  0     0  0
 21  1  2  0     0  0
 17 20  2  0     0  0
 21 22  1  0     0  0
  7  9  2  0     0  0
  9 10  1  0     0  0
  1  2  1  0     0  0
 10 11  1  0     0  0
 22 24  1  0     0  0
 24 23  1  0     0  0
 23 25  2  0     0  0
 25 21  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.14874165128093

><pIC50 value against TTDC00166>
7.36653154442041

$$$$

  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
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    1.2851    1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 28  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
6.48945498979339

><pIC50 value against TTDC00166>
6.48678239993206

$$$$

          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
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 11 12  1  0     0  0
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 13  8  1  0     0  0
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 16 18  2  0     0  0
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 18 19  1  0     0  0
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 19 20  2  0     0  0
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 20 21  1  0     0  0
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 21 22  2  0     0  0
 22 16  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.20300960945431

><pIC50 value against TTDC00166>
5.23351279376031

$$$$

          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
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   -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
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  5  2  1  0     0  0
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  7 15  1  0     0  0
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 10  6  1  0     0  0
 11  4  1  0     0  0
 12  8  1  0     0  0
 13  5  1  0     0  0
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 17 11  1  0     0  0
 18 16  1  0     0  0
  5  9  2  0     0  0
 12 10  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00166>
6.52287874528034

$$$$

  Mrv0541 04051115152D          

 27 29  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDC00088>
7.46852108295774

><pIC50 value against TTDC00166>
7.15490195998574

$$$$

          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
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   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
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   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
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 16 17  1  0     0  0
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 17 18  2  0     0  0
 18 19  1  0     0  0
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 19 20  2  0     0  0
 20 15  1  0     0  0
 18  1  1  0     0  0
  1 21  1  0     0  0
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  3  4  1  0     0  0
 11 12  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24  1  1  0     0  0
 12 16  1  0     0  0
 24 25  2  0     0  0
  6  7  2  0     0  0
 24 26  2  0     0  0
  7  2  1  0     0  0
  4 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00166>
7.30102999566398

$$$$

  Mrv0541 04051115152D          

 27 30  0  0  0  0            999 V2000
   -0.1526    2.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    2.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 20 19  2  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
 23 22  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
 26 27  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
6

><pIC50 value against TTDC00166>
5.42021640338319

$$$$

          05270816392D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00166>
7.17392519729917

$$$$

  CDK    9/16/09,9:19

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

><pIC50 value against TTDC00088>
5.74472749489669

><pIC50 value against TTDC00166>
6.74472749489669

$$$$

  SciTegic          2D

 29 31  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0
   -0.7145   -2.0625    0.0000 C   0  0
   -0.7145   -1.2375    0.0000 C   0  0
    0.0000   -2.4750    0.0000 C   0  0
    0.7145   -2.0625    0.0000 O   0  0
    1.4289   -2.4750    0.0000 C   0  0
    1.4289   -3.3000    0.0000 O   0  0
    2.1434   -2.0625    0.0000 C   0  0
    2.1434   -1.2375    0.0000 C   0  0
    2.8579   -0.8250    0.0000 C   0  0
    3.5724   -1.2375    0.0000 C   0  0
    4.3570   -0.9826    0.0000 N   0  0
    4.8419   -1.6500    0.0000 C   0  0
    5.6669   -1.6500    0.0000 O   0  0
    4.3570   -2.3174    0.0000 C   0  0
    4.6119   -3.1021    0.0000 C   0  0
    5.4189   -3.2736    0.0000 N   0  0
    5.6738   -4.0582    0.0000 C   0  0
    6.4808   -4.2297    0.0000 C   0  0
    6.7357   -5.0144    0.0000 C   0  0
    6.1837   -5.6275    0.0000 C   0  0
    5.3767   -5.4559    0.0000 C   0  0
    5.1218   -4.6713    0.0000 C   0  0
    6.4386   -6.4121    0.0000 S   0  0
    6.6936   -7.1967    0.0000 N   0  0
    5.6540   -6.6670    0.0000 O   0  0
    7.2233   -6.1571    0.0000 O   0  0
    3.5724   -2.0625    0.0000 C   0  0
    2.8579   -2.4750    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
 15 28  1  0
 11 28  1  0
 28 29  2  0
  8 29  1  0
M  END

><pIC50 value against TTDC00088>
8.52287874528034

><pIC50 value against TTDC00166>
7.72124639904717

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
8.30102999566398

><pIC50 value against TTDC00166>
7.22184874961636

$$$$

  SciTegic01161211232D

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

><pIC50 value against TTDC00088>
7.15490195998574

><pIC50 value against TTDC00166>
6.06550154875643

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.74472749489669

><pIC50 value against TTDC00166>
5.71219827006977

$$$$

          11280715452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.20065945054642

><pIC50 value against TTDC00166>
7.03151705144607

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
8.22184874961636

><pIC50 value against TTDC00166>
7.22184874961636

$$$$

  Mrv0541 04051115152D          

 25 27  0  0  0  0            999 V2000
   14.7509    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7509    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4654    5.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4654    4.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1799    4.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8943    4.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1799    3.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8473    2.6948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5924    1.9102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7674    1.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5124    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7278    2.9497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1147    2.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2862    1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301    2.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7170    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9324    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7608    3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3739    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1585    3.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1799    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4654    6.8922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1799    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7716    4.0116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8885    1.2936    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 21  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
 11  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 24  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
7.32790214206428

><pIC50 value against TTDC00166>
6.72124639904717

$$$$

  SciTegic          2D

 31 33  0  0  0  0            999 V2000
   -0.8263   -4.2990    0.0000 C   0  0
   -0.6281   -3.4982    0.0000 C   0  0
   -0.4299   -2.6973    0.0000 C   0  0
   -1.4289   -3.3000    0.0000 C   0  0
   -2.0010   -3.8945    0.0000 O   0  0
    0.1728   -3.6963    0.0000 C   0  0
    0.7448   -3.1018    0.0000 N   0  0
    1.5456   -3.3000    0.0000 C   0  0
    1.7745   -4.0926    0.0000 O   0  0
    2.1177   -2.7055    0.0000 C   0  0
    1.8889   -1.9129    0.0000 C   0  0
    2.4609   -1.3184    0.0000 C   0  0
    3.2617   -1.5166    0.0000 C   0  0
    3.9449   -1.0540    0.0000 N   0  0
    4.5959   -1.5608    0.0000 C   0  0
    5.3885   -1.3320    0.0000 O   0  0
    4.3151   -2.3365    0.0000 C   0  0
    3.4906   -2.3092    0.0000 C   0  0
    2.9185   -2.9037    0.0000 C   0  0
    4.7777   -3.0197    0.0000 N   0  0
    5.6005   -2.9606    0.0000 N   0  0
    6.0631   -3.6438    0.0000 C   0  0
    6.8860   -3.5848    0.0000 C   0  0
    7.3485   -4.2679    0.0000 C   0  0
    6.9882   -5.0100    0.0000 C   0  0
    6.1653   -5.0691    0.0000 C   0  0
    5.7028   -4.3859    0.0000 C   0  0
    7.4508   -5.6932    0.0000 S   0  0
    7.9133   -6.3763    0.0000 N   0  0
    6.7676   -6.1557    0.0000 O   0  0
    8.1339   -5.2306    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 13 18  1  0
 18 19  2  0
 10 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  2  0
M  END

><pIC50 value against TTDC00088>
8.16749108729376

><pIC50 value against TTDC00166>
7.22184874961636

$$$$

          11280715232D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    5.5500   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -2.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0542   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5292   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1167   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8417   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4042   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  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  4  1  0     0  0
  8  3  1  0     0  0
  9  8  2  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13 12  1  0     0  0
 14 11  1  0     0  0
 15 13  1  0     0  0
 16 13  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
  4  5  2  0     0  0
  9  7  1  0     0  0
 17 19  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.30102999566398

><pIC50 value against TTDC00166>
5.27572413039921

$$$$

  SciTegic01161211232D

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

><pIC50 value against TTDC00088>
6.44369749923271

><pIC50 value against TTDC00166>
5.20760831050175

$$$$

  SciTegic          2D

 27 30  0  0  0  0            999 V2000
   -1.1979   -6.2446    0.0000 N   0  0
   -0.9429   -5.4600    0.0000 S   0  0
   -0.1583   -5.7150    0.0000 O   0  0
   -1.7276   -5.2051    0.0000 O   0  0
   -0.6880   -4.6754    0.0000 C   0  0
   -1.2400   -4.0623    0.0000 C   0  0
   -0.9851   -3.2777    0.0000 C   0  0
   -0.1781   -3.1062    0.0000 C   0  0
    0.0768   -2.3215    0.0000 N   0  0
    0.8838   -2.1500    0.0000 N   0  0
    1.1387   -1.3654    0.0000 C   0  0
    0.6538   -0.6979    0.0000 C   0  0
   -0.1712   -0.6979    0.0000 O   0  0
    1.1387   -0.0305    0.0000 N   0  0
    1.9233   -0.2854    0.0000 C   0  0
    2.6378    0.1271    0.0000 C   0  0
    3.3523   -0.2854    0.0000 C   0  0
    3.3523   -1.1104    0.0000 C   0  0
    2.6378   -1.5229    0.0000 C   0  0
    1.9233   -1.1104    0.0000 C   0  0
    4.0668   -1.5229    0.0000 C   0  0
    4.8204   -1.1874    0.0000 C   0  0
    5.3725   -1.8005    0.0000 N   0  0
    4.9600   -2.5150    0.0000 C   0  0
    4.1530   -2.3434    0.0000 O   0  0
    0.3739   -3.7192    0.0000 C   0  0
    0.1190   -4.5039    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
 11 12  1  0
 12 13  2  0
 12 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
 11 20  1  0
 15 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 21 25  1  0
  8 26  1  0
 26 27  2  0
  5 27  1  0
M  END

><pIC50 value against TTDC00088>
8.63827216398241

><pIC50 value against TTDC00166>
8

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
5.91721462968355

><pIC50 value against TTDC00166>
6.2839966563652

$$$$

  SciTegic01161211213D

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

><pIC50 value against TTDC00088>
8.30102999566398

><pIC50 value against TTDC00166>
7.82390874094432

$$$$

  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 TTDC00088>
7.65757731917779

><pIC50 value against TTDC00166>
7.39794000867204

$$$$

          11280715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.06248210798265

><pIC50 value against TTDC00166>
6.55595520408192

$$$$

  SciTegic          2D

 26 29  0  0  0  0            999 V2000
    3.4627   -6.8848    0.0000 N   0  0
    3.2661   -6.0836    0.0000 S   0  0
    4.0673   -5.8869    0.0000 O   0  0
    2.4649   -6.2802    0.0000 O   0  0
    3.0695   -5.2824    0.0000 C   0  0
    2.2773   -5.0520    0.0000 C   0  0
    2.0806   -4.2508    0.0000 C   0  0
    2.6762   -3.6799    0.0000 C   0  0
    2.4795   -2.8787    0.0000 N   0  0
    3.0751   -2.3078    0.0000 N   0  0
    2.8784   -1.5066    0.0000 C   0  0
    2.1147   -1.1947    0.0000 C   0  0
    1.4134   -1.6293    0.0000 O   0  0
    2.1752   -0.3719    0.0000 N   0  0
    2.9765   -0.1753    0.0000 C   0  0
    3.3664    0.5517    0.0000 C   0  0
    4.1910    0.5775    0.0000 C   0  0
    4.6256   -0.1238    0.0000 C   0  0
    5.4502   -0.0980    0.0000 N   0  0
    5.8849   -0.7992    0.0000 C   0  0
    5.4949   -1.5262    0.0000 C   0  0
    4.6703   -1.5520    0.0000 C   0  0
    4.2357   -0.8508    0.0000 C   0  0
    3.4111   -0.8765    0.0000 C   0  0
    3.4684   -3.9102    0.0000 C   0  0
    3.6650   -4.7114    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
 11 12  1  0
 12 13  2  0
 12 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 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  1  0
 23 24  2  0
 11 24  1  0
 15 24  1  0
  8 25  1  0
 25 26  2  0
  5 26  1  0
M  END

><pIC50 value against TTDC00088>
8.79588001734407

><pIC50 value against TTDC00166>
7.92081875395237

$$$$

          11280715202D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    7.6750  -19.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750  -20.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917  -20.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542  -19.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417  -20.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417  -19.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542  -20.6917    0.0000 O   0  0  0  0  0  0           0  0  0
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    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
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    9.8167  -21.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8167  -20.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875  -23.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167  -19.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042  -20.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917  -20.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042  -19.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917  -19.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  2  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10  3  1  0     0  0
 11  8  2  0     0  0
 12 10  1  0     0  0
 13 18  1  0     0  0
 14  5  1  0     0  0
 15 10  1  0     0  0
 16 12  1  0     0  0
 17  4  2  0     0  0
 18 15  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 12  1  0     0  0
 22 14  1  0     0  0
 23 13  1  0     0  0
 24 22  2  0     0  0
 25 22  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  5  7  1  0     0  0
  9  3  2  0     0  0
 13 16  1  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.18111458540599

><pIC50 value against TTDC00166>
6.35654732351381

$$$$

          05270816392D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    8.3512  -15.9642    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8032  -13.1523    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8019  -13.9810    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5158  -14.3944    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2360  -13.9804    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2328  -13.1483    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5139  -12.7390    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9462  -12.7318    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6636  -13.1413    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6677  -13.9673    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3769  -12.7246    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0943  -13.1341    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3983  -13.4026    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8424  -12.7916    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9888  -14.1201    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1830  -13.9530    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6375  -14.5664    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8964  -15.3473    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7059  -15.5111    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2480  -14.8963    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.3724  -13.1528    0.0000 C   0  0  0  0  0  0           0  0  0
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  6  8  1  0     0  0
 15 16  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
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 19 20  2  0     0  0
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 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
 14 12  2  0     0  0
 28 30  1  0     0  0
  2  3  2  0     0  0
 29 31  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.39794000867204

><pIC50 value against TTDC00166>
7.22184874961636

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.95860731484177

><pIC50 value against TTDC00166>
7.72124639904717

$$$$

  Mrv0541 04051115152D          

 25 27  0  0  0  0            999 V2000
    0.6658   -3.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809   -2.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649   -1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794   -2.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4505   -2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6441   -2.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   -0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961   -0.8043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    0.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129    0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539    1.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158    2.3342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312    2.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004    2.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708    3.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187    3.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737    4.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118    3.5604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
 11  3  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 20 19  2  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
6.18045606445813

><pIC50 value against TTDC00166>
5.60205999132796

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDC00088>
5.66174276975374

><pIC50 value against TTDC00166>
5.05556668229979

$$$$

          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
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 21 12  1  0     0  0
 22 23  1  0     0  0
 23 21  2  0     0  0
  7 11  2  0     0  0
 20 22  2  0     0  0
  4  9  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00166>
8.39794000867204

$$$$

          11280714582D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.52287874528034

><pIC50 value against TTDC00166>
8.04575749056067

$$$$

  CDK    9/16/09,9:56
 
 18 20  0  0  0  0  0  0  0  0999 V2000
    1.7086   -1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068   -0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -0.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -0.3221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901   -0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847   -1.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    1.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3704   -1.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  6  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12  9  2  0  0  0  0 
  8  9  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
  8 16  1  0  0  0  0 
  5 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 12 17  1  0  0  0  0 
 10 18  1  0  0  0  0 
 13 18  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.00436480540245

><pIC50 value against TTDC00166>
5.49485002168009

$$$$

  SciTegic          2D

 25 27  0  0  0  0            999 V2000
    4.0668    3.1729    0.0000 C   0  0
    4.0668    2.3479    0.0000 C   0  0
    4.7812    1.9354    0.0000 C   0  0
    3.3523    1.9354    0.0000 C   0  0
    3.3523    1.1104    0.0000 C   0  0
    2.6378    0.6979    0.0000 C   0  0
    1.9233    1.1104    0.0000 C   0  0
    1.9233    1.9354    0.0000 C   0  0
    1.1387    2.1904    0.0000 N   0  0
    0.6538    1.5229    0.0000 C   0  0
   -0.1712    1.5229    0.0000 O   0  0
    1.1387    0.8555    0.0000 C   0  0
    0.8838    0.0709    0.0000 N   0  0
    1.4358   -0.5422    0.0000 N   0  0
    1.1809   -1.3268    0.0000 C   0  0
    1.7329   -1.9399    0.0000 C   0  0
    1.4780   -2.7246    0.0000 C   0  0
    0.6710   -2.8961    0.0000 C   0  0
    0.1190   -2.2830    0.0000 C   0  0
    0.3739   -1.4984    0.0000 C   0  0
    0.4161   -3.6807    0.0000 S   0  0
    0.1611   -4.4653    0.0000 N   0  0
   -0.3686   -3.4258    0.0000 O   0  0
    1.2007   -3.9356    0.0000 O   0  0
    2.6378    2.3479    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 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
 15 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
  8 25  2  0
  4 25  1  0
M  END

><pIC50 value against TTDC00088>
7.1249387366083

><pIC50 value against TTDC00166>
6.10237290870956

$$$$

  SciTegic05311213042D

 26 29  0  0  0  0            999 V2000
    0.3163   -7.2453    0.0000 C   0  0
   -0.4702   -7.5075    0.0000 C   0  0
    0.8032   -7.9070    0.0000 C   0  0
    3.1753   -2.9714    0.0000 S   0  0
    0.3246   -8.5812    0.0000 N   0  0
   -0.4619   -8.3315    0.0000 C   0  0
    0.5660   -6.4588    0.0000 C   0  0
   -1.1819   -7.0913    0.0000 C   0  0
   -2.5177   -6.9540    0.0000 N   0  0
   -1.3566   -6.2840    0.0000 S   0  0
   -2.1806   -6.1966    0.0000 C   0  0
   -1.9060   -7.5075    0.0000 C   0  0
    3.1711   -2.1474    0.0000 O   0  0
    3.1711   -3.7953    0.0000 O   0  0
    1.3650   -6.2840    0.0000 N   0  0
    1.6272   -7.9070    0.0000 O   0  0
   -1.1819   -8.7435    0.0000 C   0  0
    2.3721   -3.1461    0.0000 C   0  0
    3.9993   -2.9714    0.0000 N   0  0
   -1.8935   -8.3315    0.0000 C   0  0
    1.6230   -5.4975    0.0000 C   0  0
    2.1224   -3.9327    0.0000 C   0  0
    2.4262   -5.3227    0.0000 C   0  0
    1.0654   -4.8982    0.0000 C   0  0
    1.3151   -4.1117    0.0000 C   0  0
    2.6759   -4.5444    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4 18  1  0
  5  3  1  0
  6  2  2  0
  7  1  2  0
  8  2  1  0
  9 12  1  0
 10  8  1  0
 11 10  1  0
 12  8  2  0
 13  4  2  0
 14  4  2  0
 15  7  1  0
 16  3  2  0
 17  6  1  0
 18 22  1  0
 19  4  1  0
 20 12  1  0
 21 15  1  0
 22 25  1  0
 23 21  2  0
 24 21  1  0
 25 24  2  0
 26 23  1  0
  6  5  1  0
 20 17  2  0
 11  9  2  0
 26 22  2  0
M  END

><pIC50 value against TTDC00088>
8.1249387366083

><pIC50 value against TTDC00166>
7

$$$$

          08180812492D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   12.0430   -1.8505    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0618   -2.6777    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7863   -3.0732    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7446   -1.4207    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4697   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4900   -2.6433    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2864   -2.8807    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7584   -2.1966    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2536   -1.5365    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5824   -2.1736    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4892   -0.7459    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2918   -0.5547    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5275    0.2359    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3333    0.4260    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5692    1.2115    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0021    1.8092    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1960    1.6149    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9638    0.8319    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2361    2.6003    0.0000 S   0  0  3  0  0  0           0  0  0
   16.4854    3.3905    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4471    2.8414    0.0000 O   0  0  0  0  0  0           0  0  0
   17.0240    2.3556    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7223   -0.5960    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9969   -0.2030    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2939   -0.6348    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  4 23  1  0     0  0
  9 11  2  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.03151705144607

><pIC50 value against TTDC00166>
6.25963731050576

$$$$

          11280715542D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.30539480106643

><pIC50 value against TTDC00166>
5.77806440017199

$$$$

          11280715082D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
8.04575749056067

><pIC50 value against TTDC00166>
8.22184874961636

$$$$

  SciTegic11161115462D

 23 25  0  0  0  0            999 V2000
    7.8751   -9.0150    0.0000 N   0  0
    8.5358   -9.5101    0.0000 C   0  0
    8.2645  -10.2903    0.0000 C   0  0  1  0  0  0
    7.4421  -10.2787    0.0000 C   0  0  2  0  0  0
    7.2001   -9.4895    0.0000 C   0  0
    6.9481  -10.9336    0.0000 O   0  0
    8.7366  -10.9618    0.0000 O   0  0
    7.8876   -8.1942    0.0000 C   0  0
    5.0318   -5.7215    0.0000 N   0  0
    5.0307   -6.5489    0.0000 C   0  0
    5.7461   -6.9597    0.0000 C   0  0
    6.4631   -6.5484    0.0000 C   0  0
    6.4603   -5.7178    0.0000 N   0  0
    5.7443   -5.3066    0.0000 C   0  0
    5.7419   -4.4816    0.0000 N   0  0
    7.1712   -6.9570    0.0000 C   0  0
    7.1712   -7.7831    0.0000 C   0  0
    8.6015   -7.7808    0.0000 C   0  0
    8.5975   -6.9515    0.0000 C   0  0
    7.8821   -6.5459    0.0000 C   0  0
    7.8785   -5.7209    0.0000 O   0  0
    4.3200   -6.9596    0.0000 C   0  0
    3.6088   -6.5496    0.0000 C   0  0
 11 12  2  0
  1  5  1  0
 12 13  1  0
  4  6  1  1
 13 14  2  0
 14  9  1  0
  3  7  1  6
 14 15  1  0
  1  8  1  0
 16 17  2  0
 17  8  1  0
  1  2  1  0
  8 18  2  0
  2  3  1  0
 18 19  1  0
  9 10  2  0
 19 20  2  0
 20 16  1  0
 12 16  1  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 10 22  1  0
  4  5  1  0
 22 23  1  0
M  END

><pIC50 value against TTDC00088>
7.30102999566398

><pIC50 value against TTDC00166>
7.50863830616573

$$$$

  SciTegic11161115462D

 27 30  0  0  0  0            999 V2000
    7.5790   -3.1414    0.0000 N   0  0
    8.2416   -3.6380    0.0000 C   0  0
    7.9696   -4.4205    0.0000 C   0  0  1  0  0  0
    7.1447   -4.4089    0.0000 C   0  0  2  0  0  0
    6.9019   -3.6173    0.0000 C   0  0
    6.6491   -5.0658    0.0000 O   0  0
    8.4431   -5.0941    0.0000 O   0  0
    7.5915   -2.3181    0.0000 C   0  0
    4.7270    0.1622    0.0000 N   0  0
    4.7258   -0.6677    0.0000 C   0  0
    5.4435   -1.0798    0.0000 C   0  0
    6.1627   -0.6672    0.0000 C   0  0
    6.1598    0.1659    0.0000 N   0  0
    5.4417    0.5784    0.0000 C   0  0
    5.4392    1.4059    0.0000 N   0  0
    6.8729   -1.0770    0.0000 C   0  0
    6.8728   -1.9057    0.0000 C   0  0
    8.3075   -1.9034    0.0000 C   0  0
    8.3036   -1.0715    0.0000 C   0  0
    7.5860   -0.6647    0.0000 C   0  0
    7.5824    0.1628    0.0000 O   0  0
    4.0176   -1.0774    0.0000 N   0  0
    4.0200   -1.8996    0.0000 C   0  0
    3.3581   -2.3821    0.0000 C   0  0
    3.6144   -3.1632    0.0000 C   0  0
    4.4366   -3.1608    0.0000 C   0  0
    4.6882   -2.3782    0.0000 C   0  0
 13 14  2  0
 14  9  1  0
  3  7  1  6
 14 15  1  0
  1  8  1  0
 16 17  2  0
 17  8  1  0
  1  2  1  0
  8 18  2  0
  2  3  1  0
 18 19  1  0
  9 10  2  0
 19 20  2  0
 20 16  1  0
 12 16  1  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
  4  5  1  0
 22 23  1  0
 10 22  1  0
 23 24  1  0
 11 12  2  0
  1  5  1  0
 12 13  1  0
  4  6  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
M  END

><pIC50 value against TTDC00088>
7.82390874094432

><pIC50 value against TTDC00166>
7.72124639904717

$$$$

          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
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    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
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    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
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    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
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  5  1  1  0     0  0
  6  2  2  0     0  0
  7  1  2  0     0  0
  8  9  2  0     0  0
  9  7  1  0     0  0
 10  3  2  0     0  0
 11 16  1  0     0  0
 12  6  1  0     0  0
 13  5  2  0     0  0
 14 12  1  0     0  0
 15 12  1  0     0  0
 16 15  1  0     0  0
 17 14  1  0     0  0
 18  7  1  0     0  0
 19  8  1  0     0  0
 20 10  1  0     0  0
 21 11  1  0     0  0
 22 20  1  0     0  0
 23 20  2  0     0  0
 24 23  1  0     0  0
 25 22  2  0     0  0
 26 24  2  0     0  0
  4  3  1  0     0  0
  6  8  1  0     0  0
 17 11  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.89279003035213

><pIC50 value against TTDC00166>
6.95860731484177

$$$$

  Mrv0541 04051115152D          

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    0.8479   -2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0229   -2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3999   -1.4722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536   -1.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674   -2.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7992    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5000    3.3696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 24 23  2  0  0  0  0
 25 23  2  0  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
8.24412514432751

><pIC50 value against TTDC00166>
7.2518119729938

$$$$

  CDK    6/4/10,11:41

 31 36  0  0  0  0  0  0  0  0999 V2000
    8.5237   -3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9170   -2.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790   -1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551   -1.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982   -3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4028   -3.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666   -3.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8685   -1.0475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643   -4.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570   -4.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546   -5.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -5.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0382   -2.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832   -1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626   -0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808   -1.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
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  9  5  1  0  0  0  0 
  3 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  1  0  0  0  0 
  3  4  2  0  0  0  0 
 11 12  1  0  0  0  0 
  4  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 18 17  2  0  0  0  0 
 19 20  1  0  0  0  0 
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 21 22  2  0  0  0  0 
 22 18  1  0  0  0  0 
 17 14  1  0  0  0  0 
 21 23  1  0  0  0  0 
 24 25  2  0  0  0  0 
 18 19  1  0  0  0  0 
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 27 23  2  0  0  0  0 
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 27 28  1  0  0  0  0 
 15 16  1  0  0  0  0 
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 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  1  0  0  0  0 
 16 19  2  0  0  0  0 
 25  7  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.85387196432176

><pIC50 value against TTDC00166>
6.49485002168009

$$$$

  SciTegic12131016242D

 31 33  0  0  0  0            999 V2000
    2.6027  -10.4042    0.0000 C   0  0
    2.6016  -11.2315    0.0000 C   0  0
    3.3164  -11.6444    0.0000 C   0  0
    3.3146   -9.9914    0.0000 C   0  0
    4.0300  -10.4005    0.0000 C   0  0
    4.0349  -11.2316    0.0000 C   0  0
    4.8267  -11.4838    0.0000 N   0  0
    5.3113  -10.8085    0.0000 C   0  0
    4.8184  -10.1396    0.0000 C   0  0
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    5.2331   -9.4264    0.0000 N   0  0
    6.0581   -9.4288    0.0000 N   0  0
    6.4727   -8.7156    0.0000 C   0  0
    7.2956   -8.7212    0.0000 C   0  0
    7.7102   -8.0088    0.0000 C   0  0
    7.2997   -7.2921    0.0000 C   0  0
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   10.1908   -5.1535    0.0000 O   0  0
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   11.4294   -4.4411    0.0000 C   0  0
   12.2544   -4.4424    0.0000 O   0  0
    6.9958   -6.1625    0.0000 O   0  0
    7.7083   -5.7500    0.0000 O   0  0
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    1.1790  -10.4014    0.0000 N   0  0
  5  4  2  0
 15 16  2  0
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 16 17  1  0
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 17 18  2  0
 18 13  1  0
  8  9  1  0
 16 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
  9 11  2  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
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  2  3  1  0
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 12 13  1  0
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  3  6  2  0
 13 14  2  0
  1 29  1  0
  1  2  2  0
 29 30  2  0
 14 15  1  0
 29 31  1  0
M  END

><pIC50 value against TTDC00088>
5.34678748622466

><pIC50 value against TTDC00166>
5.55284196865778

$$$$

  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
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   -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
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   -0.3675  -17.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174  -17.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182  -16.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001  -16.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157  -16.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556  -16.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737  -15.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518  -15.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9968  -16.9215    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8769  -16.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586  -16.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 11  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 22  1  0  0  0  0 
 21 18  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  4  2  0  0  0  0 
  7 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 21 26  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
  1 27  1  0  0  0  0 
  1  4  1  0  0  0  0 
 24 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.47237009912866

><pIC50 value against TTDC00166>
6.03151705144607

$$$$

          11280715472D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
   -2.0583   -2.5292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6417   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -4.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5000   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7625   -2.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2125   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9333   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.6417   -4.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5000   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.2125   -1.7375    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.6458   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.7458   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4875   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.3500   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 10  2  0     0  0
  4  2  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7 16  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10 18  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  4  1  0     0  0
 14  4  2  0     0  0
 15  2  2  0     0  0
 16 21  1  0     0  0
 17  5  1  0     0  0
 18  7  2  0     0  0
 19  8  1  0     0  0
 20  8  2  0     0  0
 21 25  2  0     0  0
 22 14  1  0     0  0
 23 13  1  0     0  0
 24 19  2  0     0  0
 25 20  1  0     0  0
 26 30  2  0     0  0
 27  9  1  0     0  0
 28  9  1  0     0  0
 29 13  2  0     0  0
 30 14  1  0     0  0
 21 24  1  0     0  0
  3  5  1  0     0  0
 29 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.30102999566398

><pIC50 value against TTDC00166>
6.22914798835786

$$$$

          11280715082D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.56863623584101

><pIC50 value against TTDC00166>
7.88605664769316

$$$$

  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
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   -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
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 18  7  1  0  0  0  0
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 18 11  1  0  0  0  0
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 14 17  1  0  0  0  0
 16 15  1  0  0  0  0
 17 18  2  0  0  0  0
M  END

><pIC50 value against TTDC00088>
7.45593195564972

><pIC50 value against TTDC00166>
7.65757731917779

$$$$

  CDK    9/16/09,9:55

 33 36  0  0  0  0  0  0  0  0999 V2000
   19.0889   -2.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0878   -3.4896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8025   -3.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5189   -3.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5161   -2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8007   -2.2495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3744   -2.2499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6601   -2.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2319   -2.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2316   -3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9511   -3.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8073   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1399   -5.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3945   -5.9967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2196   -5.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4746   -5.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7043   -6.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8722   -5.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4309   -4.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5178   -3.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8028   -3.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5191   -4.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8018   -5.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0892   -4.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3740   -5.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3652   -5.9480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0778   -6.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7993   -5.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6470   -6.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9542   -4.7234    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  1  0  0  0  0 
  3 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  6  1  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
  1  7  1  0  0  0  0 
 26 31  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 29 32  1  0  0  0  0 
  7  8  1  0  0  0  0 
 12 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
7.95860731484177

><pIC50 value against TTDC00166>
6.82390874094432

$$$$

          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
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    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 TTDC00088>
8.39794000867204

><pIC50 value against TTDC00166>
8.22184874961636

$$$$

          11280715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.07572071393812

><pIC50 value against TTDC00166>
6.71444269099223

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.60205999132796

><pIC50 value against TTDC00166>
7.74472749489669

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDC00088>
6.08196966321512

><pIC50 value against TTDC00166>
6.30803489723264

$$$$

          08180812492D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -4.6416  -16.6356    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9166  -17.0314    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2327  -15.7699    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2124  -16.6012    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4154  -16.8389    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9430  -16.1543    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4482  -15.4936    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1184  -16.1312    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2124  -14.7025    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4092  -14.5111    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1733  -13.7199    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3670  -13.5297    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1309  -12.7436    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6984  -12.1456    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5051  -12.3399    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375  -13.1235    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4642  -11.3538    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2148  -10.5630    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2538  -11.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3242  -11.5987    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6584  -15.8108    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9571  -15.3773    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7061  -14.1653    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4075  -14.5989    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3843  -15.4247    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9817  -14.5577    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  2  0     0  0
  3 22  2  0     0  0
 12 13  1  0     0  0
  4  5  1  0     0  0
 13 14  2  0     0  0
  5  6  1  0     0  0
 14 15  1  0     0  0
  6  7  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  7  3  1  0     0  0
 14 17  1  0     0  0
  3  4  1  0     0  0
 17 18  1  0     0  0
  6  8  2  0     0  0
 17 19  2  0     0  0
 21  1  2  0     0  0
 17 20  2  0     0  0
 21 22  1  0     0  0
  7  9  2  0     0  0
  9 10  1  0     0  0
  1  2  1  0     0  0
 10 11  1  0     0  0
  2  4  2  0     0  0
 21 25  1  0     0  0
 22 26  1  0     0  0
 26 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.82390874094432

><pIC50 value against TTDC00166>
7.82390874094432

$$$$

  SciTegic05311213042D

 28 31  0  0  0  0            999 V2000
    2.8225    0.1586    0.0000 S   0  0
    0.7307   -3.9373    0.0000 C   0  0
   -0.0501   -4.2004    0.0000 C   0  0
    1.2192   -4.6137    0.0000 C   0  0
    0.7307   -5.2776    0.0000 N   0  0
    3.0355    0.9603    0.0000 N   0  0
   -0.0501   -5.0271    0.0000 C   0  0
    0.9895   -3.1565    0.0000 C   0  0
   -0.7724   -3.7870    0.0000 C   0  0
   -2.0918   -3.6492    0.0000 N   0  0
    2.5678   -0.6305    0.0000 C   0  0
   -0.9478   -2.9854    0.0000 S   0  0
   -1.7619   -2.8977    0.0000 C   0  0
    2.4468    1.5407    0.0000 C   0  0
   -1.4864   -4.2004    0.0000 C   0  0
    2.0209    0.3716    0.0000 O   0  0
    3.6200   -0.0543    0.0000 O   0  0
    1.7954   -2.9854    0.0000 N   0  0
    2.0459   -4.6137    0.0000 O   0  0
   -0.7724   -5.4405    0.0000 C   0  0
    1.6451    1.3235    0.0000 O   0  0
   -1.4864   -5.0271    0.0000 C   0  0
    3.1190   -1.2443    0.0000 C   0  0
    1.7536   -0.8059    0.0000 C   0  0
    2.0542   -2.1962    0.0000 C   0  0
    2.8601   -2.0209    0.0000 C   0  0
    1.5031   -1.5825    0.0000 C   0  0
    2.6597    2.3423    0.0000 C   0  0
  2  8  2  0
  3  2  1  0
  4  2  1  0
  5  4  1  0
  6  1  1  0
  7  3  2  0
  8 18  1  0
  9  3  1  0
 10 15  1  0
 11  1  1  0
 12  9  1  0
 13 12  1  0
 14  6  1  0
 15  9  2  0
 16  1  2  0
 17  1  2  0
 18 25  1  0
 19  4  2  0
 20  7  1  0
 21 14  2  0
 22 15  1  0
 23 11  2  0
 24 11  1  0
 25 27  1  0
 26 23  1  0
 27 24  2  0
 28 14  1  0
 25 26  2  0
  5  7  1  0
 20 22  2  0
 10 13  2  0
M  END

><pIC50 value against TTDC00088>
7.1249387366083

><pIC50 value against TTDC00166>
6.04095860767891

$$$$

  SciTegic11161115462D

 27 30  0  0  0  0            999 V2000
   24.5451  -16.3915    0.0000 N   0  0
   25.2069  -16.8874    0.0000 C   0  0
   24.9352  -17.6689    0.0000 C   0  0  1  0  0  0
   24.1112  -17.6575    0.0000 C   0  0  2  0  0  0
   23.8688  -16.8667    0.0000 C   0  0
   23.6163  -18.3135    0.0000 O   0  0
   25.4081  -18.3418    0.0000 O   0  0
   24.5575  -15.5692    0.0000 C   0  0
   21.6966  -13.0919    0.0000 N   0  0
   21.6955  -13.9208    0.0000 C   0  0
   22.4122  -14.3324    0.0000 C   0  0
   23.1305  -13.9204    0.0000 C   0  0
   23.1276  -13.0883    0.0000 N   0  0
   22.4104  -12.6763    0.0000 C   0  0
   22.4079  -11.8497    0.0000 N   0  0
   23.8398  -14.3297    0.0000 C   0  0
   23.8398  -15.1574    0.0000 C   0  0
   25.2727  -15.1550    0.0000 C   0  0
   25.2687  -14.3241    0.0000 C   0  0
   24.5519  -13.9179    0.0000 C   0  0
   24.5485  -13.0913    0.0000 O   0  0
   20.9881  -14.3301    0.0000 C   0  0
   20.2759  -13.9170    0.0000 C   0  0
   19.5660  -14.3250    0.0000 N   0  0
   19.5621  -15.1478    0.0000 C   0  0
   20.2744  -15.5608    0.0000 C   0  0
   20.9905  -15.1512    0.0000 C   0  0
 13 14  2  0
 14  9  1  0
  3  7  1  6
 14 15  1  0
  1  8  1  0
 16 17  2  0
 17  8  1  0
  1  2  1  0
  8 18  2  0
  2  3  1  0
 18 19  1  0
  9 10  2  0
 19 20  2  0
 20 16  1  0
 12 16  1  0
  3  4  1  0
 20 21  1  0
 22 23  1  0
 10 11  1  0
  4  5  1  0
 11 12  2  0
  1  5  1  0
 12 13  1  0
  4  6  1  1
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 10 22  1  0
M  END

><pIC50 value against TTDC00088>
6.44369749923271

><pIC50 value against TTDC00166>
6.65757731917779

$$$$

          11280715302D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.10790539730952

><pIC50 value against TTDC00166>
6.92081875395237

$$$$

          11280715452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.04095860767891

><pIC50 value against TTDC00166>
6.87942606879415

$$$$

          11280715542D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
8.46852108295774

><pIC50 value against TTDC00166>
9

$$$$

  SciTegic11161115462D

 21 23  0  0  0  0            999 V2000
   18.7011   -1.2283    0.0000 N   0  0
   19.4165   -1.6325    0.0000 C   0  0
   19.4214   -2.4584    0.0000 C   0  0
   18.7088   -2.8765    0.0000 C   0  0
   17.9913   -2.4645    0.0000 C   0  0
   17.9885   -1.6423    0.0000 C   0  0
   18.6961   -0.4037    0.0000 C   0  0
   15.8416    2.0680    0.0000 N   0  0
   15.8405    1.2410    0.0000 C   0  0
   16.5557    0.8303    0.0000 C   0  0
   17.2724    1.2414    0.0000 C   0  0
   17.2695    2.0715    0.0000 N   0  0
   16.5539    2.4826    0.0000 C   0  0
   16.5514    3.3073    0.0000 N   0  0
   17.9800    0.8330    0.0000 C   0  0
   17.9800    0.0072    0.0000 C   0  0
   19.4096    0.0095    0.0000 C   0  0
   19.4057    0.8385    0.0000 C   0  0
   18.6906    1.2438    0.0000 C   0  0
   18.6871    2.0686    0.0000 O   0  0
   18.7126   -3.6970    0.0000 O   0  0
 10 11  2  0
  5  6  1  0
 11 12  1  0
  1  6  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
  1  7  1  0
  1  2  1  0
 15 16  2  0
 16  7  1  0
  2  3  1  0
  7 17  2  0
  8  9  2  0
 17 18  1  0
  3  4  1  0
 18 19  2  0
 19 15  1  0
 11 15  1  0
  9 10  1  0
 19 20  1  0
  4  5  1  0
  4 21  1  0
M  END

><pIC50 value against TTDC00088>
5.42481215507234

><pIC50 value against TTDC00166>
5

$$$$

          11280715532D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
   12.7401  -23.0770    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7388  -23.9046    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4518  -24.3176    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1711  -23.9041    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1680  -23.0730    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4498  -22.6643    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0238  -24.3161    0.0000 F   0  0  0  0  0  0           0  0  0
   14.8859  -24.3159    0.0000 F   0  0  0  0  0  0           0  0  0
   13.4503  -25.1426    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7355  -25.5535    0.0000 N   0  0  3  0  0  0           0  0  0
   14.1641  -25.5562    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9551  -25.2946    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4645  -25.9580    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9439  -26.6295    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7305  -26.3810    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3945  -26.8706    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6395  -25.9509    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2331  -25.2331    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6525  -24.5234    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2468  -23.8059    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4209  -23.7985    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0025  -24.5145    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4107  -25.2290    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0135  -23.0812    0.0000 S   0  0  3  0  0  0           0  0  0
    8.5937  -22.3621    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7285  -22.6694    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3025  -23.4995    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7687  -22.3660    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3528  -21.6536    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3596  -23.0825    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5278  -21.6574    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1119  -20.9450    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7619  -20.9370    0.0000 N   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  4  8  1  0     0  0
 13 17  1  0     0  0
 17 18  1  0     0  0
  3  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 10 12  1  0     0  0
 21 24  1  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 24 26  2  0     0  0
  1  2  2  0     0  0
 24 27  2  0     0  0
  2  7  1  0     0  0
 25 28  1  0     0  0
 12 13  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 28 30  2  0     0  0
 14 15  2  0     0  0
 29 31  1  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 29 33  1  1     0  0
M  END

><pIC50 value against TTDC00088>
6.85387196432176

><pIC50 value against TTDC00166>
5.85078088734462

$$$$

          05270816392D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00166>
7.52287874528034

$$$$

          11280714462D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    1.0042   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -0.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167   -1.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0042   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7042    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875    0.9958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    3.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    3.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    3.8958    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  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9  5  2  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14 10  1  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17 13  1  0     0  0
 18 15  2  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 21 17  2  0     0  0
 22 19  2  0     0  0
 23 18  1  0     0  0
 24 21  1  0     0  0
 25 22  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
 20 24  2  0     0  0
 25 23  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.55284196865778

><pIC50 value against TTDC00166>
6.45593195564972

$$$$

          08180812492D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -4.0987  -24.5047    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0799  -25.3319    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3553  -25.7274    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3970  -24.0749    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6720  -24.4666    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6517  -25.2974    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8552  -25.5349    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3833  -24.8508    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8881  -24.1907    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5593  -24.8278    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6524  -23.4000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8499  -23.2088    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6142  -22.4182    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1916  -22.2281    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4275  -21.4426    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1396  -20.8450    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9457  -21.0392    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1778  -21.8222    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0944  -20.0539    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3437  -19.2636    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6945  -19.8128    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8823  -20.2985    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8230  -24.1097    0.0000 S   0  0  3  0  0  0           0  0  0
   -5.5417  -23.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2264  -24.8294    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4158  -23.3923    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  1 23  1  0     0  0
  9 11  2  0     0  0
 23 24  1  0     0  0
 23 25  2  0     0  0
 11 12  1  0     0  0
 23 26  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.79588001734407

><pIC50 value against TTDC00166>
6.45593195564972

$$$$

          11280715162D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
8.30102999566398

><pIC50 value against TTDC00166>
7.09691001300806

$$$$

          11280715462D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
8.15490195998574

><pIC50 value against TTDC00166>
7.67778070526608

$$$$

  SciTegic02271217242D

 23 25  0  0  0  0            999 V2000
    2.4366    2.1143    0.0000 C   0  0  1  0  0  0
    2.4487    1.2894    0.0000 C   0  0  1  0  0  0
    3.2364    1.0441    0.0000 C   0  0  2  0  0  0
    3.7134    1.7204    0.0000 O   0  0
    3.2170    2.3783    0.0000 C   0  0  1  0  0  0
    3.5017    0.2629    0.0000 N   0  0
    1.7628    2.5904    0.0000 O   0  0
    3.4602    3.1666    0.0000 C   0  0
    4.2645    3.3502    0.0000 O   0  0
    1.7878    0.7956    0.0000 O   0  0
    3.0237   -0.4114    0.0000 C   0  0
    3.5174   -1.0724    0.0000 C   0  0
    4.2877    0.0177    0.0000 C   0  0
    4.2949   -0.8068    0.0000 C   0  0
    5.0115   -1.2110    0.0000 C   0  0
    5.7213   -0.7918    0.0000 N   0  0
    5.7100    0.0359    0.0000 C   0  0
    4.9929    0.4363    0.0000 N   0  0
    2.1988   -0.4217    0.0000 Br  0  0
    5.0198   -2.0360    0.0000 N   0  0
    3.0827   -1.7759    0.0000 C   0  0
    2.2581   -1.7516    0.0000 O   0  0
    3.4740   -2.5023    0.0000 N   0  0
  1  2  1  0
 11 12  2  0
 12 14  1  0
 13  6  1  0
  3  6  1  6
 13 14  2  0
  1  7  1  6
 14 15  1  0
  2  3  1  0
 15 16  2  0
  5  8  1  6
 16 17  1  0
  3  4  1  0
 17 18  2  0
 18 13  1  0
  8  9  1  0
 11 19  1  0
  4  5  1  0
 15 20  1  0
  2 10  1  1
 12 21  1  0
  6 11  1  0
 21 22  2  0
  5  1  1  0
 21 23  1  0
M  END

><pIC50 value against TTDC00088>
7.21467016498923

><pIC50 value against TTDC00166>
8.85387196432176

$$$$

  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 TTDC00088>
5.11350927482752

><pIC50 value against TTDC00166>
5.08618614761628

$$$$

          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
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  7  6  1  0     0  0
  8  9  2  0     0  0
  9  2  1  0     0  0
 10 11  1  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14  5  1  0     0  0
 15  8  1  0     0  0
 16 18  2  0     0  0
 17 16  1  0     0  0
 18 13  1  0     0  0
 19 12  2  0     0  0
 20 10  1  0     0  0
 21 10  2  0     0  0
 22  6  2  0     0  0
 23  3  1  0     0  0
 24 11  2  0     0  0
 25 17  2  0     0  0
 26 12  1  0     0  0
 27 13  1  0     0  0
 28 17  1  0     0  0
 29 21  1  0     0  0
 30 20  1  0     0  0
 31 32  2  0     0  0
 32 21  1  0     0  0
 33 20  2  0     0  0
  5  4  2  0     0  0
 19 16  1  0     0  0
 14 15  2  0     0  0
 33 31  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.02227639471115

><pIC50 value against TTDC00166>
6.48412615628832

$$$$

          08180812492D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    2.8763   -1.4922    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8951   -2.3194    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6197   -2.7149    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5780   -1.0624    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3030   -1.4541    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3233   -2.2849    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1198   -2.5224    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5917   -1.8383    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0869   -1.1782    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4157   -1.8153    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3226   -0.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1251   -0.1963    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3608    0.5943    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1666    0.7844    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4025    1.5699    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8354    2.1675    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0293    1.9733    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7972    1.1903    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0694    2.9586    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3187    3.7489    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2805    3.1997    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8573    2.7140    0.0000 O   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
  9 11  2  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.92081875395237

><pIC50 value against TTDC00166>
5.88605664769316

$$$$

  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
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   -0.4676    0.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -0.3453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    0.4442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038   -1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661    0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  2  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 18 19  2  0  0  0  0 
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  8 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 18  1  0  0  0  0 
 14 18  1  0  0  0  0 
  8 11  2  0  0  0  0 
 21 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 24  1  0  0  0  0 
  7 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 24 26  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
8.22184874961636

><pIC50 value against TTDC00166>
7.20760831050175

$$$$

          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
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    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
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    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
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 15 16  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 18  1  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
  9 11  1  0     0  0
  3  4  1  0     0  0
 11 12  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24  1  1  0     0  0
 12 16  1  0     0  0
 24 25  2  0     0  0
  6  7  2  0     0  0
 24 26  2  0     0  0
  7  2  1  0     0  0
  3 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.15490195998574

><pIC50 value against TTDC00166>
7.65757731917779

$$$$

          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
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    0.6792    0.4083    0.0000 N   0  0  0  0  0  0           0  0  0
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   -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
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   -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
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  7  3  1  0     0  0
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  9  6  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14  8  1  0     0  0
 15 12  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 20  1  0     0  0
  8 11  1  0     0  0
  3  5  1  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.59687947882418

><pIC50 value against TTDC00166>
5.98296666070122

$$$$

  SciTegic05311213042D

 29 32  0  0  0  0            999 V2000
    0.3165   -7.2506    0.0000 C   0  0
   -0.4706   -7.5130    0.0000 C   0  0
    0.8038   -7.9128    0.0000 C   0  0
    3.1776   -2.9735    0.0000 S   0  0
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   -0.4623   -8.3376    0.0000 C   0  0
    0.5664   -6.4635    0.0000 C   0  0
   -1.1827   -7.0965    0.0000 C   0  0
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   -1.3576   -6.2886    0.0000 S   0  0
   -2.1822   -6.2011    0.0000 C   0  0
   -1.9074   -7.5130    0.0000 C   0  0
    3.1734   -2.1489    0.0000 O   0  0
    3.1734   -3.7981    0.0000 O   0  0
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    2.1240   -3.9356    0.0000 C   0  0
    4.4145   -3.6857    0.0000 C   0  0
    1.0662   -4.9018    0.0000 C   0  0
    2.4280   -5.3266    0.0000 C   0  0
    2.6779   -4.5478    0.0000 C   0  0
    1.3161   -4.1147    0.0000 C   0  0
    4.4145   -5.1142    0.0000 O   0  0
    4.0022   -4.3978    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4 19  1  0
  5  3  1  0
  6  2  2  0
  7  1  2  0
  8  2  1  0
  9 12  1  0
 10  8  1  0
 11 10  1  0
 12  8  2  0
 13  4  2  0
 14  4  2  0
 15  7  1  0
 16  3  2  0
 17  4  1  0
 18  6  1  0
 19 22  1  0
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 22 26  1  0
 23 17  1  0
 24 21  2  0
 25 21  1  0
 26 25  2  0
 27 24  1  0
 28 29  1  0
 29 23  1  0
  6  5  1  0
 18 20  2  0
 11  9  2  0
 27 22  2  0
M  END

><pIC50 value against TTDC00088>
7.88605664769316

><pIC50 value against TTDC00166>
6.69897000433602

$$$$

  Mrv0541 04051115152D          

 28 30  0  0  0  0            999 V2000
    0.0351   -3.4801    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2846    3.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990    1.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    3.1929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280    3.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010    3.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260    2.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  2  8  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  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 12  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 17 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 22 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
9.30102999566398

><pIC50 value against TTDC00166>
9.22184874961636

$$$$

  SciTegic05311213042D

 32 36  0  0  0  0            999 V2000
    0.1916   -3.7153    0.0000 C   0  0
   -0.5873   -3.9777    0.0000 C   0  0
    2.2534    0.3832    0.0000 S   0  0
    0.6872   -4.3776    0.0000 C   0  0
    0.2041   -5.0523    0.0000 N   0  0
   -0.5831   -4.8024    0.0000 C   0  0
    0.4415   -2.9364    0.0000 C   0  0
   -1.3078   -3.5654    0.0000 C   0  0
   -2.6365   -3.4279    0.0000 N   0  0
    5.8228    1.5619    0.0000 N   0  0
   -1.4827   -2.7532    0.0000 S   0  0
   -2.2991   -2.6740    0.0000 C   0  0
    2.0034   -0.4040    0.0000 C   0  0
   -2.0200   -3.9777    0.0000 C   0  0
    5.2855    0.3332    0.0000 N   0  0
    5.9977    0.7455    0.0000 C   0  0
    4.6732    0.8872    0.0000 C   0  0
    3.0406    0.1707    0.0000 O   0  0
    1.4495    0.5998    0.0000 O   0  0
    1.2495   -2.7532    0.0000 N   0  0
    2.5033    1.1704    0.0000 N   0  0
    1.5119   -4.3776    0.0000 O   0  0
    5.0106    1.6452    0.0000 C   0  0
   -1.3078   -5.2230    0.0000 C   0  0
   -2.0200   -4.8107    0.0000 C   0  0
    2.5532   -1.0163    0.0000 C   0  0
    1.1913   -0.5790    0.0000 C   0  0
    1.5036   -1.9743    0.0000 C   0  0
    3.8652    0.7205    0.0000 C   0  0
    3.3155    1.3328    0.0000 C   0  0
    2.3033   -1.7993    0.0000 C   0  0
    0.9413   -1.3662    0.0000 C   0  0
  2  1  1  0
  3 13  1  0
  4  1  1  0
  5  4  1  0
  6  2  2  0
  7  1  2  0
  8  2  1  0
  9 14  1  0
 10 23  1  0
 11  8  1  0
 12 11  1  0
 13 27  2  0
 14  8  2  0
 15 17  1  0
 16 15  2  0
 17 29  1  0
 18  3  2  0
 19  3  2  0
 20  7  1  0
 21  3  1  0
 22  4  2  0
 23 17  2  0
 24  6  1  0
 25 14  1  0
 26 31  2  0
 27 32  1  0
 28 20  1  0
 29 30  1  0
 30 21  1  0
 31 28  1  0
 32 28  2  0
  6  5  1  0
 25 24  2  0
 12  9  2  0
 26 13  1  0
 16 10  1  0
M  END

><pIC50 value against TTDC00088>
8.44369749923271

><pIC50 value against TTDC00166>
7.42021640338319

$$$$

  CDK    9/16/09,9:55

 32 35  0  0  0  0  0  0  0  0999 V2000
   13.9319    2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9307    2.1352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6456    1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3620    2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3591    2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6438    3.3753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2173    3.3749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5030    2.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7885    3.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0746    2.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0744    2.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7940    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5049    2.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6504    0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9829    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2376   -0.3721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0627   -0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3177    0.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5475   -1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1023    0.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7153    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2740    1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3606    1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6454    2.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3618    0.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6438   -0.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3571   -0.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0727   -0.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0751    0.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3553   -1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0771    1.7243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  1  0  0  0  0 
  3 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 25 30  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
  1  7  1  0  0  0  0 
 28 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
7.74472749489669

><pIC50 value against TTDC00166>
6.88605664769316

$$$$

          08180812492D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
   12.8159   -2.5319    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5405   -2.9274    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2239   -1.6666    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2442   -2.4974    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0406   -2.7349    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5126   -2.0508    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0077   -1.3907    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3366   -2.0278    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2434   -0.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   16.0460   -0.4088    0.0000 N   0  0  0  0  0  0           0  0  0
   16.2816    0.3818    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0874    0.5719    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3233    1.3574    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7563    1.9550    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9502    1.7608    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7180    0.9778    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9903    2.7461    0.0000 S   0  0  3  0  0  0           0  0  0
   17.2396    3.5364    0.0000 N   0  0  0  0  0  0           0  0  0
   16.2013    2.9872    0.0000 O   0  0  0  0  0  0           0  0  0
   17.7782    2.5015    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7971   -1.7047    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5000   -1.2744    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3079   -0.4729    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4863   -0.4079    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1707   -1.1692    0.0000 N   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
 11 12  2  0     0  0
  3 22  2  0     0  0
 12 13  1  0     0  0
  4  5  1  0     0  0
 13 14  2  0     0  0
  5  6  1  0     0  0
 14 15  1  0     0  0
  6  7  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  7  3  1  0     0  0
 14 17  1  0     0  0
  3  4  1  0     0  0
 17 18  1  0     0  0
  6  8  2  0     0  0
 17 19  2  0     0  0
 21  1  2  0     0  0
 17 20  2  0     0  0
 21 22  1  0     0  0
  7  9  2  0     0  0
  9 10  1  0     0  0
  1  2  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 21  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.02227639471115

><pIC50 value against TTDC00166>
6.82390874094432

$$$$

  SciTegic01161211253D

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

><pIC50 value against TTDC00088>
7.45593195564972

><pIC50 value against TTDC00166>
6.66958622665081

$$$$

  SciTegic01161211222D

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

><pIC50 value against TTDC00088>
6.43770713554353

><pIC50 value against TTDC00166>
5.72932116385529

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   12.5180  -17.2880    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5368  -18.1152    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2613  -18.5107    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2196  -16.8582    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9447  -17.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9650  -18.0808    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7614  -18.3182    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2334  -17.6341    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7286  -16.9740    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0574  -17.6111    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9642  -16.1834    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7668  -15.9922    0.0000 N   0  0  0  0  0  0           0  0  0
   16.0025  -15.2016    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8083  -15.0115    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0442  -14.2260    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4771  -13.6283    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6710  -13.8226    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4388  -14.6056    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7111  -12.8372    0.0000 S   0  0  3  0  0  0           0  0  0
   16.9604  -12.0470    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9221  -12.5961    0.0000 O   0  0  0  0  0  0           0  0  0
   17.4990  -13.0819    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7919  -16.8909    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6856  -16.0728    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8747  -15.9210    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4797  -16.6454    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0466  -17.2447    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3974  -15.5840    0.0000 C   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
 23 24  1  0     0  0
  5  6  1  0     0  0
  9 11  2  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 23  2  0     0  0
  1 23  1  0     0  0
 12 13  1  0     0  0
 11 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00166>
8.14874165128093

$$$$

          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 TTDC00088>
8.04575749056067

><pIC50 value against TTDC00166>
7.39794000867204

$$$$

          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 TTDC00088>
5.40560744962457

><pIC50 value against TTDC00166>
6.33724216831843

$$$$

          08180812492D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   11.8888   -1.6630    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9076   -2.4902    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6322   -2.8857    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5905   -1.2332    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3155   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3358   -2.4558    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1323   -2.6932    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6042   -2.0091    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0994   -1.3490    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4282   -1.9861    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3351   -0.5584    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1376   -0.3672    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3733    0.4234    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1791    0.6135    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4150    1.3990    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8479    1.9967    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0418    1.8024    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8097    1.0194    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0819    2.7878    0.0000 S   0  0  3  0  0  0           0  0  0
   16.3312    3.5780    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2930    3.0289    0.0000 O   0  0  0  0  0  0           0  0  0
   16.8698    2.5431    0.0000 O   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
  9 11  2  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.16115090926275

><pIC50 value against TTDC00166>
5.52287874528034

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDC00088>
5.81079051041769

><pIC50 value against TTDC00166>
5.45792185366437

$$$$

          02180811102D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -4.0740  -10.4813    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0752  -11.3082    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3608  -11.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3626  -10.0688    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6476  -10.4776    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6442  -11.3103    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9255  -11.7213    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2055  -11.3044    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2089  -10.4717    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9323  -10.0561    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9369   -9.2317    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4928  -11.7139    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4919  -12.5395    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2225  -12.9498    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9363  -12.5355    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9315  -11.7067    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2166  -11.3003    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6520  -12.9449    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4961  -10.0573    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3622  -12.5453    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.7882  -10.0692    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0299  -13.0322    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.7765  -13.8169    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9519  -13.8184    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6959  -13.0346    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2475  -12.2303    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7472  -13.4379    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6429  -11.2901    0.0000 Br  0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 14 15  2  0     0  0
  5  4  2  0     0  0
 15 16  1  0     0  0
  4  1  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8 12  1  0     0  0
  5 10  1  0     0  0
 15 18  1  0     0  0
  6  7  1  0     0  0
  9 19  1  0     0  0
  7  8  1  0     0  0
  3 20  1  0     0  0
  8  9  2  0     0  0
  1 21  1  0     0  0
 20 22  1  0     0  0
  9 10  1  0     0  0
  5  6  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
  2  3  1  0     0  0
 22 26  2  0     0  0
 12 13  2  0     0  0
 22 27  2  0     0  0
  3  6  2  0     0  0
 16 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.1249387366083

><pIC50 value against TTDC00166>
7.72124639904717

$$$$

  CDK    9/16/09,9:49

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.2162  -24.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211  -25.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0127  -25.5359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4972  -24.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0049  -24.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4110  -23.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9922  -22.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358  -23.4661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6546  -24.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461  -23.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199  -23.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100  -23.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051  -24.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798  -24.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651  -25.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751  -26.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042  -26.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152  -25.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400  -25.3905    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720  -23.9579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2461  -24.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6614  -25.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865  -25.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8947  -24.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4777  -24.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6  7  2  0  0  0  0 
 14 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 16  2  0  0  0  0 
  6  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 14 20  1  0  0  0  0 
  9 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 12  2  0  0  0  0 
  9 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 
M  END

><pIC50 value against TTDC00088>
7.92081875395237

><pIC50 value against TTDC00166>
7.25963731050576

$$$$

  SciTegic02211115552D

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

><pIC50 value against TTDC00088>
5.39794000867204

><pIC50 value against TTDC00166>
5.28149831113273

$$$$

          08180812492D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   12.7096   -8.9089    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7284   -9.7360    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4530  -10.1315    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4113   -8.4791    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1364   -8.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1567   -9.7016    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9531   -9.9391    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4251   -9.2550    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9202   -8.5948    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2491   -9.2319    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1559   -7.8042    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9585   -7.6130    0.0000 N   0  0  0  0  0  0           0  0  0
   16.1941   -6.8224    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9999   -6.6323    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2358   -5.8468    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6688   -5.2492    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8627   -5.4434    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6305   -6.2264    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9028   -4.4581    0.0000 S   0  0  3  0  0  0           0  0  0
   17.1521   -3.6678    0.0000 N   0  0  0  0  0  0           0  0  0
   16.1138   -4.2169    0.0000 O   0  0  0  0  0  0           0  0  0
   17.6907   -4.7027    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9853   -8.5139    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9652   -7.6891    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  1 23  1  0     0  0
  9 11  2  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.92081875395237

><pIC50 value against TTDC00166>
6.67778070526608

$$$$

  SciTegic11161115462D

 27 29  0  0  0  0            999 V2000
   22.8373   -8.6101    0.0000 N   0  0
   23.4999   -9.1067    0.0000 C   0  0
   23.2279   -9.8892    0.0000 C   0  0  1  0  0  0
   22.4030   -9.8777    0.0000 C   0  0  2  0  0  0
   22.1602   -9.0860    0.0000 C   0  0
   21.9073  -10.5345    0.0000 O   0  0
   23.7014  -10.5629    0.0000 O   0  0
   22.8498   -7.7868    0.0000 C   0  0
   19.9853   -5.3064    0.0000 N   0  0
   19.9841   -6.1364    0.0000 C   0  0
   20.7018   -6.5485    0.0000 C   0  0
   21.4210   -6.1359    0.0000 C   0  0
   21.4181   -5.3028    0.0000 N   0  0
   20.7000   -4.8903    0.0000 C   0  0
   20.6975   -4.0627    0.0000 N   0  0
   22.1312   -6.5458    0.0000 C   0  0
   22.1311   -7.3745    0.0000 C   0  0
   23.5658   -7.3721    0.0000 C   0  0
   23.5619   -6.5403    0.0000 C   0  0
   22.8442   -6.1335    0.0000 C   0  0
   22.8407   -5.3059    0.0000 O   0  0
   19.2712   -6.5485    0.0000 C   0  0
   18.5580   -6.1370    0.0000 C   0  0
   17.8450   -6.5492    0.0000 C   0  0
   17.1317   -6.1377    0.0000 C   0  0
   16.4189   -6.5498    0.0000 C   0  0
   15.7055   -6.1384    0.0000 C   0  0
 13 14  2  0
 14  9  1  0
  3  7  1  6
 14 15  1  0
  1  8  1  0
 16 17  2  0
 17  8  1  0
  1  2  1  0
  8 18  2  0
  2  3  1  0
 18 19  1  0
  9 10  2  0
 19 20  2  0
 20 16  1  0
 12 16  1  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 10 22  1  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
  1  5  1  0
 24 25  1  0
 12 13  1  0
 25 26  1  0
  4  6  1  1
 26 27  1  0
M  END

><pIC50 value against TTDC00088>
6.34678748622466

><pIC50 value against TTDC00166>
6.58502665202918

$$$$

          11280715232D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -0.2000   -4.3792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0917   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8125   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5917   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0667   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6083   -3.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2042   -5.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1000    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9208   -4.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -2.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5167   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    0.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9542    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  3  2  0     0  0
  7 12  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  9  2  0     0  0
 11  1  1  0     0  0
 12 17  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  6  1  0     0  0
 16  1  1  0     0  0
 17 20  1  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20 23  1  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23 19  2  0     0  0
 24 21  1  0     0  0
 25 24  1  0     0  0
 26 24  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 20 22  2  0     0  0
  4  5  2  0     0  0
 10  8  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.36653154442041

><pIC50 value against TTDC00166>
5.05060999335509

$$$$

          05270816392D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.79588001734407

><pIC50 value against TTDC00166>
7.22184874961636

$$$$

  SciTegic          2D

 23 25  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0
    3.3523    1.9354    0.0000 C   0  0
    3.3523    1.1104    0.0000 C   0  0
    2.6378    0.6979    0.0000 C   0  0
    1.9233    1.1104    0.0000 C   0  0
    1.1387    0.8555    0.0000 N   0  0
    0.6538    1.5229    0.0000 C   0  0
   -0.1712    1.5229    0.0000 O   0  0
    1.1387    2.1904    0.0000 C   0  0
    1.9233    1.9354    0.0000 C   0  0
    2.6378    2.3479    0.0000 C   0  0
    0.8838    2.9750    0.0000 N   0  0
    0.0768    3.1465    0.0000 N   0  0
   -0.1781    3.9312    0.0000 C   0  0
   -0.9851    4.1027    0.0000 C   0  0
   -1.2400    4.8873    0.0000 C   0  0
   -0.6880    5.5004    0.0000 C   0  0
    0.1190    5.3289    0.0000 C   0  0
    0.3739    4.5442    0.0000 C   0  0
   -0.9429    6.2850    0.0000 S   0  0
   -1.1979    7.0696    0.0000 N   0  0
   -0.1583    6.5400    0.0000 O   0  0
   -1.7276    6.0301    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  5 10  1  0
 10 11  2  0
  2 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
M  END

><pIC50 value against TTDC00088>
7.33724216831843

><pIC50 value against TTDC00166>
6.48148606012211

$$$$

          11280715452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
9.39794000867204

><pIC50 value against TTDC00166>
8.31875876262441

$$$$

  Mrv0541 04051115152D          

 28 31  0  0  0  0            999 V2000
    0.2016   -2.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128   -2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128   -3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -3.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -3.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6306   -2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -4.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563   -2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563   -1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595   -3.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -3.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -0.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707   -1.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9631   -0.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -1.4744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -0.9895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 12  1  0  0  0  0
  2  3  2  0  0  0  0
  3 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
 18  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8 24  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 22 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
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  2  0  0  0  0
M  END

><pIC50 value against TTDC00088>
7.06048074738138

><pIC50 value against TTDC00166>
6.88605664769316

$$$$

  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
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   -3.6199  -14.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349  -14.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0493  -13.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7469  -14.8765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207  -13.4506    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0464  -12.9231    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7644  -14.1566    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0 
  1  4  2  0  0  0  0 
  2 14  1  0  0  0  0 
  2  3  2  0  0  0  0 
 14 15  1  0  0  0  0 
  3  6  1  0  0  0  0 
 15 16  2  0  0  0  0 
  5  4  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 19 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  8 11  2  0  0  0  0 
 22 24  1  0  0  0  0 
 22 25  1  0  0  0  0 
  7 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.62342304294349

><pIC50 value against TTDC00166>
7.04095860767891

$$$$

          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
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    5.0125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.0667   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6 10  1  0     0  0
  7 13  2  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10 13  1  0     0  0
 11  4  1  0     0  0
 12  7  1  0     0  0
 13 20  1  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16  9  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19  4  2  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
 22 18  1  0     0  0
 23 27  1  0     0  0
 24 15  1  0     0  0
 25 15  1  0     0  0
 26 15  1  0     0  0
 27 18  2  0     0  0
 28 17  1  0     0  0
  9 14  2  0     0  0
 23 28  2  0     0  0
  6 12  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00166>
8

$$$$

          11280715202D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    4.7500   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.1792   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.1167   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.5000   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.1042   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
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  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  4  1  0     0  0
  7  2  2  0     0  0
  8  7  1  0     0  0
  9 10  2  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 20  1  0     0  0
 13  9  1  0     0  0
 14  4  2  0     0  0
 15  5  2  0     0  0
 16 12  1  0     0  0
 17 11  1  0     0  0
 18 12  2  0     0  0
 19 16  1  0     0  0
 20 27  1  0     0  0
 21  8  1  0     0  0
 22 10  1  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 11  2  0     0  0
 26 33  1  0     0  0
 27 24  1  0     0  0
 28 17  2  0     0  0
 29 19  1  0     0  0
 30 19  1  0     0  0
 31 19  1  0     0  0
 32 23  1  0     0  0
 33 22  2  0     0  0
 34 25  1  0     0  0
 35 34  2  0     0  0
  6  5  1  0     0  0
  8  9  1  0     0  0
 35 28  1  0     0  0
 13 26  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.16749108729376

><pIC50 value against TTDC00166>
6.76955107862173

$$$$

  Mrv0541 04051115152D          

 28 31  0  0  0  0            999 V2000
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  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  8  1  0  0  0  0
 18  7  2  0  0  0  0
 10  7  1  0  0  0  0
 28  9  1  0  0  0  0
 18  9  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 20 11  1  0  0  0  0
 12 14  1  0  0  0  0
 21 13  2  0  0  0  0
 14 16  2  0  0  0  0
 27 15  2  0  0  0  0
 28 15  1  0  0  0  0
 16 18  1  0  0  0  0
 25 17  1  0  0  0  0
 28 17  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
5.84314809892999

><pIC50 value against TTDC00166>
5.19893947015214

$$$$

  CDK    9/16/09,9:56

 30 34  0  0  0  0  0  0  0  0999 V2000
   -1.0630   -6.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -6.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -5.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -5.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -6.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811   -5.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -5.3939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -6.7278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -6.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3623   -5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -5.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -6.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568   -6.7395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548   -4.6841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739   -3.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676   -3.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1988   -3.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -3.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767   -1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792   -2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -5.6336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -6.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -6.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -6.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -5.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -5.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0 
 11 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3 24  1  0  0  0  0 
  5  1  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 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 10  2  0  0  0  0 
 25 30  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.85387196432176

><pIC50 value against TTDC00166>
6.46852108295774

$$$$

  SciTegic12131016242D

 28 30  0  0  0  0            999 V2000
   -3.9223   -8.9208    0.0000 N   0  0
   -3.9234   -9.7482    0.0000 C   0  0
   -3.2086  -10.1610    0.0000 N   0  0
   -2.4922   -9.7477    0.0000 C   0  0
   -2.4950   -8.9172    0.0000 C   0  0
   -3.2104   -8.5080    0.0000 C   0  0
   -3.2129   -7.6830    0.0000 O   0  0
   -4.6382  -10.1601    0.0000 N   0  0
   -1.7770  -10.1591    0.0000 N   0  0
   -1.7821   -8.5020    0.0000 N   0  0
   -1.0661   -8.9118    0.0000 O   0  0
   -4.6389  -10.9851    0.0000 C   0  0
   -5.3517  -11.3991    0.0000 C   0  0
   -5.3527  -12.2233    0.0000 C   0  0
   -4.6380  -12.6372    0.0000 C   0  0
   -3.9209  -12.2208    0.0000 C   0  0
   -3.9234  -11.3980    0.0000 C   0  0
   -2.4996   -7.2684    0.0000 C   0  0
   -2.5021   -6.4434    0.0000 C   0  0
   -1.7870   -6.0333    0.0000 C   0  0
   -1.7891   -5.2091    0.0000 C   0  0
   -2.5054   -4.7979    0.0000 C   0  0
   -3.2209   -5.2169    0.0000 C   0  0
   -3.2153   -6.0398    0.0000 C   0  0
   -4.6376  -13.4622    0.0000 S   0  0
   -5.3518  -13.8751    0.0000 N   0  0
   -4.2333  -14.1708    0.0000 O   0  0
   -3.8167  -13.4583    0.0000 O   0  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  2  8  1  0
 16 17  2  0
 17 12  1  0
  7 18  1  0
  4  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  2  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 24 19  1  0
  8 12  1  0
 15 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  2  0
 25 27  2  0
  1  2  2  0
 25 28  2  0
M  END

><pIC50 value against TTDC00088>
5.65757731917779

><pIC50 value against TTDC00166>
5.53760200210104

$$$$

  CDK    9/16/09,10:4

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

><pIC50 value against TTDC00088>
5.50863830616573

><pIC50 value against TTDC00166>
5.09151498112135

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.60205999132796

><pIC50 value against TTDC00166>
6.08990945440593

$$$$

          08180812492D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    3.5805   -8.8172    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5993   -9.6444    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3238  -10.0399    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2821   -8.3874    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0072   -8.7791    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0275   -9.6099    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8239   -9.8474    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2959   -9.1633    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7911   -8.5032    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1199   -9.1403    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0267   -7.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8293   -7.5213    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0650   -6.7307    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8708   -6.5406    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1067   -5.7551    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5396   -5.1575    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7335   -5.3517    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5013   -6.1347    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7736   -4.3664    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0229   -3.5761    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9846   -4.1253    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5615   -4.6110    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8562   -8.4222    0.0000 O   0  0  0  0  0  0           0  0  0
  9 11  2  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  1 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00166>
7.11350927482752

$$$$

  SciTegic          2D

 23 25  0  0  0  0            999 V2000
   -1.1979   -6.2446    0.0000 N   0  0
   -0.9429   -5.4600    0.0000 S   0  0
   -0.1583   -5.7150    0.0000 O   0  0
   -1.7276   -5.2051    0.0000 O   0  0
   -0.6880   -4.6754    0.0000 C   0  0
   -1.2400   -4.0623    0.0000 C   0  0
   -0.9851   -3.2777    0.0000 C   0  0
   -0.1781   -3.1062    0.0000 C   0  0
    0.0768   -2.3215    0.0000 N   0  0
    0.8838   -2.1500    0.0000 N   0  0
    1.1387   -1.3654    0.0000 C   0  0
    0.6538   -0.6979    0.0000 C   0  0
   -0.1712   -0.6979    0.0000 O   0  0
    1.1387   -0.0305    0.0000 N   0  0
    1.9233   -0.2854    0.0000 C   0  0
    2.6378    0.1271    0.0000 C   0  0
    3.3523   -0.2854    0.0000 C   0  0
    3.3523   -1.1104    0.0000 C   0  0
    4.0668   -1.5229    0.0000 Cl  0  0
    2.6378   -1.5229    0.0000 C   0  0
    1.9233   -1.1104    0.0000 C   0  0
    0.3739   -3.7192    0.0000 C   0  0
    0.1190   -4.5039    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
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 11 21  1  0
 15 21  1  0
  8 22  1  0
 22 23  2  0
  5 23  1  0
M  END

><pIC50 value against TTDC00088>
7.52287874528034

><pIC50 value against TTDC00166>
6.52287874528034

$$$$

          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
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   -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
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   -3.5687   -0.4194    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.2284    0.0759    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9034   -0.3985    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6606   -1.1870    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2155    0.9008    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4951    1.2989    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4818    2.1230    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1902    2.5474    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.9135    2.1418    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9232    1.3190    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7608    2.5239    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0531    2.1000    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0689    1.2729    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3653    0.8491    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6419    1.2465    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6267    2.0722    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3347    2.5007    0.0000 C   0  0  0  0  0  0           0  0  0
 12  3  2  0     0  0
  1  2  1  0     0  0
 10 13  1  0     0  0
  6  7  1  0     0  0
 13 14  2  0     0  0
  2  4  2  0     0  0
 14 15  1  0     0  0
  7  8  2  0     0  0
 15 16  2  0     0  0
  8  2  1  0     0  0
 16 17  1  0     0  0
  3  9  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
 15 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  1  3  1  0     0  0
  5  6  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.85387196432176

><pIC50 value against TTDC00166>
7.61978875828839

$$$$

          11280715182D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    0.6167    1.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3292    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6167    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542    1.9583    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417    2.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667    1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7667    0.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8208   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    3.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -2.1542    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.0875    2.7833    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6167   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000    3.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  5  2  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11 10  2  0     0  0
 12  8  2  0     0  0
 13  6  1  0     0  0
 14 11  1  0     0  0
 15  9  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 19  2  0     0  0
 19 10  1  0     0  0
 20 18  1  0     0  0
 21 17  1  0     0  0
 22 17  1  0     0  0
 23 21  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
  6  2  1  0     0  0
 20 14  2  0     0  0
 25 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.30102999566398

><pIC50 value against TTDC00166>
6.09691001300806

$$$$

  SciTegic12131016242D

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

><pIC50 value against TTDC00088>
8.30102999566398

><pIC50 value against TTDC00166>
7.82390874094432

$$$$

          11280715542D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
8.22184874961636

><pIC50 value against TTDC00166>
7.85387196432176

$$$$

          08180812492D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    2.7721  -25.7755    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7909  -26.6027    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5155  -26.9982    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4738  -25.3457    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1989  -25.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2192  -26.5683    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0156  -26.8057    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4876  -26.1216    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9827  -25.4615    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3116  -26.0986    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2184  -24.6709    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0210  -24.4797    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2566  -23.6891    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0624  -23.4990    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2983  -22.7135    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7313  -22.1158    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9252  -22.3101    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6930  -23.0931    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9653  -21.3247    0.0000 S   0  0  3  0  0  0           0  0  0
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    2.0478  -25.3806    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667  -24.5167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0277  -24.5558    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  1 23  1  0     0  0
  9 11  2  0     0  0
  4 24  1  0     0  0
 23 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.26760624017703

><pIC50 value against TTDC00166>
5.76955107862173

$$$$

  SciTegic02211115552D

 31 35  0  0  0  0            999 V2000
   -4.2682    0.3546    0.0000 C   0  0
   -3.5523   -0.0560    0.0000 C   0  0
   -2.8417    1.1849    0.0000 C   0  0
   -2.8414    0.3590    0.0000 C   0  0
   -2.0552    0.1038    0.0000 N   0  0
   -1.5690    0.7744    0.0000 C   0  0
   -2.0557    1.4406    0.0000 C   0  0
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   -3.5520    1.5966    0.0000 C   0  0
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   -1.8009    2.2253    0.0000 C   0  0
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   -0.4424    1.7870    0.0000 C   0  0
   -0.7003    1.0035    0.0000 C   0  0
   -0.1492    0.3881    0.0000 C   0  0
    0.6584    0.5611    0.0000 C   0  0
    0.9119    1.3507    0.0000 C   0  0
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    1.6201    0.6645    0.0000 O   0  0
    2.0057   -0.2625    0.0000 O   0  0
    1.2533   -2.2290    0.0000 C   0  0
    1.8052   -2.8395    0.0000 C   0  0
    2.6125   -2.6696    0.0000 C   0  0
    2.8651   -1.8797    0.0000 C   0  0
    2.3116   -1.2725    0.0000 N   0  0
  5  6  1  0
 14 15  1  0
  6  7  1  0
 15 16  1  0
  7  3  1  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
  3  4  1  0
 18 19  2  0
  8  1  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  1  2  1  0
 19 22  1  0
  2  4  2  0
 22 23  1  0
  9 10  1  0
 23 24  1  0
 10 11  1  0
 22 25  2  0
 11 12  2  0
 22 26  2  0
 12  8  1  0
 24 27  2  0
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 27 28  1  0
  6 13  2  0
 28 29  2  0
  4  5  1  0
 29 30  1  0
  7 14  2  0
 30 31  2  0
 31 24  1  0
M  END

><pIC50 value against TTDC00088>
8.01322826573375

><pIC50 value against TTDC00166>
7

$$$$

  Mrv0541 04051115152D          

 33 36  0  0  0  0            999 V2000
    0.0397   18.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318   17.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   17.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164   17.7280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838   18.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838   19.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513   17.7280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963   16.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   16.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   16.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   16.3622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190   15.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395   15.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244   15.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   15.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298   14.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   13.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737   13.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888   14.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   13.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0436   12.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   12.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504   11.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041   11.0300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4561   11.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   10.2230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602    9.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    9.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834   14.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   14.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220   15.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   15.4361    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  9  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 32 10  2  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  0  0  0  0
 26 22  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
 25 27  1  1  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 31 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00166>
7.95860731484177

$$$$

          02180811102D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.1917   -4.3680    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1906   -5.1949    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9050   -5.6075    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9032   -3.9555    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6180   -4.3644    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6215   -5.1969    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3402   -5.6080    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0601   -5.1910    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0567   -4.3585    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3334   -3.9429    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3289   -3.1184    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7728   -5.6006    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7737   -6.4262    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4880   -6.8364    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2019   -6.4221    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1970   -5.5935    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4821   -5.1869    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9176   -6.8315    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7695   -3.9440    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9035   -6.4319    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4776   -3.9560    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2359   -6.9189    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4893   -7.7034    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3138   -7.7049    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5699   -6.9212    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0183   -6.1169    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5186   -7.3246    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9084   -5.1767    0.0000 Cl  0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 14 15  2  0     0  0
  5  4  2  0     0  0
 15 16  1  0     0  0
  4  1  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8 12  1  0     0  0
  5 10  1  0     0  0
 15 18  1  0     0  0
  6  7  1  0     0  0
  9 19  1  0     0  0
  7  8  1  0     0  0
  3 20  1  0     0  0
  8  9  2  0     0  0
  1 21  1  0     0  0
 20 22  1  0     0  0
  9 10  1  0     0  0
  5  6  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
  2  3  1  0     0  0
 22 26  2  0     0  0
 12 13  2  0     0  0
 22 27  2  0     0  0
  3  6  2  0     0  0
 16 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.72124639904717

><pIC50 value against TTDC00166>
7.48148606012211

$$$$

  SciTegic11161115462D

 28 31  0  0  0  0            999 V2000
   15.6268   -2.8663    0.0000 N   0  0
   16.2893   -3.3628    0.0000 C   0  0
   16.0174   -4.1452    0.0000 C   0  0  1  0  0  0
   15.1925   -4.1336    0.0000 C   0  0  2  0  0  0
   14.9498   -3.3421    0.0000 C   0  0
   14.6970   -4.7902    0.0000 O   0  0
   16.4908   -4.8186    0.0000 O   0  0
   15.6393   -2.0431    0.0000 C   0  0
   12.7754    0.4366    0.0000 N   0  0
   12.7743   -0.3932    0.0000 C   0  0
   13.4918   -0.8052    0.0000 C   0  0
   14.2108   -0.3927    0.0000 C   0  0
   14.2079    0.4403    0.0000 N   0  0
   13.4900    0.8527    0.0000 C   0  0
   13.4875    1.6800    0.0000 N   0  0
   14.9208   -0.8024    0.0000 C   0  0
   14.9208   -1.6309    0.0000 C   0  0
   16.3552   -1.6285    0.0000 C   0  0
   16.3512   -0.7969    0.0000 C   0  0
   15.6337   -0.3902    0.0000 C   0  0
   15.6302    0.4372    0.0000 O   0  0
   12.0662   -0.8028    0.0000 N   0  0
   12.0686   -1.6247    0.0000 C   0  0
   11.3538   -2.0345    0.0000 C   0  0
   11.3542   -2.8528    0.0000 C   0  0
   12.0653   -3.2656    0.0000 C   0  0
   12.7778   -2.8538    0.0000 C   0  0
   12.7791   -2.0293    0.0000 C   0  0
 14  9  1  0
  3  7  1  6
 14 15  1  0
  1  8  1  0
 16 17  2  0
 17  8  1  0
  1  2  1  0
  8 18  2  0
  2  3  1  0
 18 19  1  0
  9 10  2  0
 19 20  2  0
 20 16  1  0
 12 16  1  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
  4  5  1  0
 22 23  1  0
 10 22  1  0
 23 24  1  0
 11 12  2  0
  1  5  1  0
 12 13  1  0
  4  6  1  1
 13 14  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END

><pIC50 value against TTDC00088>
7.22184874961636

><pIC50 value against TTDC00166>
7.69897000433602

$$$$

          11280715532D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    0.9563   -7.2004    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9550   -8.0280    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6680   -8.4408    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3873   -8.0275    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3842   -7.1964    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6661   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2400   -8.4394    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1022   -8.4393    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6666   -9.2658    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9517   -9.6769    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3804   -9.6795    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1714   -9.4180    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3192  -10.0813    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1602  -10.7528    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9468  -10.5044    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6107  -10.9940    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1442  -10.0743    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5507   -9.3564    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1312   -8.6466    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5369   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3628   -7.9219    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7812   -8.6378    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3730   -9.3523    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7702   -7.2044    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.1900   -6.4854    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0552   -6.7928    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4813   -7.6228    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0150   -6.4893    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4309   -5.7769    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4241   -7.2058    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2559   -5.7808    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6718   -5.0684    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2637   -4.3492    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.4978   -5.0697    0.0000 O   0  0  0  0  0  0           0  0  0
  4  8  1  0     0  0
 13 17  1  0     0  0
 17 18  1  0     0  0
  3  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 10 12  1  0     0  0
 21 24  1  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 24 26  2  0     0  0
  1  2  2  0     0  0
 24 27  2  0     0  0
  2  7  1  0     0  0
 25 28  1  0     0  0
 12 13  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 28 30  2  0     0  0
 14 15  2  0     0  0
 29 31  1  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
 32 33  1  0     0  0
 32 34  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.14874165128093

><pIC50 value against TTDC00166>
6.30627305107635

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
8.30102999566398

><pIC50 value against TTDC00166>
7.09691001300806

$$$$

          08180812492D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   -4.5779   -1.6339    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5591   -2.4610    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8345   -2.8565    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8762   -1.2041    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1511   -1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1308   -2.4266    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3344   -2.6641    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8624   -1.9800    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3673   -1.3198    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0384   -1.9569    0.0000 O   0  0  0  0  0  0           0  0  0
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   -1.3290   -0.3380    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0934    0.4526    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2876    0.6427    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0517    1.4282    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6187    2.0258    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4248    1.8316    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6570    1.0486    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3847    2.8169    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1354    3.6072    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1737    3.0581    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4032    2.5723    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3022   -1.2389    0.0000 Br  0  0  0  0  0  0           0  0  0
  9 11  2  0     0  0
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 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  1 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.22184874961636

><pIC50 value against TTDC00166>
6.10790539730952

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    3.2180   -9.1005    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2368   -9.9277    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9613  -10.3232    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9196   -8.6707    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6447   -9.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6650   -9.8933    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4614  -10.1307    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9334   -9.4466    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4286   -8.7865    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7574   -9.4236    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6642   -7.9959    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4668   -7.8047    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7025   -7.0141    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5083   -6.8240    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7442   -6.0385    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1771   -5.4408    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3710   -5.6351    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1388   -6.4181    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4111   -4.6497    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6604   -3.8595    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6221   -4.4086    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1990   -4.8944    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8973   -7.8460    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1719   -7.4530    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1534   -6.6302    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4289   -6.2373    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7249   -6.6691    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -7.4980    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -7.8871    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  4 23  1  0     0  0
  9 11  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  2  3  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.88605664769316

><pIC50 value against TTDC00166>
6.53760200210104

$$$$

  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 TTDC00088>
8

><pIC50 value against TTDC00166>
7.15490195998574

$$$$

          11280715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
5.69250396208679

><pIC50 value against TTDC00166>
5.60205999132796

$$$$

  CDK    9/16/09,9:48

 22 24  0  0  0  0  0  0  0  0999 V2000
   -4.1681   -2.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1693   -3.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -3.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -2.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562   -2.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279   -2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119   -2.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -1.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122   -3.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -3.7733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046   -2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -3.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -3.6044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918   -2.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -2.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120   -1.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    1.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0 
 11 14  2  0  0  0  0 
  5  6  2  0  0  0  0 
 13 12  2  0  0  0  0 
 12  8  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 13  1  0  0  0  0 
 12 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.95860731484177

><pIC50 value against TTDC00166>
6.82390874094432

$$$$

          05270816392D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
8.04575749056067

><pIC50 value against TTDC00166>
7.55284196865778

$$$$

  SciTegic05311213042D

 28 31  0  0  0  0            999 V2000
    0.7307   -3.9373    0.0000 C   0  0
   -0.0501   -4.2004    0.0000 C   0  0
    2.8225    0.1586    0.0000 S   0  0
    1.2192   -4.6137    0.0000 C   0  0
    0.7307   -5.2776    0.0000 N   0  0
   -0.0501   -5.0271    0.0000 C   0  0
    0.9895   -3.1565    0.0000 C   0  0
   -0.7724   -3.7870    0.0000 C   0  0
   -2.0918   -3.6492    0.0000 N   0  0
   -0.9478   -2.9854    0.0000 S   0  0
   -1.7619   -2.8977    0.0000 C   0  0
    2.5678   -0.6305    0.0000 C   0  0
   -1.4864   -4.2004    0.0000 C   0  0
    2.0209    0.3716    0.0000 O   0  0
    3.6200   -0.0543    0.0000 O   0  0
    3.0355    0.9603    0.0000 N   0  0
    1.7954   -2.9854    0.0000 N   0  0
    2.0459   -4.6137    0.0000 O   0  0
   -0.7724   -5.4405    0.0000 C   0  0
   -1.4864   -5.0271    0.0000 C   0  0
    3.1190   -1.2443    0.0000 C   0  0
    1.7536   -0.8059    0.0000 C   0  0
    2.0542   -2.1962    0.0000 C   0  0
    2.4468    1.5407    0.0000 C   0  0
    1.5031   -1.5825    0.0000 C   0  0
    2.8601   -2.0209    0.0000 C   0  0
    2.0710    2.9269    0.0000 O   0  0
    2.6597    2.3423    0.0000 C   0  0
  2  1  1  0
  3 12  1  0
  4  1  1  0
  5  4  1  0
  6  2  2  0
  7  1  2  0
  8  2  1  0
  9 13  1  0
 10  8  1  0
 11 10  1  0
 12 21  2  0
 13  8  2  0
 14  3  2  0
 15  3  2  0
 16  3  1  0
 17  7  1  0
 18  4  2  0
 19  6  1  0
 20 13  1  0
 21 26  1  0
 22 25  2  0
 23 17  1  0
 24 16  1  0
 25 23  1  0
 26 23  2  0
 27 28  1  0
 28 24  1  0
  5  6  1  0
 19 20  2  0
  9 11  2  0
 22 12  1  0
M  END

><pIC50 value against TTDC00088>
8.32790214206428

><pIC50 value against TTDC00166>
7.38721614328026

$$$$

  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
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    1.6008   -1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5764    5.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 29 28  1  0  0  0  0
 34 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
7.34678748622466

><pIC50 value against TTDC00166>
6.40011692792631

$$$$

  Mrv0541 04051115152D          

 22 24  0  0  0  0            999 V2000
    0.1486   -1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -1.6036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -2.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457   -2.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104   -0.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075    0.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485    0.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -0.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    1.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6143    1.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 22  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
5.60205999132796

><pIC50 value against TTDC00166>
7

$$$$

  CDK    9/16/09,9:45

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

><pIC50 value against TTDC00088>
7.30102999566398

><pIC50 value against TTDC00166>
6.52432881167557

$$$$

  CDK    9/16/09,9:59

 25 28  0  0  0  0  0  0  0  0999 V2000
   10.8288  -10.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0038  -10.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7488  -11.3763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4163  -11.8613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0837  -11.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8683  -11.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4814  -11.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2660  -11.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3098  -10.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5189   -9.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4288   -9.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613   -9.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8791  -10.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6612  -11.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2739  -10.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1026   -9.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3131   -9.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7038   -9.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4375  -12.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7150   -9.1269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5199   -9.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9314   -8.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3785   -7.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6254   -8.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9098   -7.8933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  5  6  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 16  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  7  9  2  0  0  0  0 
  8 19  1  6  0  0  0 
  4  5  2  0  0  0  0 
 16 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2 10  1  0  0  0  0 
 11 10  1  0  0  0  0 
 12 11  1  0  0  0  0 
 10 12  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 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 24 25  2  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
7.432

><pIC50 value against TTDC00166>
6.68193666503724

$$$$

  Mrv0541 04051115152D          

 24 27  0  0  0  0            999 V2000
    0.7128    0.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -1.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -2.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -2.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -3.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -4.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -3.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -2.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    3.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    3.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    3.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    0.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -1.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008   -0.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008    1.0977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161    0.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    1.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4273    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  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
 24 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 23 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  2  0  0  0  0
 17 18  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  2  0  0  0  0
M  END

><pIC50 value against TTDC00088>
6.01322826573375

><pIC50 value against TTDC00166>
5.79588001734407

$$$$

  CDK    9/16/09,9:55

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.6944   -2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -3.6440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -3.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063   -2.4039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202   -2.4043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490   -2.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -2.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1631   -3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435   -4.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -3.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129   -4.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454   -5.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001   -6.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252   -6.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -5.3669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648   -5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -5.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -4.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769   -4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921   -3.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757   -4.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930   -5.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057   -4.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -5.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297   -6.1026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170   -6.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956   -6.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480   -6.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  1  0  0  0  0 
  3 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  6  1  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
  1  7  1  0  0  0  0 
 26 31  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 29 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
7.43179827593301

><pIC50 value against TTDC00166>
6.74472749489669

$$$$

          11280715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.22402566887063

><pIC50 value against TTDC00166>
6.60906489289662

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.02227639471115

><pIC50 value against TTDC00166>
6.56863623584101

$$$$

  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 TTDC00088>
5.95860731484178

><pIC50 value against TTDC00166>
5.60205999132796

$$$$

  SciTegic          2D

 32 35  0  0  0  0            999 V2000
   -1.1979   -6.2446    0.0000 N   0  0
   -0.9429   -5.4600    0.0000 S   0  0
   -0.1583   -5.7150    0.0000 O   0  0
   -1.7276   -5.2051    0.0000 O   0  0
   -0.6880   -4.6754    0.0000 C   0  0
   -1.2400   -4.0623    0.0000 C   0  0
   -0.9851   -3.2777    0.0000 C   0  0
   -0.1781   -3.1062    0.0000 C   0  0
    0.0768   -2.3215    0.0000 N   0  0
    0.8838   -2.1500    0.0000 N   0  0
    1.1387   -1.3654    0.0000 C   0  0
    0.6538   -0.6979    0.0000 C   0  0
   -0.1712   -0.6979    0.0000 O   0  0
    1.1387   -0.0305    0.0000 N   0  0
    1.9233   -0.2854    0.0000 C   0  0
    2.6378    0.1271    0.0000 C   0  0
    3.3523   -0.2854    0.0000 C   0  0
    3.3523   -1.1104    0.0000 C   0  0
    2.6378   -1.5229    0.0000 C   0  0
    1.9233   -1.1104    0.0000 C   0  0
    4.0668   -1.5229    0.0000 C   0  0
    4.7812   -1.1104    0.0000 O   0  0
    4.0668   -2.3479    0.0000 N   0  0
    4.7812   -2.7604    0.0000 C   0  0
    4.7812   -3.5854    0.0000 C   0  0
    5.4957   -3.9979    0.0000 C   0  0
    5.4957   -4.8229    0.0000 C   0  0
    4.7812   -5.2354    0.0000 N   0  0
    4.0668   -4.8229    0.0000 C   0  0
    4.0668   -3.9979    0.0000 C   0  0
    0.3739   -3.7192    0.0000 C   0  0
    0.1190   -4.5039    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
 11 12  1  0
 12 13  2  0
 12 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
 11 20  1  0
 15 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 25 30  1  0
  8 31  1  0
 31 32  2  0
  5 32  1  0
M  END

><pIC50 value against TTDC00088>
8.05060999335509

><pIC50 value against TTDC00166>
7.13076828026902

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDC00088>
7.45593195564972

><pIC50 value against TTDC00166>
6.50863830616573

$$$$

          11280715542D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00166>
8.30102999566398

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
9.44369749923271

><pIC50 value against TTDC00166>
9.39794000867204

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.76955107862173

><pIC50 value against TTDC00166>
7.04575749056067

$$$$

          11280715262D 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
    3.7292   -4.4292    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   -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 S   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
    4.4417   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625   -2.7917    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
    5.1625   -2.7917    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
    5.8750   -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
    3.7292   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  6  2  0     0  0
  5  1  1  0     0  0
  6  5  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  4  1  0     0  0
 13 10  1  0     0  0
 14 20  1  0     0  0
 15 12  1  0     0  0
 16 10  1  0     0  0
 17 13  1  0     0  0
 18  5  2  0     0  0
 19 15  2  0     0  0
 20 16  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 15  1  0     0  0
 27 19  1  0     0  0
 28 26  2  0     0  0
 29 28  1  0     0  0
  4  7  1  0     0  0
  9  3  1  0     0  0
 14 17  1  0     0  0
 29 27  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.82390874094432

><pIC50 value against TTDC00166>
6.95860731484177

$$$$

  CDK    9/16/09,10:5

 29 33  0  0  0  0  0  0  0  0999 V2000
   -3.6011  -11.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011  -12.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889  -12.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889  -10.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767  -11.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767  -12.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952  -12.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121  -11.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951  -10.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403  -13.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -9.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -9.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419   -8.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -9.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -8.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -9.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104  -10.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120  -11.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967  -11.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974  -10.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794  -10.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948  -10.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348  -10.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529   -9.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -9.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873  -13.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012  -13.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997  -14.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 11  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 22  1  0  0  0  0 
 21 18  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  4  2  0  0  0  0 
  7 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 21 26  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3 27  1  0  0  0  0 
  1  4  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.41116827440579

><pIC50 value against TTDC00166>
5.06905096883248

$$$$

          11280715232D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    2.5000   -0.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7792    0.4458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7792   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    0.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9917   -0.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4792    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -0.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5000    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7875    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -1.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7875    2.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0750    3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875    4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  5  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  8  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15 14  1  0     0  0
 16 14  1  0     0  0
 17 13  1  0     0  0
 18 13  1  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 21 20  1  0     0  0
  9  7  1  0     0  0
  2  6  2  0     0  0
 19 21  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.92081875395237

><pIC50 value against TTDC00166>
5.69897000433602

$$$$

          11280715162D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    2.2750   -7.1542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7792   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -6.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0375   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167    0.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8667   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -6.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1500   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4292    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -3.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4417   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -7.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9375   -6.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7875   -7.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8667   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5792   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125    1.4458    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0000    0.2000    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0042    1.0250    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5792   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -7.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -1.0125    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2542   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  8  1  0     0  0
  4 16  1  0     0  0
  5  2  2  0     0  0
  6 11  1  0     0  0
  7 14  1  0     0  0
  8  4  2  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11 13  1  0     0  0
 12  1  1  0     0  0
 13  9  2  0     0  0
 14 23  1  0     0  0
 15  5  1  0     0  0
 16 31  1  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19  9  1  0     0  0
 20  1  1  0     0  0
 21  7  2  0     0  0
 22 15  2  0     0  0
 23 22  1  0     0  0
 24 25  1  0     0  0
 25 19  2  0     0  0
 26  6  1  0     0  0
 27  6  1  0     0  0
 28  6  1  0     0  0
 29 12  2  0     0  0
 30 12  1  0     0  0
 31 33  1  0     0  0
 32 19  1  0     0  0
 33 30  2  0     0  0
 34 29  1  0     0  0
 35 15  1  0     0  0
 36 35  2  0     0  0
 37 36  1  0     0  0
 34 31  2  0     0  0
  5  3  1  0     0  0
 37 23  2  0     0  0
 24 11  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.21041928783557

><pIC50 value against TTDC00166>
6.1001794975729

$$$$

  SciTegic01161211232D

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

><pIC50 value against TTDC00088>
7.52287874528034

><pIC50 value against TTDC00166>
6.38721614328026

$$$$

          11280715022D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.2839966563652

><pIC50 value against TTDC00166>
5.67778070526608

$$$$

  SciTegic11161115462D

 20 22  0  0  0  0            999 V2000
   23.0542   -1.1891    0.0000 N   0  0
   23.7291   -1.6624    0.0000 C   0  0
   23.4907   -2.4504    0.0000 C   0  0
   22.6642   -2.4676    0.0000 C   0  0
   22.3961   -1.6866    0.0000 C   0  0
   23.9882   -3.1085    0.0000 O   0  0
   23.0394   -0.3642    0.0000 C   0  0
   20.1819    2.1084    0.0000 N   0  0
   20.1807    1.2810    0.0000 C   0  0
   20.8956    0.8681    0.0000 C   0  0
   21.6120    1.2815    0.0000 C   0  0
   21.6091    2.1120    0.0000 N   0  0
   20.8938    2.5211    0.0000 C   0  0
   20.8913    3.3461    0.0000 N   0  0
   22.3236    0.8709    0.0000 C   0  0
   22.3235    0.0447    0.0000 C   0  0
   23.7526    0.0471    0.0000 C   0  0
   23.7486    0.8764    0.0000 C   0  0
   23.0338    1.2840    0.0000 C   0  0
   23.0302    2.1089    0.0000 O   0  0
  4  5  1  0
 10 11  2  0
  1  5  1  0
 11 12  1  0
  3  6  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
  1  7  1  0
  1  2  1  0
 15 16  2  0
 16  7  1  0
  2  3  1  0
  7 17  2  0
  8  9  2  0
 17 18  1  0
  3  4  1  0
 18 19  2  0
 19 15  1  0
 11 15  1  0
  9 10  1  0
 19 20  1  0
M  END

><pIC50 value against TTDC00088>
5.67571754470231

><pIC50 value against TTDC00166>
5.52432881167557

$$$$

          11280715502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    4.4134    3.0110    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7875    2.4645    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1155    1.7031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1245    2.5878    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9411    1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6534    1.3549    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2769    1.9005    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9501    2.6631    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1031    1.9201    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5314    1.2150    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4995    2.6436    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6941    0.9938    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0976    0.2743    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6762   -0.4350    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9226    0.2640    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0806   -1.1498    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6652   -1.8549    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0689   -2.5693    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8911   -2.5770    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3078   -1.8643    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9017   -1.1528    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3243    2.6621    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7526    1.9570    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3562    1.2335    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7846    0.5284    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2982   -3.2945    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9610   -4.0445    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5700   -4.6011    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -4.1939    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1219   -3.3857    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 13 15  2  0     0  0
  6  7  1  0     0  0
 16 14  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
  8  4  1  0     0  0
 17 18  1  0     0  0
  4  5  1  0     0  0
 18 19  2  0     0  0
  7  9  1  0     0  0
 19 20  1  0     0  0
  2  3  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  9 10  2  0     0  0
 11 22  1  0     0  0
 22 23  1  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  1  0     0  0
  3 12  1  0     0  0
 19 26  1  0     0  0
 26 27  1  0     0  0
  3  5  2  0     0  0
 12 13  1  0     0  0
  4  1  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.48148606012211

><pIC50 value against TTDC00166>
6.39794000867204

$$$$

          08180812492D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    3.5846   -9.6589    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6034  -10.4860    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.2863   -9.2291    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0114   -9.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0317  -10.4516    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8281  -10.6891    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3001  -10.0050    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7952   -9.3448    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1241   -9.9819    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0309   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8335   -8.3630    0.0000 N   0  0  0  0  0  0           0  0  0
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    8.1108   -6.5968    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5438   -5.9992    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7377   -6.1934    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5055   -6.9764    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7778   -5.2081    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0271   -4.4178    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9888   -4.9669    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5657   -5.4527    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8988  -10.9151    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1749  -10.5194    0.0000 O   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  2 23  1  0     0  0
  9 11  2  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.21467016498923

><pIC50 value against TTDC00166>
6.13076828026902

$$$$

  Mrv0541 04051115152D          

 26 28  0  0  0  0            999 V2000
    2.4025   -3.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025   -2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2591   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9736   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -1.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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   -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
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    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
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 20 21  1  0  0  0  0
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 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 TTDC00088>
9.22184874961636

><pIC50 value against TTDC00166>
6.69897000433602

$$$$

          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
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    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
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    6.9917   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  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 TTDC00088>
7.30102999566398

><pIC50 value against TTDC00166>
6.6458915608526

$$$$

          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
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    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 TTDC00088>
6.60205999132796

><pIC50 value against TTDC00166>
6.79588001734407

$$$$

          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
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    6.2292   -2.0625    0.0000 C   0  0  3  0  0  0           0  0  0
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    3.3750   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.6625   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  7  2  0     0  0
  9 13  2  0     0  0
 10 12  1  0     0  0
 11  4  1  0     0  0
 12 17  2  0     0  0
 13  5  1  0     0  0
 14  2  1  0     0  0
 15  6  2  0     0  0
 16 24  1  0     0  0
 17 21  1  0     0  0
 18 20  2  0     0  0
 19 11  1  0     0  0
 20 19  1  0     0  0
 21 19  2  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
  4  9  1  0     0  0
  8  6  1  0     0  0
 29 28  1  0     0  0
 12 18  1  0     0  0
 16 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.55284196865778

><pIC50 value against TTDC00166>
6.56066730616974

$$$$

          11280715242D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    4.1042   -7.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5500   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -2.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0542   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5292   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -8.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9292   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1167   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5542   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4000   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3875   -8.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  4  1  0     0  0
  4 15  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  3  2  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 19  1  0     0  0
 16  7  1  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19 22  1  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23 20  1  0     0  0
 24 12  1  0     0  0
 25 12  1  0     0  0
 26 23  1  0     0  0
 27 23  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 19 21  2  0     0  0
  5  6  2  0     0  0
 10  8  1  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.2518119729938

><pIC50 value against TTDC00166>
7.11350927482752

$$$$

  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 TTDC00088>
5.72124639904717

><pIC50 value against TTDC00166>
5.02227639471115

$$$$

          11280715232D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    5.5500   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -2.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0542   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5292   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5542   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1167   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -5.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -1.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8292   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  5  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  8  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13 12  2  0     0  0
 14 11  1  0     0  0
 15 13  1  0     0  0
 16 20  1  0     0  0
 17 14  1  0     0  0
 18 19  2  0     0  0
 19 12  1  0     0  0
 20 15  1  0     0  0
 21 18  1  0     0  0
 22 17  1  0     0  0
 23 17  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
  9  7  1  0     0  0
  6  2  2  0     0  0
 15 21  2  0     0  0
 26 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.39794000867204

><pIC50 value against TTDC00166>
6.52287874528034

$$$$

  SciTegic01161211222D

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

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00166>
8.22184874961636

$$$$

          11280715162D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -0.6833   -3.2500    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8250   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1375   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -3.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0208   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1708   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5083   -3.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167    0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7750   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  6  1  0     0  0
  4  9  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9 16  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  1  1  0     0  0
 13  8  2  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 19  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20 17  1  0     0  0
 21  8  1  0     0  0
 22 21  2  0     0  0
 23 22  1  0     0  0
 24 20  1  0     0  0
 18 16  2  0     0  0
  5  3  2  0     0  0
 23 17  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.61083391563547

><pIC50 value against TTDC00166>
6.40011692792631

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDC00088>
6.17263072694618

><pIC50 value against TTDC00166>
5.97102229479122

$$$$

  SciTegic07111213592D

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

><pIC50 value against TTDC00088>
7.42021640338319

><pIC50 value against TTDC00166>
6.31875876262441

$$$$

  SciTegic01161211253D

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

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00166>
6.69897000433602

$$$$

  SciTegic01161211222D

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

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00166>
6.69897000433602

$$$$

          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 Cl  0  0  0  0  0  0           0  0  0
    3.1167   -4.3375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5667   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6 10  1  0     0  0
  7 13  2  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10 13  1  0     0  0
 11  4  1  0     0  0
 12  7  1  0     0  0
 13 20  1  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16  9  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19  4  2  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
 22 18  1  0     0  0
 23 27  1  0     0  0
 24 15  1  0     0  0
 25 15  1  0     0  0
 26 15  1  0     0  0
 27 18  2  0     0  0
 28 17  1  0     0  0
  9 14  2  0     0  0
 23 28  2  0     0  0
  6 12  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.52287874528034

><pIC50 value against TTDC00166>
7.52287874528034

$$$$

  SciTegic05311213042D

 32 36  0  0  0  0            999 V2000
    2.4969   -2.4887    0.0000 S   0  0
    0.4412   -6.5836    0.0000 C   0  0
   -0.3454   -6.8458    0.0000 C   0  0
    2.7508   -1.7021    0.0000 N   0  0
    0.9281   -7.2536    0.0000 C   0  0
    0.4494   -7.9195    0.0000 N   0  0
   -0.3371   -7.6698    0.0000 C   0  0
    0.6909   -5.8054    0.0000 C   0  0
   -1.0570   -6.4338    0.0000 C   0  0
    3.5623   -1.5398    0.0000 C   0  0
   -2.3929   -6.2965    0.0000 N   0  0
    2.2472   -3.2752    0.0000 C   0  0
   -1.2318   -5.6223    0.0000 S   0  0
   -2.0558   -5.5432    0.0000 C   0  0
    1.6979   -2.2722    0.0000 O   0  0
    3.2877   -2.7009    0.0000 O   0  0
   -1.7811   -6.8458    0.0000 C   0  0
    1.4899   -5.6223    0.0000 N   0  0
    3.8120   -0.7616    0.0000 N   0  0
    1.7521   -7.2453    0.0000 O   0  0
   -1.0570   -8.0901    0.0000 C   0  0
   -1.7686   -7.6781    0.0000 C   0  0
    1.4399   -3.4500    0.0000 C   0  0
    2.8008   -3.8869    0.0000 C   0  0
    1.7479   -4.8441    0.0000 C   0  0
    2.2015   -1.0904    0.0000 C   0  0
    2.5511   -4.6693    0.0000 C   0  0
    1.1902   -4.2365    0.0000 C   0  0
    4.1075   -2.1516    0.0000 C   0  0
    4.6193   -0.5910    0.0000 C   0  0
    4.9107   -1.9893    0.0000 C   0  0
    5.1729   -1.2027    0.0000 C   0  0
  2  8  2  0
  3  2  1  0
  4  1  1  0
  5  2  1  0
  6  5  1  0
  7  3  2  0
  8 18  1  0
  9  3  1  0
 10  4  1  0
 11 17  1  0
 12  1  1  0
 13  9  1  0
 14 13  1  0
 15  1  2  0
 16  1  2  0
 17  9  2  0
 18 25  1  0
 19 10  1  0
 20  5  2  0
 21  7  1  0
 22 17  1  0
 23 12  2  0
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 25 27  1  0
 26  4  1  0
 27 24  2  0
 28 23  1  0
 29 10  2  0
 30 19  2  0
 31 29  1  0
 32 31  2  0
 28 25  2  0
 30 32  1  0
  7  6  1  0
 22 21  2  0
 14 11  2  0
M  END

><pIC50 value against TTDC00088>
8.2518119729938

><pIC50 value against TTDC00166>
7.19382002601611

$$$$

          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
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    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
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   -0.1958   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.2292    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125    1.3458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1958   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
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   -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
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 17 20  1  0     0  0
 18  8  1  0     0  0
 19 18  1  0     0  0
 20 18  2  0     0  0
 21 10  1  0     0  0
 22  6  1  0     0  0
 23  6  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 10 15  1  0     0  0
  5  3  1  0     0  0
 29 28  1  0     0  0
 16  9  1  0     0  0
 25 12  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.08618614761628

><pIC50 value against TTDC00166>
7.52287874528034

$$$$

          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 TTDC00088>
5.67571754470231

><pIC50 value against TTDC00166>
6.88605664769316

$$$$

          08180812492D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -3.7695   -2.2047    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7507   -3.0319    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0262   -3.4274    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0679   -1.7749    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3428   -2.1666    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3225   -2.9974    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5261   -3.2349    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0541   -2.5508    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5589   -1.8907    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2301   -2.5278    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3233   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5207   -0.9088    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2850   -0.1182    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5208    0.0719    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7567    0.8574    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1896    1.4550    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6165    1.2608    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8487    0.4778    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4236    2.2461    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6729    3.0364    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3654    2.4872    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2115    2.0015    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4923   -1.8075    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5124   -0.9828    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1966   -2.2373    0.0000 O   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  9 11  2  0     0  0
 23 24  1  0     0  0
 23 25  2  0     0  0
  1 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.55284196865778

><pIC50 value against TTDC00166>
6.82390874094432

$$$$

  Mrv0541 04051115152D          

 30 32  0  0  0  0            999 V2000
    2.0621    0.1291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514    1.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    1.3666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6332    0.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6363    0.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477   -1.1084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0813   -2.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5102   -2.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247   -2.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7766    1.3666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4911    2.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911    3.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056    2.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0621    3.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133    2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457    2.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  1  2  0  0  0  0
  2  3  1  0  0  0  0
 29  2  1  0  0  0  0
 30  2  1  0  0  0  0
  4  3  1  0  0  0  0
 10  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  6  5  2  0  0  0  0
  6 22  1  0  0  0  0
  8  7  1  0  0  0  0
  7 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 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
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 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
8.22184874961636

><pIC50 value against TTDC00166>
8.22184874961636

$$$$

          11280715522D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
5.76955107862173

><pIC50 value against TTDC00166>
6.22184874961636

$$$$

          11280715102D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    7.5417   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -8.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5417   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -8.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3167   -7.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1167   -7.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8292   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -6.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5917   -9.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4042   -8.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1167   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -8.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6917   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -9.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  7  1  0     0  0
 11  2  1  0     0  0
 12  9  1  0     0  0
 13 10  1  0     0  0
 14 13  1  0     0  0
 15 19  1  0     0  0
 16 12  1  0     0  0
 17 11  1  0     0  0
 18 11  1  0     0  0
 19 16  1  0     0  0
 20 14  1  0     0  0
 21 14  2  0     0  0
 22 21  1  0     0  0
 23 20  2  0     0  0
 24 22  2  0     0  0
  6  7  2  0     0  0
  5  8  2  0     0  0
 24 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.09691001300806

><pIC50 value against TTDC00166>
5.69897000433602

$$$$

          11280715322D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.14266750356873

><pIC50 value against TTDC00166>
5.69897000433602

$$$$

          08180812492D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   12.6612   -8.7629    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6801   -9.5904    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4049   -9.9860    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3632   -8.3329    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0886   -8.7248    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1089   -9.5559    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9057   -9.7935    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3779   -9.1091    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8728   -8.4486    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2022   -9.0860    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1086   -7.6577    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9115   -7.4664    0.0000 N   0  0  0  0  0  0           0  0  0
   16.1473   -6.6754    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9535   -6.4852    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1895   -5.6994    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6221   -5.1015    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8157   -5.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5834   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8562   -4.3101    0.0000 S   0  0  3  0  0  0           0  0  0
   17.1057   -3.5194    0.0000 N   0  0  0  0  0  0           0  0  0
   16.0669   -4.0687    0.0000 O   0  0  0  0  0  0           0  0  0
   17.6445   -4.5548    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3409   -7.5078    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6151   -7.1146    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9179   -7.5489    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1897   -7.1603    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1662   -6.3373    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4388   -5.9488    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7372   -6.3853    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7677   -7.2144    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4956   -7.5990    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
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 16 17  1  0     0  0
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 17 18  2  0     0  0
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 16 19  1  0     0  0
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 19 21  2  0     0  0
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 19 22  2  0     0  0
  5  6  1  0     0  0
  4 23  1  0     0  0
  9 11  2  0     0  0
 23 24  1  0     0  0
 25 24  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  2  3  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  2  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.67778070526608

><pIC50 value against TTDC00166>
6.53760200210104

$$$$

  Mrv0541 04051115152D          

 24 27  0  0  0  0            999 V2000
    0.9475   -0.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -0.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    0.0960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2330   -1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815   -1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -1.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -0.8639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -0.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677   -0.3210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7103    0.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253    1.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4541    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679    2.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
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 22 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
6.46852108295774

><pIC50 value against TTDC00166>
7.45593195564972

$$$$

          11280715512D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   13.3836  -10.3985    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6672   -9.9852    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6700   -9.1547    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3854   -8.7455    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0984   -9.9857    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0972   -9.1567    0.0000 N   0  0  3  0  0  0           0  0  0
   14.8852   -8.8994    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3734   -9.5693    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8872  -10.2406    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3872   -7.9205    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1026   -7.5096    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8133   -7.9282    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5282   -7.5180    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5304   -6.6921    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8119   -6.2782    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0999   -6.6908    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2453   -6.2802    0.0000 S   0  0  3  0  0  0           0  0  0
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   11.9508  -11.2216    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2356  -11.6329    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5231  -10.3943    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  2  0     0  0
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 14 17  1  0     0  0
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 17 18  1  0     0  0
  8  9  1  0     0  0
 17 19  2  0     0  0
  9  5  2  0     0  0
 17 20  2  0     0  0
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  4 10  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  1  2  2  0     0  0
 22 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.39794000867204

><pIC50 value against TTDC00166>
5.46852108295775

$$$$

  CDK    9/16/09,9:55

 32 34  0  0  0  0  0  0  0  0999 V2000
   17.7277   -7.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7266   -8.6482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4414   -9.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1578   -8.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1550   -7.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4396   -7.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4412   -9.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7787  -10.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0334  -11.1555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8585  -11.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3433  -11.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0679   -9.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3007   -8.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5929   -9.8821    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4413   -8.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1577   -9.8835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4439  -10.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4451  -11.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7313  -11.5358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7326  -12.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0162  -11.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8730   -9.0591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
  1 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  2  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  2  0  0  0  0 
 22 17  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 23  1  0  0  0  0 
 11  7  1  0  0  0  0 
 20 24  1  0  0  0  0 
  5  6  2  0  0  0  0 
 24 25  2  0  0  0  0 
 10 12  1  0  0  0  0 
 24 26  1  0  0  0  0 
  6  1  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  1  2  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  3  7  1  0  0  0  0 
 29 31  1  0  0  0  0 
 13 15  1  0  0  0  0 
  4 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00166>
9

$$$$

          11280715102D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    2.5542    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375    4.1875    0.0000 S   0  0  3  0  0  0           0  0  0
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    4.3792    3.4083    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.0542   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  3  2  0     0  0
  7  1  1  0     0  0
  8 15  2  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  7  2  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14  2  1  0     0  0
 15 20  1  0     0  0
 16 19  2  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19 17  1  0     0  0
 20 17  2  0     0  0
 21  6  1  0     0  0
 22 23  1  0     0  0
 23 12  2  0     0  0
  5  6  1  0     0  0
 22 21  2  0     0  0
  8 16  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.33724216831843

><pIC50 value against TTDC00166>
6.95860731484177

$$$$

          08180812492D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
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   -4.7966   -9.9319    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.6048   -8.7907    0.0000 C   0  0  0  0  0  0           0  0  0
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  5  6  1  0     0  0
  4 23  1  0     0  0
  9 11  2  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.46852108295774

><pIC50 value against TTDC00166>
7.38721614328026

$$$$

          08180812492D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   11.5513  -25.4380    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5701  -26.2652    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2947  -26.6607    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2530  -25.0082    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9780  -25.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9983  -26.2308    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7948  -26.4682    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2667  -25.7841    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7619  -25.1240    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0907  -25.7611    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9976  -24.3334    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8001  -24.1422    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0358  -23.3516    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8416  -23.1615    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0775  -22.3760    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5104  -21.7783    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7043  -21.9726    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4722  -22.7556    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7444  -20.9872    0.0000 S   0  0  3  0  0  0           0  0  0
   15.9937  -20.1970    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9555  -20.7461    0.0000 O   0  0  0  0  0  0           0  0  0
   16.5323  -21.2319    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2306  -24.1835    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8243  -25.0429    0.0000 N   0  3  0  0  0  0           0  0  0
   10.1201  -25.4727    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8042  -24.2182    0.0000 O   0  5  0  0  0  0           0  0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  4 23  1  0     0  0
  9 11  2  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
 24 26  1  0     0  0
  1 24  1  0     0  0
M  CHG  2  24   1  26  -1
M  END

><pIC50 value against TTDC00088>
8.33724216831843

><pIC50 value against TTDC00166>
7.06048074738138

$$$$

  CDK    9/16/09,10:4

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

><pIC50 value against TTDC00088>
5.50863830616573

><pIC50 value against TTDC00166>
5.01322826573375

$$$$

          11280715102D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    6.9042   -8.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1167   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -7.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3792   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -8.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6917   -7.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4042   -6.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6917   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -9.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6917   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -9.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  6  1  0     0  0
 10  7  2  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14 11  1  0     0  0
 15 11  1  0     0  0
 16 13  2  0     0  0
 17 13  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
  4  3  1  0     0  0
  6  8  2  0     0  0
 19 20  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.34678748622466

><pIC50 value against TTDC00166>
5.45593195564972

$$$$

          11280715502D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
   13.2558   -6.0727    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6300   -6.6192    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9579   -7.3807    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9671   -6.4960    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7837   -7.3046    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4960   -7.7289    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1195   -7.1832    0.0000 N   0  0  3  0  0  0           0  0  0
   14.7927   -6.4206    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9457   -7.1636    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3741   -7.8688    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3422   -6.4401    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5365   -8.0900    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9401   -8.8096    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5187   -9.5189    0.0000 C   0  0  2  0  0  0           0  0  0
   13.7651   -8.8200    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9231  -10.2338    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5076  -10.9390    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1504  -10.9483    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7443  -10.2368    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1671   -6.4217    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5954   -7.1268    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1990   -7.8504    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6273   -8.5554    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7336  -11.6610    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9117  -11.6527    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4954  -12.3593    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8998  -13.0745    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7249  -13.0789    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1375  -12.3718    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6937   -9.5101    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 13 15  2  0     0  0
  6  7  1  0     0  0
 16 14  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 25  1  0     0  0
  8  4  1  0     0  0
 24 18  1  0     0  0
  4  5  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  7  9  1  0     0  0
 11 20  1  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
  9 10  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
  9 11  1  0     0  0
  1  2  1  0     0  0
 24 25  1  0     0  0
  3 12  1  0     0  0
 25 26  2  0     0  0
  3  5  2  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
  4  1  2  0     0  0
 28 29  1  0     0  0
 29 24  2  0     0  0
 13 14  1  0     0  0
 14 30  1  6     0  0
M  END

><pIC50 value against TTDC00088>
7.44369749923271

><pIC50 value against TTDC00166>
6.1249387366083

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDC00088>
5.45867042233331

><pIC50 value against TTDC00166>
5.48109142630859

$$$$

          08180812492D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   12.8430  -24.9422    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8618  -25.7694    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5863  -26.1649    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5446  -24.5124    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2697  -24.9041    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2900  -25.7349    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0864  -25.9724    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5584  -25.2883    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0536  -24.6282    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3824  -25.2653    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2892  -23.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   16.0918  -23.6463    0.0000 N   0  0  0  0  0  0           0  0  0
   16.3275  -22.8557    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1333  -22.6656    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3692  -21.8801    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8021  -21.2825    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9960  -21.4767    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7638  -22.2597    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0361  -20.4914    0.0000 S   0  0  3  0  0  0           0  0  0
   17.2854  -19.7011    0.0000 N   0  0  0  0  0  0           0  0  0
   16.2471  -20.2503    0.0000 O   0  0  0  0  0  0           0  0  0
   17.8240  -20.7360    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1202  -24.5450    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1001  -23.7203    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4159  -24.9748    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3757  -23.3253    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3556  -22.5005    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0625  -22.0741    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0428  -21.2501    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3179  -20.8543    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6114  -21.2886    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6347  -22.1112    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7857  -22.4711    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4911  -22.0433    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9322  -22.5437    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2063  -22.1516    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  9 11  2  0     0  0
 23 24  1  0     0  0
 23 25  2  0     0  0
  1 23  1  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  2  0     0  0
  1  2  2  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
  5  4  2  0     0  0
 28 33  1  0     0  0
 15 16  2  0     0  0
 33 34  1  0     0  0
  6  7  1  0     0  0
 32 35  1  0     0  0
 16 17  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.76955107862173

><pIC50 value against TTDC00166>
8.03151705144606

$$$$

  SciTegic01161211243D

 25 28  0  0  0  0            999 V2000
   12.0014   -4.9746    0.0000 C   0  0
   11.9830   -3.6382    0.0000 N   0  0
   11.5103   -4.3133    0.0000 N   0  0
   12.7735   -3.8832    0.0000 C   0  0
   12.7831   -4.7083    0.0000 N   0  0
   13.5708   -4.9541    0.0000 N   0  0
   14.0480   -4.2809    0.0000 C   0  0
   13.5552   -3.6191    0.0000 S   0  0
   14.8697   -4.2726    0.0000 C   0  0
   11.5967   -5.6935    0.0000 C   0  0
   15.2750   -3.5541    0.0000 C   0  0
   16.0986   -3.4547    0.0000 S   0  0
   16.2620   -2.6460    0.0000 C   0  0
   15.5434   -2.2407    0.0000 N   0  0
   14.9360   -2.7989    0.0000 C   0  0
   14.1279   -2.6327    0.0000 O   0  0
   17.0123   -2.3029    0.0000 N   0  0
   10.7717   -5.7024    0.0000 O   0  0
   10.3670   -6.4213    0.0000 C   0  0
    9.5434   -6.4282    0.0000 C   0  0
    9.1388   -7.1463    0.0000 C   0  0
    9.5591   -7.8572    0.0000 C   0  0
   10.3882   -7.8456    0.0000 C   0  0
   10.7892   -7.1270    0.0000 C   0  0
    9.1553   -8.5767    0.0000 Cl  0  0
  4  2  2  0
  2  3  1  0
  3  1  2  0
  5  6  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
  6  7  2  0
 15 16  1  0
  7  8  1  0
 13 17  1  0
  8  4  1  0
 10 18  1  0
  4  5  1  0
 18 19  1  0
  7  9  1  0
 19 20  2  0
  1  5  1  0
 20 21  1  0
  1 10  1  0
 21 22  2  0
 22 23  1  0
  9 11  1  0
 23 24  2  0
 24 19  1  0
 11 12  1  0
 22 25  1  0
M  END

><pIC50 value against TTDC00088>
6.74472749489669

><pIC50 value against TTDC00166>
6.04095860767891

$$$$

          11280715232D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.6500   -5.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0917   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.1000   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5917   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9417   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8250   -5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1000    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -6.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3667   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    0.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2250   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  4  1  0     0  0
  4 13  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11  7  2  0     0  0
 12 10  2  0     0  0
 13 19  1  0     0  0
 14 11  1  0     0  0
 15  7  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18  8  1  0     0  0
 19 21  1  0     0  0
 20  1  1  0     0  0
 21 15  2  0     0  0
 22 11  1  0     0  0
 23 18  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
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 27 24  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 19 14  2  0     0  0
  5  6  2  0     0  0
 12  9  1  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.15490195998574

><pIC50 value against TTDC00166>
6.98716277529483

$$$$

          11280715092D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   -0.6333    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0792   -1.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0625    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5792    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208    0.3833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3458    1.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1458   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750    1.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7917    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000    2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000    3.7708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6 11  2  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10  5  2  0     0  0
 11  2  1  0     0  0
 12  8  1  0     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15 12  1  0     0  0
 16 14  1  0     0  0
 17  3  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
  5  2  1  0     0  0
  6 10  1  0     0  0
 16 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.74472749489669

><pIC50 value against TTDC00166>
6.55284196865778

$$$$

  SciTegic11161115462D

 27 30  0  0  0  0            999 V2000
   10.4217  -23.6899    0.0000 N   0  0
   11.0824  -24.1849    0.0000 C   0  0
   10.8112  -24.9651    0.0000 C   0  0  1  0  0  0
    9.9886  -24.9537    0.0000 C   0  0  2  0  0  0
    9.7466  -24.1642    0.0000 C   0  0
    9.4945  -25.6086    0.0000 O   0  0
   11.2833  -25.6368    0.0000 O   0  0
   10.4341  -22.8690    0.0000 C   0  0
    7.5781  -20.3960    0.0000 N   0  0
    7.5770  -21.2234    0.0000 C   0  0
    8.2925  -21.6343    0.0000 C   0  0
    9.0096  -21.2230    0.0000 C   0  0
    9.0067  -20.3924    0.0000 N   0  0
    8.2907  -19.9811    0.0000 C   0  0
    8.2882  -19.1560    0.0000 N   0  0
    9.7176  -21.6316    0.0000 C   0  0
    9.7176  -22.4579    0.0000 C   0  0
   11.1480  -22.4555    0.0000 C   0  0
   11.1441  -21.6261    0.0000 C   0  0
   10.4286  -21.2206    0.0000 C   0  0
   10.4251  -20.3954    0.0000 O   0  0
    6.8709  -21.6320    0.0000 N   0  0
    6.1599  -21.2197    0.0000 C   0  0
    5.4512  -21.6270    0.0000 C   0  0
    5.4473  -22.4483    0.0000 O   0  0
    6.1584  -22.8606    0.0000 C   0  0
    6.8733  -22.4517    0.0000 C   0  0
 13 14  2  0
 14  9  1  0
  3  7  1  6
 14 15  1  0
  1  8  1  0
 16 17  2  0
 17  8  1  0
  1  2  1  0
  8 18  2  0
  2  3  1  0
 18 19  1  0
  9 10  2  0
 19 20  2  0
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 12 16  1  0
  3  4  1  0
 20 21  1  0
 22 23  1  0
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  4  5  1  0
 11 12  2  0
  1  5  1  0
 12 13  1  0
  4  6  1  1
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 10 22  1  0
M  END

><pIC50 value against TTDC00088>
6.0268721464003

><pIC50 value against TTDC00166>
6

$$$$

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

><pIC50 value against TTDC00088>
8.15490195998574

><pIC50 value against TTDC00166>
7.32790214206428

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.73282827159699

><pIC50 value against TTDC00166>
6.2958494831602

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDC00088>
5.70663744528856

><pIC50 value against TTDC00166>
5.60084566604178

$$$$

          08180812492D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    3.8305   -1.6964    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8493   -2.5235    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5738   -2.9190    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5321   -1.2666    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2572   -1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2775   -2.4891    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0739   -2.7266    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5459   -2.0425    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0411   -1.3823    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3699   -2.0194    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2767   -0.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0793   -0.4005    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3150    0.3901    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1208    0.5802    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3567    1.3657    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7896    1.9633    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9835    1.7691    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7513    0.9861    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0236    2.7544    0.0000 S   0  0  3  0  0  0           0  0  0
    8.2729    3.5447    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2346    2.9956    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8115    2.5098    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1446   -2.9526    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4207   -2.5569    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  2 23  1  0     0  0
  9 11  2  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.67778070526608

><pIC50 value against TTDC00166>
6.18045606445813

$$$$

          11280715472D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.72124639904717

><pIC50 value against TTDC00166>
8

$$$$

  CDK    9/16/09,9:56

 33 37  0  0  0  0  0  0  0  0999 V2000
   20.8414  -14.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5578  -14.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5550  -13.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8396  -13.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1266  -14.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1232  -13.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3382  -13.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8564  -14.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3436  -14.7560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0303  -14.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5427  -13.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7591  -13.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7625  -14.5161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5481  -14.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9500  -12.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5311  -12.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7061  -12.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2679  -13.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9839  -13.6618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9844  -14.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6963  -14.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4117  -14.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4105  -13.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6941  -13.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9372  -11.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5183  -10.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9240   -9.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5058   -9.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6800   -9.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741   -9.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6947  -10.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7490   -9.8485    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2911  -11.3024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  2  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  5  1  1  0  0  0  0 
 16 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  2  0  0  0  0 
 14 10  2  0  0  0  0 
 29 30  1  0  0  0  0 
  8 10  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
 27 32  1  0  0  0  0 
 11 15  1  0  0  0  0 
 31 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.79588001734407

><pIC50 value against TTDC00166>
6.53760200210104

$$$$

  SciTegic01161211222D

 25 27  0  0  0  0            999 V2000
    1.7610    0.0424    0.0000 C   0  0
    1.7557   -0.7832    0.0000 C   0  0
    2.4669   -1.1988    0.0000 C   0  0
    3.1839   -0.7899    0.0000 C   0  0
    3.1853    0.0388    0.0000 C   0  0
    2.4734    0.4507    0.0000 C   0  0
    0.9289    2.0228    0.0000 N   0  0
    0.2682    1.5363    0.0000 C   0  0
    0.5253    0.7533    0.0000 C   0  0
    1.3501    0.7571    0.0000 C   0  0
    1.6001    1.5433    0.0000 C   0  0
   -2.3578    0.0443    0.0000 C   0  0
   -1.9501   -0.6693    0.0000 C   0  0
   -1.1302   -0.6721    0.0000 C   0  0
   -0.7169    0.0380    0.0000 C   0  0
   -1.1295    0.7524    0.0000 C   0  0
   -1.9482    0.7516    0.0000 C   0  0
    0.1105    0.0367    0.0000 N   0  0
   -3.1853    0.0467    0.0000 O   0  0
   -2.3668   -1.3842    0.0000 Cl  0  0
   -0.5200    1.7883    0.0000 O   0  0
    2.3851    1.8046    0.0000 O   0  0
    1.0367   -1.1927    0.0000 N   0  3
    0.3210   -0.7774    0.0000 O   0  5
    1.0303   -2.0228    0.0000 O   0  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  9 10  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 17  1  0
 17 12  2  0
  4  5  1  0
 15 18  1  0
 18  9  1  0
  2  3  1  0
 12 19  1  0
  8  9  1  0
 13 20  1  0
 10 11  1  0
  8 21  2  0
 11  7  1  0
 11 22  2  0
 10  1  1  0
  2 23  1  0
  7  8  1  0
  5  6  2  0
  6  1  1  0
 23 24  1  0
 23 25  2  0
M  CHG  2  23   1  24  -1
M  END

><pIC50 value against TTDC00088>
6.42021640338319

><pIC50 value against TTDC00166>
6.04575749056067

$$$$

  Mrv0541 04051115152D          

 22 24  0  0  0  0            999 V2000
   -1.7131    1.4431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    0.1082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285    0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285    1.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005    0.3632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005    1.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140    1.6007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    1.6007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294    3.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -0.8743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   -1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -2.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -3.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2140   -3.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -2.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   -2.1118    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
 10  1  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 16 15  1  0  0  0  0
 22 16  1  0  0  0  0
 17 18  2  0  0  0  0
 22 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END

><pIC50 value against TTDC00088>
8.15490195998574

><pIC50 value against TTDC00166>
5.33724216831843

$$$$

  Mrv0541 04051115152D          

 18 21  0  0  0  0            999 V2000
    1.0109   -0.9140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238   -0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    1.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468    1.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654    1.8488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880   -0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486   -0.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126   -1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160   -1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915    0.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  5  1  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
 14  3  1  0  0  0  0
  4  5  2  0  0  0  0
 12  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
 11  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END

><pIC50 value against TTDC00088>
5.88605664769316

><pIC50 value against TTDC00166>
5.79588001734407

$$$$

          11280715102D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    3.0500   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0500   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8250   -3.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6250   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -3.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3375   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -4.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3375   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2000   -4.5292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6250   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -4.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9125   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5250   -3.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1875   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  8  1  0     0  0
 12  2  1  0     0  0
 13 10  1  0     0  0
 14 11  1  0     0  0
 15 13  1  0     0  0
 16 17  1  0     0  0
 17 14  1  0     0  0
 18 16  2  0     0  0
 19 18  1  0     0  0
 20 21  1  0     0  0
 21 13  1  0     0  0
 22 24  1  0     0  0
 23 22  2  0     0  0
 24 17  2  0     0  0
 25 12  1  0     0  0
 26 12  1  0     0  0
 27 15  1  0     0  0
 28 15  1  0     0  0
  7  8  2  0     0  0
  5  9  2  0     0  0
 23 18  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.52287874528034

><pIC50 value against TTDC00166>
7

$$$$

          11280715092D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    1.4167   -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
    0.7042   -0.2625    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
    2.8500   -1.4917    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
    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
   -0.7208   -0.2542    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
    2.1292    0.5708    0.0000 O   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
   -0.0083   -1.4917    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
    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
   -0.7208   -1.9042    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
   -1.4375   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6  3  1  0     0  0
  7 11  2  0     0  0
  8  9  1  0     0  0
  9  1  2  0     0  0
 10  5  2  0     0  0
 11  2  1  0     0  0
 12  6  2  0     0  0
 13  3  2  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16  6  1  0     0  0
 17 12  1  0     0  0
 18 14  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 16  2  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
  5  2  1  0     0  0
  7 10  1  0     0  0
 23 17  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.44369749923271

><pIC50 value against TTDC00166>
6.44369749923271

$$$$

          11280715162D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
8.39794000867204

><pIC50 value against TTDC00166>
7.92081875395237

$$$$

  CDK    9/16/09,9:56

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.1747    0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874    1.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380    1.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    1.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278    0.5735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374    1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497    1.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747    1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884    1.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711    0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474    0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767    2.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9  5  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  6  2  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  4  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
  4 16  2  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.61978875828839

><pIC50 value against TTDC00166>
6.76955107862173

$$$$

  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 TTDC00088>
7.52287874528034

><pIC50 value against TTDC00166>
6.30980391997149

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDC00088>
6.28650945690606

><pIC50 value against TTDC00166>
6.47108329972234

$$$$

  SciTegic11161115462D

 30 33  0  0  0  0            999 V2000
    0.6572   -2.6684    0.0000 N   0  0
    1.3180   -3.1636    0.0000 C   0  0
    1.0467   -3.9440    0.0000 C   0  0  1  0  0  0
    0.2240   -3.9326    0.0000 C   0  0  2  0  0  0
   -0.0181   -3.1429    0.0000 C   0  0
   -0.2702   -4.5876    0.0000 O   0  0
    1.5190   -4.6159    0.0000 O   0  0
    0.6696   -1.8473    0.0000 C   0  0
   -2.1872    0.6263    0.0000 N   0  0
   -2.1882   -0.2014    0.0000 C   0  0
   -1.4726   -0.6124    0.0000 C   0  0
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   -4.3223   -3.0680    0.0000 C   0  0
   -4.3274   -3.8856    0.0000 C   0  0
   -3.6198   -4.3028    0.0000 O   0  0
   -2.9051   -3.8962    0.0000 C   0  0
   -2.8983   -3.0724    0.0000 C   0  0
 14 15  1  0
  1  8  1  0
 16 17  2  0
 17  8  1  0
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  2  3  1  0
 18 19  1  0
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 19 20  2  0
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 20 21  1  0
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  3  7  1  6
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END

><pIC50 value against TTDC00088>
6.34678748622466

><pIC50 value against TTDC00166>
6.10237290870956

$$$$

  SciTegic05231210502D

 30 33  0  0  0  0            999 V2000
    2.5333   -3.2783    0.0000 N   0  0
    2.7882   -2.4936    0.0000 S   0  0
    3.5728   -2.7486    0.0000 O   0  0
    2.0036   -2.2387    0.0000 O   0  0
    3.0431   -1.7090    0.0000 C   0  0
    2.4911   -1.0959    0.0000 C   0  0
    2.7460   -0.3113    0.0000 C   0  0
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    3.8079    0.6448    0.0000 N   0  0
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    4.8699    1.6010    0.0000 C   0  0
    4.3849    2.2684    0.0000 C   0  0
    3.5599    2.2684    0.0000 O   0  0
    4.8699    2.9359    0.0000 N   0  0
    5.6545    2.6809    0.0000 C   0  0
    6.3690    3.0934    0.0000 C   0  0
    7.0834    2.6809    0.0000 C   0  0
    7.0834    1.8559    0.0000 C   0  0
    6.3690    1.4434    0.0000 C   0  0
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    7.0834    0.2059    0.0000 C   0  0
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    7.7979   -1.0316    0.0000 C   0  0
    7.7979   -1.8566    0.0000 C   0  0
    7.0834   -2.2691    0.0000 N   0  0
    6.3690   -1.8566    0.0000 C   0  0
    6.3690   -1.0316    0.0000 C   0  0
    5.6545    1.8559    0.0000 C   0  0
    4.1050   -0.7529    0.0000 C   0  0
    3.8501   -1.5375    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
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 22 23  2  0
 23 24  1  0
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 22 27  1  0
 19 28  2  0
 11 28  1  0
 15 28  1  0
  8 29  1  0
 29 30  2  0
  5 30  1  0
M  END

><pIC50 value against TTDC00088>
7.67778070526608

><pIC50 value against TTDC00166>
6.53760200210104

$$$$

  SciTegic11161115462D

 20 22  0  0  0  0            999 V2000
    5.4131   -1.2910    0.0000 N   0  0
    6.1289   -1.6954    0.0000 C   0  0
    6.1337   -2.5217    0.0000 C   0  0
    5.4208   -2.9399    0.0000 O   0  0
    4.7030   -2.5278    0.0000 C   0  0
    4.7002   -1.7052    0.0000 C   0  0
    5.4082   -0.4661    0.0000 C   0  0
    2.5524    2.0067    0.0000 N   0  0
    2.5513    1.1793    0.0000 C   0  0
    3.2668    0.7685    0.0000 C   0  0
    3.9838    1.1797    0.0000 C   0  0
    3.9809    2.0103    0.0000 N   0  0
    3.2650    2.4215    0.0000 C   0  0
    3.2625    3.2466    0.0000 N   0  0
    4.6917    0.7711    0.0000 C   0  0
    4.6917   -0.0550    0.0000 C   0  0
    6.1220   -0.0526    0.0000 C   0  0
    6.1181    0.7767    0.0000 C   0  0
    5.4026    1.1822    0.0000 C   0  0
    5.3991    2.0073    0.0000 O   0  0
  4  5  1  0
 10 11  2  0
  5  6  1  0
 11 12  1  0
  1  6  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
  1  7  1  0
  1  2  1  0
 15 16  2  0
 16  7  1  0
  2  3  1  0
  7 17  2  0
  8  9  2  0
 17 18  1  0
  3  4  1  0
 18 19  2  0
 19 15  1  0
 11 15  1  0
  9 10  1  0
 19 20  1  0
M  END

><pIC50 value against TTDC00088>
6.10237290870956

><pIC50 value against TTDC00166>
5.64975198166584

$$$$

          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
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   -1.5208    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1625    1.1958    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4583   -0.2042    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.7458   -1.6042    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1958   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    3.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3250    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8750    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2833   -0.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5500   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4875   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  7  2  0     0  0
  9 21  2  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  4  1  0     0  0
 13 10  2  0     0  0
 14 13  1  0     0  0
 15  6  2  0     0  0
 16 11  1  0     0  0
 17 22  1  0     0  0
 18 24  1  0     0  0
 19 20  1  0     0  0
 20 18  1  0     0  0
 21 15  1  0     0  0
 22 27  2  0     0  0
 23  5  1  0     0  0
 24 17  1  0     0  0
 25 16  1  0     0  0
 26 16  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 18  1  0     0  0
 30 19  1  0     0  0
 31 19  1  0     0  0
  4  3  2  0     0  0
  8  9  1  0     0  0
 14 12  2  0     0  0
 22 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
9

><pIC50 value against TTDC00166>
8.30102999566398

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDC00088>
6.77469071827414

><pIC50 value against TTDC00166>
6.11407366019857

$$$$

  SciTegic01161211263D

 20 23  0  0  0  0            999 V2000
   -5.2202    1.7833    0.0000 C   0  0
   -5.2214    0.9711    0.0000 C   0  0
   -4.5197    0.5659    0.0000 C   0  0
   -4.5214    2.1885    0.0000 C   0  0
   -2.0351    1.4171    0.0000 C   0  0
   -3.8190    0.9694    0.0000 C   0  0
   -3.8193    1.7868    0.0000 C   0  0
   -3.1525    2.3187    0.0000 N   0  0
   -2.3872    2.1421    0.0000 C   0  0
   -1.8827    2.7755    0.0000 O   0  0
   -2.3487    0.6805    0.0000 C   0  0
   -3.1677    0.4630    0.0000 C   0  0
   -3.2140   -0.3832    0.0000 N   0  0
   -1.8888   -0.0313    0.0000 C   0  0
   -2.4215   -0.6857    0.0000 C   0  0
   -2.1208   -1.4722    0.0000 C   0  0
   -1.2878   -1.6054    0.0000 C   0  0
   -0.7561   -0.9459    0.0000 C   0  0
   -1.0597   -0.1620    0.0000 C   0  0
    0.0440   -1.0704    0.0000 Br  0  0
  6  7  1  0
  4  1  1  0
  9 10  2  0
 11 12  2  0
  2  3  1  0
  3  6  2  0
 12 13  1  0
 13 15  1  0
 14 11  1  0
  1  2  2  0
  7  4  2  0
 14 15  2  0
 11  5  1  0
 15 16  1  0
 12  6  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  9  5  1  0
 18 20  1  0
M  END

><pIC50 value against TTDC00088>
6.10790539730952

><pIC50 value against TTDC00166>
6.398

$$$$

  Mrv0541 04051115152D          

 33 37  0  0  0  0            999 V2000
    2.0603    1.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457    0.4589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    1.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111    1.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581    2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    2.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6493    1.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794    2.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556    1.8922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1495   -1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741   -1.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -0.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243   -1.7222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589   -1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735   -1.7737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -2.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -1.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
 10  6  1  0  0  0  0
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 10  9  2  0  0  0  0
 13  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 17 11  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 22 23  2  0  0  0  0
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 28 27  1  0  0  0  0
 32 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 33 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
6.44977164694491

><pIC50 value against TTDC00166>
6.79588001734407

$$$$

          11280715472D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00166>
9.04575749056067

$$$$

  CDK    9/16/09,10:4

 32 36  0  0  0  0  0  0  0  0999 V2000
   -2.3429  -17.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441  -17.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293  -18.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311  -16.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158  -17.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123  -17.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933  -18.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271  -17.8848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237  -17.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001  -16.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368  -16.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910  -19.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046  -15.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076  -15.3946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242  -15.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364  -15.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528  -15.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645  -15.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604  -14.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387  -14.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300  -14.5654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810  -15.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713  -14.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272  -14.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750  -13.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577  -13.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519  -13.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580  -16.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444  -15.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514  -15.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637  -16.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115  -16.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 11  2  0  0  0  0 
  7 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 23  2  0  0  0  0 
 19 23  1  0  0  0  0 
 28 29  1  0  0  0  0 
 10 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  1  0  0  0  0 
  1 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.88605664769316

><pIC50 value against TTDC00166>
5.50863830616573

$$$$

          11280715272D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
5.01367622294924

><pIC50 value against TTDC00166>
5.60205999132796

$$$$

          11280715162D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -0.6833   -3.2500    0.0000 S   0  0  3  0  0  0           0  0  0
    4.9125    1.6583    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8250   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9167    0.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1375   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -3.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0208   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1708   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6250    2.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1917    2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5083   -3.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  5  2  0     0  0
  4  7  1  0     0  0
  5 11  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8 18  1  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11 21  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  1  1  0     0  0
 17 10  2  0     0  0
 18 17  1  0     0  0
 19  9  2  0     0  0
 20  9  1  0     0  0
 21 23  1  0     0  0
 22  2  1  0     0  0
 23 20  2  0     0  0
 24 19  1  0     0  0
 25 10  1  0     0  0
 26 25  2  0     0  0
 27 26  1  0     0  0
 24 21  2  0     0  0
  6  4  2  0     0  0
 27 18  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.97061622231479

><pIC50 value against TTDC00166>
6.30016227413275

$$$$

          08180812492D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   11.7763   -1.6380    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7951   -2.4652    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5197   -2.8607    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4780   -1.2082    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2030   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2233   -2.4308    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0198   -2.6682    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4917   -1.9841    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9869   -1.3240    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3157   -1.9611    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2226   -0.5334    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0251   -0.3422    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2608    0.4484    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0666    0.6385    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3025    1.4240    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7354    2.0217    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9293    1.8274    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6972    1.0444    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9694    2.8128    0.0000 S   0  0  3  0  0  0           0  0  0
   16.2187    3.6030    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1805    3.0539    0.0000 O   0  0  0  0  0  0           0  0  0
   16.7573    2.5681    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0520   -1.2431    0.0000 I   0  0  0  0  0  0           0  0  0
  9 11  2  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  1 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.95860731484177

><pIC50 value against TTDC00166>
7.02227639471115

$$$$

          11280715162D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
9

><pIC50 value against TTDC00166>
8.15490195998574

$$$$

  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
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    3.9729   -3.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845   -3.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018   -3.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748   -6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9613   -5.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7683   -5.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807   -5.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 19 23  1  0  0  0  0 
  9 11  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  7 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  1  0  0  0  0 
  1 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.92081875395237

><pIC50 value against TTDC00166>
5.50863830616573

$$$$

  SciTegic01161211243D

 18 20  0  0  0  0            999 V2000
   13.3563  -15.1992    0.0000 C   0  0
   13.3372  -13.8632    0.0000 N   0  0
   12.8645  -14.5383    0.0000 N   0  0
   14.1276  -14.1082    0.0000 C   0  0
   14.1373  -14.9333    0.0000 N   0  0
   14.9250  -15.1791    0.0000 N   0  0
   15.4022  -14.5059    0.0000 C   0  0
   14.9093  -13.8441    0.0000 S   0  0
   12.9430  -15.9140    0.0000 C   0  0
   12.1180  -15.9139    0.0000 O   0  0
   11.7054  -16.6284    0.0000 C   0  0
   10.8817  -16.6262    0.0000 C   0  0
   10.4693  -17.3398    0.0000 C   0  0
   10.8817  -18.0553    0.0000 C   0  0
   11.7110  -18.0527    0.0000 C   0  0
   12.1198  -17.3386    0.0000 C   0  0
   10.4701  -18.7703    0.0000 Cl  0  0
   16.2271  -14.4962    0.0000 S   0  0
  4  5  1  0
  1  9  1  0
  1  5  1  0
  9 10  1  0
 10 11  1  0
  4  2  2  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  1  2  0
 13 14  2  0
  5  6  1  0
 14 15  1  0
  6  7  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 14 17  1  0
  8  4  1  0
  7 18  1  0
M  END

><pIC50 value against TTDC00088>
6.39794000867204

><pIC50 value against TTDC00166>
6.04575749056067

$$$$

          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
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    3.3807  -20.7850    0.0000 C   0  0  0  0  0  0           0  0  0
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    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
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    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
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    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
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    7.2303  -24.8210    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3769  -19.9576    0.0000 Cl  0  0  0  0  0  0           0  0  0
 15 13  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
  2  3  2  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 18  1  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
  9 11  1  0     0  0
  3  4  1  0     0  0
 11 12  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24  1  1  0     0  0
 12 16  1  0     0  0
 24 25  2  0     0  0
  6  7  2  0     0  0
 24 26  2  0     0  0
  7  2  1  0     0  0
  7 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.61978875828839

><pIC50 value against TTDC00166>
7.09691001300806

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
    9.4296  -28.4262    0.0000 C   0  0
    9.4296  -29.2535    0.0000 C   0  0
   10.1422  -29.6603    0.0000 N   0  0
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   13.3609  -28.1877    0.0000 O   0  0
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   10.1430  -24.7025    0.0000 C   0  0
   10.8577  -24.2855    0.0000 N   0  0
    9.4272  -24.2875    0.0000 O   0  0
   11.5735  -24.7004    0.0000 C   0  0
   12.2881  -24.2834    0.0000 C   0  0
   13.0085  -24.6983    0.0000 O   0  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  9  5  1  0
 19 20  1  0
  5  4  1  0
 13 21  2  0
  9 10  1  0
  7 22  1  0
  5  6  2  0
 10 11  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
 25 26  2  0
  1  2  1  0
 26 27  1  0
 12 15  1  0
 27 28  2  0
 28 23  1  0
  4 23  1  0
 14 13  1  0
 26 29  1  0
 13 11  1  0
 29 30  1  0
  1  4  2  0
 29 31  2  0
  2  3  2  0
 30 32  1  0
 14 15  2  0
 32 33  1  0
  3  6  1  0
 33 34  1  0
M  END

><pIC50 value against TTDC00088>
7.44977164694491

><pIC50 value against TTDC00166>
7.40671393297954

$$$$

          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
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    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
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    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
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   -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
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  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
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 28 18  2  0     0  0
 29 19  1  0     0  0
 30 20  2  0     0  0
 10  2  1  0     0  0
  4  9  2  0     0  0
 25 13  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.54363396687096

><pIC50 value against TTDC00166>
5.76955107862173

$$$$

  SciTegic05311213042D

 31 35  0  0  0  0            999 V2000
    0.7307   -3.9373    0.0000 C   0  0
    2.8225    0.1586    0.0000 S   0  0
   -0.0501   -4.2004    0.0000 C   0  0
    1.2192   -4.6137    0.0000 C   0  0
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   -0.0501   -5.0271    0.0000 C   0  0
    0.9895   -3.1565    0.0000 C   0  0
   -0.7724   -3.7870    0.0000 C   0  0
    3.0355    0.9603    0.0000 N   0  0
   -2.0918   -3.6492    0.0000 N   0  0
    2.5678   -0.6305    0.0000 C   0  0
   -0.9478   -2.9854    0.0000 S   0  0
   -1.7619   -2.8977    0.0000 C   0  0
   -1.4864   -4.2004    0.0000 C   0  0
    3.6200   -0.0543    0.0000 O   0  0
    2.0209    0.3716    0.0000 O   0  0
    1.7954   -2.9854    0.0000 N   0  0
    2.0459   -4.6137    0.0000 O   0  0
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 18  4  2  0
 19  6  1  0
 20 14  1  0
 21 26  1  0
 22 25  2  0
 23 17  1  0
 24  9  1  0
 25 23  1  0
 26 23  2  0
 27 24  2  0
 28 24  1  0
 29 28  2  0
 30 27  1  0
 31 29  1  0
  5  6  1  0
 19 20  2  0
 10 13  2  0
 22 11  1  0
 31 30  2  0
M  END

><pIC50 value against TTDC00088>
8.36653154442041

><pIC50 value against TTDC00166>
7.38721614328026

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDC00088>
5.6226937489318

><pIC50 value against TTDC00166>
5.15366288787019

$$$$

          08180812492D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
   -4.4716   -2.3277    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7470   -2.7232    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0636   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0433   -2.2933    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2469   -2.5307    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7749   -1.8466    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2798   -1.1865    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9509   -1.8236    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0441   -0.3959    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2415   -0.2047    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0059    0.5859    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2001    0.7760    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0358    1.5615    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5312    2.1592    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3373    1.9649    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5695    1.1819    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2972    2.9503    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0479    3.7405    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0862    3.1914    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4907    2.7056    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4904   -1.5005    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7875   -1.0702    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8012   -0.2037    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1168   -0.9650    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9796   -0.2687    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
 11 12  2  0     0  0
  3 22  2  0     0  0
 12 13  1  0     0  0
  4  5  1  0     0  0
 13 14  2  0     0  0
  5  6  1  0     0  0
 14 15  1  0     0  0
  6  7  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  7  3  1  0     0  0
 14 17  1  0     0  0
  3  4  1  0     0  0
 17 18  1  0     0  0
  6  8  2  0     0  0
 17 19  2  0     0  0
 21  1  2  0     0  0
 17 20  2  0     0  0
 21 22  1  0     0  0
  7  9  2  0     0  0
  9 10  1  0     0  0
  1  2  1  0     0  0
 10 11  1  0     0  0
 22 25  1  0     0  0
 25 23  2  0     0  0
 23 24  1  0     0  0
 24 21  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.88605664769316

><pIC50 value against TTDC00166>
6.92081875395237

$$$$

  Mrv0541 04051115152D          

 25 27  0  0  0  0            999 V2000
   14.7762    6.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7762    5.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4906    5.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4906    4.4364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2051    4.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9196    4.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2051    3.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8726    2.7140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6176    1.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7926    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5377    2.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7531    2.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1400    2.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3115    1.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3553    2.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7422    2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9138    1.3128    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9576    2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7861    3.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3992    3.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1838    3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7969    4.0308    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2051    5.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4906    6.9114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2051    6.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 23  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 21  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
6.85387196432176

><pIC50 value against TTDC00166>
6.0087739243075

$$$$

          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
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 16 17  1  0     0  0
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 17 18  2  0     0  0
 18 13  1  0     0  0
  7  9  1  0     0  0
 17 19  1  0     0  0
  2  3  1  0     0  0
 16 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  3  4  1  0     0  0
 20 22  2  0     0  0
 10 11  1  0     0  0
 21 23  2  0     0  0
  4  5  1  0     0  0
 23 24  1  0     0  0
  1 12  1  0     0  0
 24 25  2  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 27 21  1  0     0  0
  1  2  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.6643415477107

><pIC50 value against TTDC00166>
5.95546023960759

$$$$

          11280715102D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    8.4167   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -8.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4167   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -9.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3917   -7.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6167   -7.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5167   -6.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -8.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -8.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -5.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7292   -9.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7167   -9.0750    0.0000 N   0  0  0  0  0  0           0  0  0
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    6.6167   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -9.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8167   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7417  -10.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292  -10.6292    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.5167   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -2.3042    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  9  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  7  1  0     0  0
 11  2  1  0     0  0
 12  9  1  0     0  0
 13 10  1  0     0  0
 14 13  1  0     0  0
 15 17  1  0     0  0
 16 18  1  0     0  0
 17 12  1  0     0  0
 18 15  1  0     0  0
 19 11  1  0     0  0
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 21 14  2  0     0  0
 22 14  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  6  7  2  0     0  0
  5  8  2  0     0  0
 25 24  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.09691001300806

><pIC50 value against TTDC00166>
5.95860731484178

$$$$

          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
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    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
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   -4.6625    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
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 13  1  1  0     0  0
 14  1  1  0     0  0
 15 23  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18  7  1  0     0  0
 19  7  2  0     0  0
 20  8  2  0     0  0
 21 13  1  0     0  0
 22 13  2  0     0  0
 23 27  2  0     0  0
 24 18  1  0     0  0
 25 19  1  0     0  0
 26 21  2  0     0  0
 27 22  1  0     0  0
 28 32  2  0     0  0
 29 14  1  0     0  0
 30 14  1  0     0  0
 31 18  2  0     0  0
 32 19  1  0     0  0
 23 26  1  0     0  0
  4  3  1  0     0  0
 11  5  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.81247927916354

><pIC50 value against TTDC00166>
6.01322826573375

$$$$

          08180812472D 1   1.00000     0.00000     0

 20 23  0     0  0            999 V2000
   -0.0874  -10.5692    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4250   -9.8190    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1914   -9.2659    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9031   -9.6784    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6878   -9.4213    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -9.9744    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1318  -10.7804    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3472  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7307  -10.4844    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1024   -8.4436    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3868   -8.9770    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5644   -8.8921    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2310   -9.6466    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8433  -10.1997    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8433  -11.0247    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5591  -11.4372    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2708  -11.0247    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2708  -10.1997    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5591   -9.7872    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1519   -8.1763    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  1  9  1  0     0  0
  4  9  2  0     0  0
  3 10  2  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 11 19  1  0     0  0
 14 19  2  0     0  0
 12 20  2  0     0  0
  2 13  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.65757731917779

><pIC50 value against TTDC00166>
5.18708664335715

$$$$

          11280715542D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
5.50348548130225

><pIC50 value against TTDC00166>
5.7856861025756

$$$$

          08180812492D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    4.0971   -9.4630    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1159  -10.2902    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8405  -10.6857    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7988   -9.0332    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5239   -9.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5442  -10.2558    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3406  -10.4932    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8126   -9.8091    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3077   -9.1490    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6366   -9.7861    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5434   -8.3584    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3460   -8.1672    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5816   -7.3766    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3874   -7.1865    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6233   -6.4010    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0563   -5.8033    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2502   -5.9976    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0180   -6.7806    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2903   -5.0122    0.0000 S   0  0  3  0  0  0           0  0  0
    8.5396   -4.2220    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5013   -4.7711    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0782   -5.2569    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3743   -9.0659    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -8.2411    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6701   -9.4956    0.0000 O   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  9 11  2  0     0  0
 23 24  1  0     0  0
 23 25  2  0     0  0
  1 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.34678748622466

><pIC50 value against TTDC00166>
8.55284196865778

$$$$

  SciTegic          2D

 33 36  0  0  0  0            999 V2000
    2.1713   -4.8577    0.0000 N   0  0
    1.6192   -4.2446    0.0000 S   0  0
    2.2323   -3.6925    0.0000 O   0  0
    1.0061   -4.7966    0.0000 O   0  0
    1.0672   -3.6315    0.0000 C   0  0
    0.2602   -3.8030    0.0000 C   0  0
   -0.2918   -3.1899    0.0000 C   0  0
   -0.0369   -2.4053    0.0000 C   0  0
   -0.5889   -1.7922    0.0000 N   0  0
   -0.3340   -1.0076    0.0000 N   0  0
   -0.8860   -0.3945    0.0000 C   0  0
   -1.7065   -0.4807    0.0000 C   0  0
   -2.1190   -1.1952    0.0000 O   0  0
   -2.0420    0.2730    0.0000 N   0  0
   -1.4289    0.8250    0.0000 C   0  0
   -1.4289    1.6500    0.0000 C   0  0
   -0.7145    2.0625    0.0000 C   0  0
    0.0000    1.6500    0.0000 C   0  0
    0.0000    0.8250    0.0000 C   0  0
   -0.7145    0.4125    0.0000 C   0  0
    0.7145    2.0625    0.0000 C   0  0
    0.7145    2.8875    0.0000 O   0  0
    1.4289    1.6500    0.0000 N   0  0
    2.1434    2.0625    0.0000 C   0  0
    2.8579    1.6500    0.0000 C   0  0
    3.5724    2.0625    0.0000 C   0  0
    4.2868    1.6500    0.0000 N   0  0
    5.0405    1.9856    0.0000 C   0  0
    5.5925    1.3725    0.0000 C   0  0
    5.1800    0.6580    0.0000 N   0  0
    4.3731    0.8295    0.0000 C   0  0
    0.7701   -2.2338    0.0000 C   0  0
    1.3221   -2.8468    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
 11 12  1  0
 12 13  2  0
 12 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
 11 20  1  0
 15 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 27 31  1  0
  8 32  1  0
 32 33  2  0
  5 33  1  0
M  END

><pIC50 value against TTDC00088>
7.60205999132796

><pIC50 value against TTDC00166>
6.63827216398241

$$$$

          11280715452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.91364016932525

><pIC50 value against TTDC00166>
7.24412514432751

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.1771783546969

><pIC50 value against TTDC00166>
5.70553377383841

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.69464863055338

><pIC50 value against TTDC00166>
6.09636748391576

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.85078088734462

><pIC50 value against TTDC00166>
6.12901118623942

$$$$

          11280715052D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
    1.1500   -1.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8625   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8625   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8625    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0042   -1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2917   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4375   -2.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500    2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    1.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4292    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  2  0     0  0
  6  1  2  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  7  2  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12 16  1  0     0  0
 13 17  1  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 17 18  1  0     0  0
 18 15  1  0     0  0
  5  4  1  0     0  0
 12 13  2  0     0  0
M  END

><pIC50 value against TTDC00088>
5.30102999566398

><pIC50 value against TTDC00166>
5.39794000867204

$$$$

          11280714572D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
5.52578373592374

><pIC50 value against TTDC00166>
6.09691001300806

$$$$

          11280715472D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -2.0583   -2.5292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6417   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -4.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5000   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2500   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3542   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7792   -4.2042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7625   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417   -4.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5000   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -1.7167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2125   -1.7375    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.6458   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  9  2  0     0  0
  4  2  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7 15  1  0     0  0
  8  1  1  0     0  0
  9 18  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14  2  2  0     0  0
 15 21  1  0     0  0
 16  1  1  0     0  0
 17  5  1  0     0  0
 18  7  2  0     0  0
 19  8  1  0     0  0
 20  8  2  0     0  0
 21 25  2  0     0  0
 22 12  1  0     0  0
 23 13  1  0     0  0
 24 19  2  0     0  0
 25 20  1  0     0  0
 26 27  1  0     0  0
 27 13  2  0     0  0
 28 12  1  0     0  0
 21 24  1  0     0  0
  3  5  1  0     0  0
 26 28  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.74472749489669

><pIC50 value against TTDC00166>
6.44369749923271

$$$$

          05270816392D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00166>
7.46852108295774

$$$$

          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 TTDC00088>
7.44369749923271

><pIC50 value against TTDC00166>
7.69897000433602

$$$$

          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 TTDC00088>
7.65757731917779

><pIC50 value against TTDC00166>
6.69897000433602

$$$$

  SciTegic11161115462D

 22 24  0  0  0  0            999 V2000
    2.2530   -9.1351    0.0000 N   0  0
    2.9137   -9.6302    0.0000 C   0  0
    2.6425  -10.4103    0.0000 C   0  0  1  0  0  0
    1.8201  -10.3988    0.0000 C   0  0  2  0  0  0
    1.5781   -9.6095    0.0000 C   0  0
    1.3261  -11.0536    0.0000 O   0  0
    3.1145  -11.0819    0.0000 O   0  0
    2.2656   -8.3143    0.0000 C   0  0
   -0.5901   -5.8416    0.0000 N   0  0
   -0.5913   -6.6690    0.0000 C   0  0
    0.1241   -7.0798    0.0000 C   0  0
    0.8411   -6.6686    0.0000 C   0  0
    0.8383   -5.8380    0.0000 N   0  0
    0.1223   -5.4268    0.0000 C   0  0
    0.1199   -4.6017    0.0000 N   0  0
    1.5492   -7.0771    0.0000 C   0  0
    1.5492   -7.9033    0.0000 C   0  0
    2.9794   -7.9009    0.0000 C   0  0
    2.9754   -7.0715    0.0000 C   0  0
    2.2600   -6.6661    0.0000 C   0  0
    2.2564   -5.8410    0.0000 O   0  0
   -1.3020   -7.0798    0.0000 C   0  0
  4  5  1  0
 11 12  2  0
  1  5  1  0
 12 13  1  0
  4  6  1  1
 13 14  2  0
 14  9  1  0
  3  7  1  6
 14 15  1  0
  1  8  1  0
 16 17  2  0
 17  8  1  0
  1  2  1  0
  8 18  2  0
  2  3  1  0
 18 19  1  0
  9 10  2  0
 19 20  2  0
 20 16  1  0
 12 16  1  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 10 22  1  0
M  END

><pIC50 value against TTDC00088>
7.3767507096021

><pIC50 value against TTDC00166>
7.69897000433602

$$$$

          11280715472D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.13667713987954

><pIC50 value against TTDC00166>
7.95860731484177

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
5.5654310959658

><pIC50 value against TTDC00166>
5.71669877129645

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
   10.7136   -8.3660    0.0000 C   0  0
   10.7256   -9.1906    0.0000 C   0  0
   11.4439   -9.5891    0.0000 C   0  0
   12.1514   -9.1648    0.0000 C   0  0
   12.1374   -8.3434    0.0000 C   0  0
   11.4166   -7.9410    0.0000 C   0  0
    6.4693   -6.9036    0.0000 C   0  0
    6.4666   -6.0729    0.0000 C   0  0
    5.7485   -5.6589    0.0000 C   0  0
    5.0381   -6.0717    0.0000 C   0  0
    7.1846   -5.6601    0.0000 C   0  0
    7.9043   -6.0704    0.0000 S   0  0
    8.5195   -5.5143    0.0000 C   0  0
    8.1777   -4.7673    0.0000 N   0  0
    7.3590   -4.8486    0.0000 C   0  0
    9.2460   -5.9209    0.0000 N   0  0
    9.2584   -6.7448    0.0000 C   0  0
    9.9792   -7.1441    0.0000 C   0  0  2  0  0  0
    9.9937   -7.9659    0.0000 C   0  0
   10.6854   -6.7189    0.0000 N   0  0
    5.5751   -8.1260    0.0000 C   0  0
    5.7516   -7.3142    0.0000 C   0  0
    5.0387   -6.9017    0.0000 C   0  0
    4.4207   -7.4627    0.0000 N   0  0
    4.7583   -8.2074    0.0000 C   0  0
   12.8736   -9.5657    0.0000 C   0  0
   12.8875  -10.3916    0.0000 F   0  0
   13.5819   -9.1407    0.0000 F   0  0
   13.5867   -9.9784    0.0000 F   0  0
    4.3458   -8.9231    0.0000 O   0  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
  3  4  2  0
 13 16  1  0
  7  8  1  0
 16 17  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
 19  1  1  0
  4  5  1  0
 18 20  1  1
 22 23  1  0
  9 10  1  0
 10 23  2  0
  2  3  1  0
  8 11  1  0
 12 13  1  0
 21 22  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
  4 26  1  0
  6  1  1  0
 26 27  1  0
  1  2  2  0
 26 28  1  0
 22  7  2  0
 26 29  1  0
 11 12  1  0
 25 30  2  0
M  END

><pIC50 value against TTDC00088>
6.73282827159699

><pIC50 value against TTDC00166>
6.60205999132796

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -3.2695  -25.1922    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2507  -26.0194    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5262  -26.4149    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5679  -24.7624    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8428  -25.1541    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8225  -25.9849    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0261  -26.2224    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5541  -25.5383    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0589  -24.8782    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2699  -25.5153    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8233  -24.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0207  -23.8963    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2150  -23.1057    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0208  -22.9156    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2567  -22.1301    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6896  -21.5325    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1165  -21.7267    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3487  -22.5097    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9236  -20.7414    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1729  -19.9511    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1346  -20.5003    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7115  -20.9860    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9923  -24.7950    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0124  -23.9703    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6966  -25.2248    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7368  -23.5753    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7569  -22.7505    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0500  -22.3241    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0697  -21.5001    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.7946  -21.1043    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5011  -21.5386    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4778  -22.3612    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  9 11  2  0     0  0
 23 24  1  0     0  0
 23 25  2  0     0  0
  1 23  1  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  2  0     0  0
  1  2  2  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.67778070526608

><pIC50 value against TTDC00166>
7.29242982390206

$$$$

          08180812492D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   -5.2820  -25.3005    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2632  -26.1277    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5387  -26.5232    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5803  -24.8707    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8553  -25.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8350  -26.0933    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0386  -26.3307    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5666  -25.6466    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0714  -24.9865    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7426  -25.6236    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8357  -24.1959    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0332  -24.0047    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7975  -23.2141    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9917  -23.0240    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7558  -22.2385    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3229  -21.6408    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1290  -21.8351    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3612  -22.6181    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0889  -20.8497    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.8396  -20.0595    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8779  -20.6086    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3010  -21.0944    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6027  -24.0460    0.0000 I   0  0  0  0  0  0           0  0  0
  9 11  2  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  4 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.33724216831843

><pIC50 value against TTDC00166>
6.95860731484177

$$$$

          11280715542D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.29242982390206

><pIC50 value against TTDC00166>
7.36653154442041

$$$$

  SciTegic01161211222D

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

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00166>
7

$$$$

          11280715522D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    0.1635  -14.8087    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1621  -15.6363    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8752  -16.0492    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5944  -15.6358    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5913  -14.8047    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8732  -14.3959    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5529  -16.0478    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3093  -16.0477    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8737  -16.8742    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1587  -17.2853    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5875  -17.2879    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6216  -17.0263    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1121  -17.6896    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6328  -18.3612    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1539  -18.1127    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8178  -18.6024    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9371  -17.6827    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3435  -16.9647    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9241  -16.2550    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3299  -15.5376    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1558  -15.5302    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5741  -16.2462    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1659  -16.9607    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5631  -14.8128    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.9829  -14.0937    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8482  -14.4011    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2743  -15.2311    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8079  -14.0977    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2238  -13.3852    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2170  -14.8141    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.0488  -13.3892    0.0000 N   0  0  0  0  0  0           0  0  0
 15 10  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  4  8  1  0     0  0
 13 17  1  0     0  0
 17 18  1  0     0  0
  3  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 10 12  1  0     0  0
 21 24  1  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 24 26  2  0     0  0
  1  2  2  0     0  0
 24 27  2  0     0  0
  2  7  1  0     0  0
 25 28  1  0     0  0
 12 13  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 28 30  2  0     0  0
 14 15  2  0     0  0
 29 31  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.92081875395237

><pIC50 value against TTDC00166>
5.97061622231479

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.95078197732982

><pIC50 value against TTDC00166>
6.11861534322943

$$$$

  SciTegic05311213042D

 27 30  0  0  0  0            999 V2000
    0.3164   -7.2480    0.0000 C   0  0
   -0.4704   -7.5103    0.0000 C   0  0
    0.8035   -7.9099    0.0000 C   0  0
    3.1765   -2.9724    0.0000 S   0  0
    0.3247   -8.5843    0.0000 N   0  0
   -0.4621   -8.3345    0.0000 C   0  0
    0.5662   -6.4612    0.0000 C   0  0
   -1.1823   -7.0939    0.0000 C   0  0
   -2.5186   -6.9565    0.0000 N   0  0
   -1.3571   -6.2863    0.0000 S   0  0
   -2.1814   -6.1989    0.0000 C   0  0
   -1.9067   -7.5103    0.0000 C   0  0
    3.1723   -2.1482    0.0000 O   0  0
    3.1723   -3.7967    0.0000 O   0  0
    1.3655   -6.2863    0.0000 N   0  0
    1.6278   -7.9099    0.0000 O   0  0
   -1.1823   -8.7467    0.0000 C   0  0
    2.3730   -3.1473    0.0000 C   0  0
    4.0008   -2.9724    0.0000 N   0  0
   -1.8942   -8.3345    0.0000 C   0  0
    1.6236   -5.4995    0.0000 C   0  0
    2.1232   -3.9341    0.0000 C   0  0
    2.4271   -5.3246    0.0000 C   0  0
    1.0658   -4.9000    0.0000 C   0  0
    1.3156   -4.1132    0.0000 C   0  0
    2.6769   -4.5461    0.0000 C   0  0
    4.4129   -3.6843    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4 18  1  0
  5  3  1  0
  6  2  2  0
  7  1  2  0
  8  2  1  0
  9 12  1  0
 10  8  1  0
 11 10  1  0
 12  8  2  0
 13  4  2  0
 14  4  2  0
 15  7  1  0
 16  3  2  0
 17  6  1  0
 18 22  1  0
 19  4  1  0
 20 12  1  0
 21 15  1  0
 22 25  1  0
 23 21  2  0
 24 21  1  0
 25 24  2  0
 26 23  1  0
 27 19  1  0
  6  5  1  0
 20 17  2  0
 11  9  2  0
 26 22  2  0
M  END

><pIC50 value against TTDC00088>
7.58502665202918

><pIC50 value against TTDC00166>
6.76955107862173

$$$$

  CDK    9/16/09,9:55

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.9481   -2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369   -2.5479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -2.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -1.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -2.7131    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -3.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -3.0429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828   -2.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -2.0135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -1.8079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -1.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106   -3.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766   -0.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853    0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530   -1.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -0.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450   -0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258   -0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 14  1  6  0  0  0 
  2  3  2  0  0  0  0 
 14 16  2  0  0  0  0 
  7  8  1  0  0  0  0 
  5 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
  5  1  2  0  0  0  0 
  1  2  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 15 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 
 12  8  1  0  0  0  0 
 24 26  1  6  0  0  0 
M  END

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00166>
6.92081875395237

$$$$

          08180812492D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    1.8513   -1.7339    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8701   -2.5610    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5947   -2.9565    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5530   -1.3041    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2780   -1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2983   -2.5266    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0948   -2.7641    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5667   -2.0800    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0619   -1.4198    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3907   -2.0569    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2976   -0.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1001   -0.4380    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3358    0.3526    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1416    0.5427    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3775    1.3282    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8104    1.9258    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0043    1.7316    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.0444    2.7169    0.0000 S   0  0  3  0  0  0           0  0  0
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    5.2555    2.9581    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8323    2.4723    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1270   -1.3389    0.0000 F   0  0  0  0  0  0           0  0  0
  9 11  2  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  1 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.46852108295774

><pIC50 value against TTDC00166>
6.53760200210104

$$$$

          11280715252D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    1.1167   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875    0.2208    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8250   -1.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3542   -0.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    1.0125    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.2125    0.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0625   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292    0.9875    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 12  1  0     0  0
  9  5  1  0     0  0
 10  7  2  0     0  0
 11  8  2  0     0  0
 12  9  1  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15 13  1  0     0  0
 16 15  1  0     0  0
  5  6  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.76955107862173

><pIC50 value against TTDC00166>
5.7281583934635

$$$$

  Mrv0541 04051115152D          

 27 30  0  0  0  0            999 V2000
   -3.4891   -2.6096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   -2.1971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -2.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871   -1.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457   -2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601   -0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833   -0.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833    0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6312    1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833    1.9279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158    1.7703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158    0.4354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122    1.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9412    0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  2  0  0  0  0
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  9  6  1  0  0  0  0
  7  8  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
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 19 12  2  0  0  0  0
 14 13  1  0  0  0  0
 13 18  1  0  0  0  0
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 14 16  2  0  0  0  0
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 17 16  1  0  0  0  0
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 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
6.45593195564972

><pIC50 value against TTDC00166>
6.85387196432176

$$$$

  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
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  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 13  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 23 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  2  19   1  20  -1
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00166>
7.09691001300806

$$$$

          11280715302D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.74472749489669

><pIC50 value against TTDC00166>
6.26760624017703

$$$$

          11280715422D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
5.78781239559604

><pIC50 value against TTDC00166>
6.23657200643706

$$$$

  Mrv0541 04051115152D          

 25 28  0  0  0  0            999 V2000
    0.5591    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -3.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -3.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -4.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -3.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -3.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591    3.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    3.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -0.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -1.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544   -0.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544    0.8549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553    1.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    1.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    1.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553    3.4875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  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
 24 10  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 23 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  2  0  0  0  0
 17 18  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  2  0  0  0  0
M  END

><pIC50 value against TTDC00088>
5.63827216398241

><pIC50 value against TTDC00166>
5.65757731917779

$$$$

          11280715452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.58502665202918

><pIC50 value against TTDC00166>
6.97881070093006

$$$$

          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
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    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
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  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
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 21 17  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
  6  8  2  0     0  0
  5  9  2  0     0  0
 26 27  1  0     0  0
 19 22  1  0     0  0
 14 15  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.61978875828839

><pIC50 value against TTDC00166>
7.15490195998574

$$$$

          11280715232D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    4.0917   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8125   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5917   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0667   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -3.9792    0.0000 S   0  0  0  0  0  0           0  0  0
    1.9417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0500   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    0.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6667   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  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  4  1  0     0  0
  8  3  1  0     0  0
  9  8  2  0     0  0
 10 11  1  0     0  0
 11 17  1  0     0  0
 12  5  1  0     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15 11  2  0     0  0
 16 15  1  0     0  0
 17 13  1  0     0  0
 18 12  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
  4  5  2  0     0  0
  9  7  1  0     0  0
 16 14  2  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.76955107862173

><pIC50 value against TTDC00166>
6.15490195998574

$$$$

          08180812492D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -4.5779   -1.7130    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5591   -2.5402    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8345   -2.9357    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8762   -1.2832    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1511   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1308   -2.5058    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3344   -2.7432    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8624   -2.0591    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3673   -1.3990    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0384   -2.0361    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1316   -0.6084    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3290   -0.4172    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0934    0.3734    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2876    0.5635    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0517    1.3490    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6187    1.9467    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4248    1.7524    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6570    0.9694    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3847    2.7378    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1354    3.5280    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1737    2.9789    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4032    2.4931    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8985   -0.4585    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6239   -0.0655    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.6463    0.7592    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3270   -0.4973    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  4 23  1  0     0  0
  9 11  2  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.92081875395237

><pIC50 value against TTDC00166>
7.72124639904717

$$$$

          11280714462D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    3.0667   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -2.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -3.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -3.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042    0.6958    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9250    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6 10  2  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9  5  2  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 12  2  0     0  0
 16 12  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 18  1  0     0  0
 21 15  1  0     0  0
 22 16  2  0     0  0
 23 22  1  0     0  0
  5  2  1  0     0  0
  6  9  1  0     0  0
 23 21  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.74472749489669

><pIC50 value against TTDC00166>
6.61978875828839

$$$$

          08180812492D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -4.4779  -16.6547    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4591  -17.4819    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7345  -17.8774    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7762  -16.2249    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0511  -16.6166    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0308  -17.4474    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2344  -17.6849    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7624  -17.0008    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2673  -16.3407    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9384  -16.9778    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0316  -15.5500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2290  -15.3588    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9934  -14.5682    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1876  -14.3781    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0483  -13.5926    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5187  -12.9950    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3248  -13.1892    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5570  -13.9722    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2847  -12.2039    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0354  -11.4136    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0737  -11.9628    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5032  -12.4485    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2010  -16.2572    0.0000 N   0  3  0  0  0  0           0  0  0
   -5.9052  -16.6870    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2211  -15.4324    0.0000 O   0  5  0  0  0  0           0  0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  9 11  2  0     0  0
 23 24  2  0     0  0
 23 25  1  0     0  0
  1 23  1  0     0  0
M  CHG  2  23   1  25  -1
M  END

><pIC50 value against TTDC00088>
7.82390874094432

><pIC50 value against TTDC00166>
6.14874165128093

$$$$

  SciTegic11161115462D

 27 30  0  0  0  0            999 V2000
   11.0870  -16.5109    0.0000 N   0  0
   11.7487  -17.0068    0.0000 C   0  0
   11.4771  -17.7883    0.0000 C   0  0  1  0  0  0
   10.6532  -17.7768    0.0000 C   0  0  2  0  0  0
   10.4107  -16.9862    0.0000 C   0  0
   10.1583  -18.4328    0.0000 O   0  0
   11.9500  -18.4611    0.0000 O   0  0
   11.0994  -15.6886    0.0000 C   0  0
    8.2386  -13.2115    0.0000 N   0  0
    8.2375  -14.0404    0.0000 C   0  0
    8.9542  -14.4519    0.0000 C   0  0
    9.6725  -14.0399    0.0000 C   0  0
    9.6696  -13.2079    0.0000 N   0  0
    8.9524  -12.7960    0.0000 C   0  0
    8.9500  -11.9694    0.0000 N   0  0
   10.3817  -14.4492    0.0000 C   0  0
   10.3817  -15.2769    0.0000 C   0  0
   11.8145  -15.2745    0.0000 C   0  0
   11.8105  -14.4437    0.0000 C   0  0
   11.0938  -14.0375    0.0000 C   0  0
   11.0904  -13.2110    0.0000 O   0  0
    7.5302  -14.4496    0.0000 C   0  0
    6.8180  -14.0366    0.0000 C   0  0
    6.1082  -14.4446    0.0000 C   0  0
    6.1043  -15.2673    0.0000 C   0  0
    6.8165  -15.6804    0.0000 C   0  0
    7.5326  -15.2707    0.0000 C   0  0
 13 14  2  0
 14  9  1  0
  3  7  1  6
 14 15  1  0
  1  8  1  0
 16 17  2  0
 17  8  1  0
  1  2  1  0
  8 18  2  0
  2  3  1  0
 18 19  1  0
  9 10  2  0
 19 20  2  0
 20 16  1  0
 12 16  1  0
  3  4  1  0
 20 21  1  0
 22 23  1  0
 10 11  1  0
  4  5  1  0
 11 12  2  0
  1  5  1  0
 12 13  1  0
  4  6  1  1
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 10 22  1  0
M  END

><pIC50 value against TTDC00088>
7.2839966563652

><pIC50 value against TTDC00166>
7.34678748622466

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDC00088>
7.05551732784983

><pIC50 value against TTDC00166>
6.41793663708829

$$$$

          11280715022D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.65757731917779

><pIC50 value against TTDC00166>
6.52287874528034

$$$$

  SciTegic01161211243D

 24 27  0  0  0  0            999 V2000
   12.0201    1.3740    0.0000 C   0  0
   12.0010    2.7124    0.0000 N   0  0
   11.5263    2.0360    0.0000 N   0  0
   12.7922    2.4684    0.0000 C   0  0
   12.8018    1.6429    0.0000 N   0  0
   13.5902    1.3940    0.0000 N   0  0
   14.0653    2.0684    0.0000 C   0  0
   13.5746    2.7314    0.0000 S   0  0
   14.8875    2.0766    0.0000 C   0  0
   15.3102    1.3643    0.0000 C   0  0
   16.1348    1.3736    0.0000 C   0  0
   16.5380    2.0944    0.0000 C   0  0
   16.1145    2.8074    0.0000 C   0  0
   15.2913    2.7945    0.0000 C   0  0
   17.3634    2.1051    0.0000 N   0  0
   11.6045    0.6622    0.0000 C   0  0
   10.7789    0.6623    0.0000 O   0  0
   10.3681   -0.0532    0.0000 C   0  0
    9.5439   -0.0510    0.0000 C   0  0
    9.1292   -0.7656    0.0000 C   0  0
    9.5439   -1.4821    0.0000 C   0  0
   10.3737   -1.4796    0.0000 C   0  0
   10.7807   -0.7643    0.0000 C   0  0
    9.1299   -2.1981    0.0000 Cl  0  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  1  2  0
 13 14  2  0
 14  9  1  0
  7  9  1  0
  5  6  1  0
 12 15  1  0
  6  7  2  0
  1 16  1  0
  7  8  1  0
 16 17  1  0
  8  4  1  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
  1  5  1  0
 19 20  1  0
  9 10  2  0
 20 21  2  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 23 18  1  0
  4  2  2  0
 21 24  1  0
M  END

><pIC50 value against TTDC00088>
6.48148606012211

><pIC50 value against TTDC00166>
5.18708664335715

$$$$

          11280714462D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    5.1167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -3.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1167   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -1.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -1.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6 10  2  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9  5  2  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  3  1  0     0  0
 14 12  2  0     0  0
 15 12  1  0     0  0
 16 13  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 19 15  2  0     0  0
 20 14  1  0     0  0
 21 19  1  0     0  0
  5  2  1  0     0  0
  6  9  1  0     0  0
 21 20  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.74472749489669

><pIC50 value against TTDC00166>
6.65757731917779

$$$$

  CDK    9/16/09,9:55

 31 34  0  0  0  0  0  0  0  0999 V2000
   13.3377  -19.9811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9110  -20.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3071  -21.4041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1297  -21.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5546  -20.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1561  -19.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5290  -22.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1806  -22.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7834  -23.4542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5054  -23.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3487  -22.2450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2528  -23.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9122  -21.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7158  -21.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6720  -20.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0862  -20.6677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6589  -21.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8356  -21.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4084  -22.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8060  -22.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6351  -22.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0586  -22.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3796  -23.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5548  -23.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781  -24.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4294  -24.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0316  -25.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540  -25.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5982  -24.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294  -26.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5872  -26.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  2  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  2  0  0  0  0 
 22 17  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 23  1  0  0  0  0 
 11  7  1  0  0  0  0 
 23 24  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 10 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 11 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 25  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  6  0  0  0 
  4  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00166>
8.04575749056067

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.71896663275227

><pIC50 value against TTDC00166>
6.09691001300806

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDC00088>
5.37840832414078

><pIC50 value against TTDC00166>
5.51884412917197

$$$$

          08180812492D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    4.1704   -2.5446    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8950   -2.9401    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5784   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5987   -2.5101    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3953   -2.7476    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8672   -2.0634    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3624   -1.4033    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6912   -2.0404    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5981   -0.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4006   -0.4213    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6363    0.3693    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4422    0.5594    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6781    1.3450    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1110    1.9426    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3048    1.7484    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0727    0.9654    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3450    2.7338    0.0000 S   0  0  3  0  0  0           0  0  0
    8.5943    3.5242    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5560    2.9749    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1330    2.4892    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1516   -1.7173    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8544   -1.2870    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8408   -0.4204    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5252   -1.1818    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6624   -0.4854    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0749    0.2291    0.0000 Cl  0  0  0  0  0  0           0  0  0
 11 12  2  0     0  0
  3 22  2  0     0  0
 12 13  1  0     0  0
  4  5  1  0     0  0
 13 14  2  0     0  0
  5  6  1  0     0  0
 14 15  1  0     0  0
  6  7  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  7  3  1  0     0  0
 14 17  1  0     0  0
  3  4  1  0     0  0
 17 18  1  0     0  0
  6  8  2  0     0  0
 17 19  2  0     0  0
 21  1  2  0     0  0
 17 20  2  0     0  0
 21 22  1  0     0  0
  7  9  2  0     0  0
  9 10  1  0     0  0
  1  2  1  0     0  0
 10 11  1  0     0  0
 22 25  1  0     0  0
 25 23  2  0     0  0
 23 24  1  0     0  0
 24 21  1  0     0  0
  2  4  2  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.65757731917779

><pIC50 value against TTDC00166>
7.08092190762393

$$$$

  CDK    9/16/09,10:4

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

><pIC50 value against TTDC00088>
6.06048074738138

><pIC50 value against TTDC00166>
5.22184874961636

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDC00088>
6.62160209905186

><pIC50 value against TTDC00166>
6.1511952989482

$$$$

          11280715162D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00166>
8

$$$$

          08180812492D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    3.8971  -17.2505    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9159  -18.0777    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6405  -18.4732    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5988  -16.8207    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3239  -17.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3442  -18.0433    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1406  -18.2807    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6126  -17.5966    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1077  -16.9365    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4366  -17.5736    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3434  -16.1459    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1460  -15.9547    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3816  -15.1641    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1874  -14.9740    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4233  -14.1885    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8563  -13.5908    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0502  -13.7851    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8180  -14.5681    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0903  -12.7997    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3396  -12.0095    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3013  -12.5586    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8782  -13.0444    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1710  -16.8534    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0648  -16.0353    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2539  -15.8835    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8589  -16.6079    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4258  -17.2072    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
 23 24  1  0     0  0
  5  6  1  0     0  0
  9 11  2  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 23  2  0     0  0
  1 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.60205999132796

><pIC50 value against TTDC00166>
7.76955107862173

$$$$

          11280715462D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.35753547975788

><pIC50 value against TTDC00166>
5.58252830679671

$$$$

  CDK    9/16/09,9:55

 33 36  0  0  0  0  0  0  0  0999 V2000
    9.5652   -3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5641   -3.8607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2789   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9953   -3.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9925   -3.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2771   -2.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8507   -2.6210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -3.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4218   -2.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080   -3.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077   -3.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4273   -4.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1382   -3.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2837   -5.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162   -5.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8709   -6.3680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6960   -6.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9510   -5.5836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1808   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7357   -5.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3487   -5.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9074   -4.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9939   -4.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -3.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952   -5.0960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778   -5.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652   -5.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -5.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411   -6.3192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538   -6.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753   -6.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -6.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7105   -4.2716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  1  0  0  0  0 
  3 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  6  1  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
  1  7  1  0  0  0  0 
 26 31  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 29 32  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
7.44369749923271

><pIC50 value against TTDC00166>
7.30102999566398

$$$$

  CDK    9/16/09,9:55

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.8861   -8.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8849   -8.9607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5997   -9.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3162   -8.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3133   -8.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5979   -7.7205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5995  -10.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9370  -10.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1918  -11.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0168  -11.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2718  -10.6836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5017  -12.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0560  -10.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6700  -10.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2263   -9.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1715   -7.7210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4571   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427   -7.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0288   -8.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0285   -8.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7481   -9.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4591   -8.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512  -10.1946    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -9.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996   -8.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160  -10.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022  -10.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035  -11.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897  -11.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910  -12.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745  -11.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
  1 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  2  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  2  0  0  0  0 
 22 17  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 23  1  0  0  0  0 
 11  7  1  0  0  0  0 
 20 24  1  0  0  0  0 
  5  6  2  0  0  0  0 
 24 25  2  0  0  0  0 
 10 12  1  0  0  0  0 
 24 26  1  0  0  0  0 
  6  1  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  1  2  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  3  7  1  0  0  0  0 
 29 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
8.52287874528034

><pIC50 value against TTDC00166>
7.53760200210104

$$$$

  SciTegic01161211222D

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

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00166>
6.72124639904717

$$$$

          11280715232D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.0917   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5917   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1000    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -5.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3667   -5.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    0.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2250   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  5  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9 13  1  0     0  0
 10  8  2  0     0  0
 11  3  1  0     0  0
 12  6  1  0     0  0
 13 17  2  0     0  0
 14  9  1  0     0  0
 15  9  2  0     0  0
 16 20  2  0     0  0
 17 21  1  0     0  0
 18 11  1  0     0  0
 19 12  1  0     0  0
 20 18  1  0     0  0
 21 18  2  0     0  0
 22 19  1  0     0  0
 23 14  1  0     0  0
 24 14  1  0     0  0
 25 22  1  0     0  0
 26 22  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 10  7  1  0     0  0
  6  2  2  0     0  0
 16 13  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.69897000433602

><pIC50 value against TTDC00166>
6.22184874961636

$$$$

          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 TTDC00088>
7.55284196865778

><pIC50 value against TTDC00166>
6.87942606879415

$$$$

  Mrv0541 04051115152D          

 20 22  0  0  0  0            999 V2000
   -3.4397    0.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147    0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647    0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -0.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -0.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397    0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    1.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443    1.3122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443   -0.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588    0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588    0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   -0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394   -2.9757    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
  7  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
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  8  9  1  0  0  0  0
 16  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  0  0  0  0
 15 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
6.92081875395237

><pIC50 value against TTDC00166>
6.82390874094432

$$$$

          08180812492D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   11.7930   -8.5672    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8118   -9.3944    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5363   -9.7899    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4946   -8.1374    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2197   -8.5291    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2400   -9.3599    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0364   -9.5974    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5084   -8.9133    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0036   -8.2532    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3324   -8.8903    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2393   -7.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0418   -7.2713    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2775   -6.4807    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0833   -6.2906    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3192   -5.5051    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7521   -4.9075    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9460   -5.1017    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7138   -5.8847    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9861   -4.1164    0.0000 S   0  0  3  0  0  0           0  0  0
   16.2354   -3.3261    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1971   -3.8753    0.0000 O   0  0  0  0  0  0           0  0  0
   16.7740   -4.3610    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6724   -6.8631    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0687   -8.1722    0.0000 Cl  0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
 11 23  1  0     0  0
  9 11  2  0     0  0
  1 24  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.65757731917779

><pIC50 value against TTDC00166>
6.65757731917779

$$$$

          11280715442D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.48148606012211

><pIC50 value against TTDC00166>
6.98296666070122

$$$$

          02060813482D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
   -2.9598   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9609   -1.2273    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5325   -0.3963    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2479    0.0128    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5297   -1.2269    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2496   -1.6373    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2541   -2.4614    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5404   -2.8814    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8204   -2.4709    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8142   -1.6406    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2504    0.8378    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9661    1.2482    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0521    2.0680    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8596    2.2371    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2700    1.5213    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7161    0.9100    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.4398    2.6209    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0902    1.4326    0.0000 N   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
  4 11  1  0     0  0
  2  6  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
  5  3  1  0     0  0
  1  2  2  0     0  0
  3  4  2  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 12  1  0     0  0
  4  1  1  0     0  0
 13 17  2  0     0  0
  5 10  1  0     0  0
 15 18  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.69897000433602

><pIC50 value against TTDC00166>
7.09691001300806

$$$$

          11280715532D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    0.7410  -23.7966    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7396  -24.6242    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4527  -25.0371    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1719  -24.6237    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1688  -23.7926    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4507  -23.3838    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0246  -25.0356    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8868  -25.0355    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4512  -25.8621    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7362  -26.2731    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1650  -26.2758    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0441  -26.0142    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5346  -26.6775    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0553  -27.3490    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7314  -27.1007    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3953  -27.5903    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3596  -26.6706    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7660  -25.9526    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3466  -25.2429    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7524  -24.5255    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5783  -24.5181    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9966  -25.2341    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5884  -25.9485    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9856  -23.8007    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.4054  -23.0816    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2707  -23.3890    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6968  -24.2190    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2304  -23.0856    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6463  -22.3731    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6395  -23.8020    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4713  -22.3770    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8872  -21.6646    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4791  -20.9454    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.7159  -21.6659    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6542  -20.9393    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2470  -20.2218    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  3  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 10 12  1  0     0  0
 21 24  1  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 24 26  2  0     0  0
  1  2  2  0     0  0
 24 27  2  0     0  0
  2  7  1  0     0  0
 25 28  1  0     0  0
 12 13  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 28 30  2  0     0  0
 14 15  2  0     0  0
 29 31  1  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
 32 33  1  0     0  0
 32 34  2  0     0  0
  4  8  1  0     0  0
 33 35  1  0     0  0
 13 17  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.20760831050175

><pIC50 value against TTDC00166>
6.33161408331

$$$$

          11280715502D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    2.4584  -20.1680    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7421  -19.7546    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7449  -18.9242    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4602  -18.5151    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1732  -19.7551    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1720  -18.9263    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9599  -18.6689    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4481  -19.3388    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9619  -20.0100    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4620  -17.6902    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1774  -17.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8880  -17.6979    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6029  -17.2876    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6051  -16.4618    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8866  -16.0479    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1747  -16.4605    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3199  -16.0500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.0288  -15.6322    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7352  -16.7628    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9065  -15.3361    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0269  -20.1660    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0257  -20.9910    0.0000 C   0  0  2  0  0  0           0  0  0
    0.3091  -21.3999    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3058  -22.2213    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0177  -22.6388    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7347  -22.2287    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7396  -21.4010    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0133  -23.4637    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7468  -16.0384    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0214  -14.8074    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  6  7  1  0     0  0
 14 17  1  0     0  0
  7  8  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 17 19  2  0     0  0
  9  5  2  0     0  0
 17 20  2  0     0  0
  4  6  1  0     0  0
  2 21  1  0     0  0
  4 10  1  0     0  0
 22 21  1  1     0  0
 22 23  1  0     0  0
  5  6  1  0     0  0
 10 11  1  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
  5  1  1  0     0  0
 22 27  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 25 28  1  6     0  0
  2  3  1  0     0  0
 18 29  1  0     0  0
 13 14  1  0     0  0
 18 30  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.92081875395237

><pIC50 value against TTDC00166>
5.2518119729938

$$$$

          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
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   -5.6935  -21.6145    0.0000 F   0  0  0  0  0  0           0  0  0
 15 13  1  0     0  0
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 21 22  1  0     0  0
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 23 24  1  0     0  0
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 24 26  2  0     0  0
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  3 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00166>
7.30102999566398

$$$$

  SciTegic01181116592D

 21 23  0  0  0  0            999 V2000
    5.5422   -8.0796    0.0000 N   0  0
    6.3268   -7.8271    0.0000 C   0  0
    6.3273   -7.0012    0.0000 C   0  0
    5.5427   -6.7460    0.0000 C   0  0
    5.0550   -7.4112    0.0000 C   0  0
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    2.9913   -8.1224    0.0000 C   0  0
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  1  2  1  0
  2  3  2  0
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  3  6  1  0
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 13 14  1  0
  9 14  2  0
  2  9  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
 15 21  1  0
  5 17  1  0
M  END

><pIC50 value against TTDC00088>
5.56863623584101

><pIC50 value against TTDC00166>
5.50863830616573

$$$$

  SciTegic05311213042D

 38 41  0  0  0  0            999 V2000
    0.1916   -3.7153    0.0000 C   0  0
   -0.5873   -3.9777    0.0000 C   0  0
    2.2534    0.3832    0.0000 S   0  0
    0.6872   -4.3776    0.0000 C   0  0
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    2.0034   -0.4040    0.0000 C   0  0
   -2.0200   -3.9777    0.0000 C   0  0
    3.0406    0.1707    0.0000 O   0  0
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    1.5119   -4.3776    0.0000 O   0  0
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    0.9413   -1.3662    0.0000 C   0  0
    4.6732    0.8872    0.0000 O   0  0
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  2  1  1  0
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  5  4  1  0
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 10  8  1  0
 11 10  1  0
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 13  8  2  0
 14  3  2  0
 15  3  2  0
 16  3  1  0
 17  7  1  0
 18  4  2  0
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 31 24  1  0
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 36 27  1  0
 37 30  1  0
 38 28  1  0
  6  5  1  0
 19 20  2  0
 11  9  2  0
 22 12  1  0
M  END

><pIC50 value against TTDC00088>
8.34678748622466

><pIC50 value against TTDC00166>
7.14266750356873

$$$$

          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
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    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
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   -0.7250    0.5708    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7042   -1.9042    0.0000 F   0  0  0  0  0  0           0  0  0
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   -2.1583   -1.9042    0.0000 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
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 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
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 25 24  1  0     0  0
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 17 14  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00166>
7.76955107862173

$$$$

  Mrv0541 04051115152D          

 23 25  0  0  0  0            999 V2000
    0.6629   -2.7513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780   -2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6470   -2.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080   -0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2034    2.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737    3.4628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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 11  3  2  0  0  0  0
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 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
6.2518119729938

><pIC50 value against TTDC00166>
5.53760200210104

$$$$

  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
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   -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
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    1.2156    0.5696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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
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 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  2  0  0  0  0
 18 19  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 27 26  2  0  0  0  0
 28 26  2  0  0  0  0
M  END

><pIC50 value against TTDC00088>
8.26760624017703

><pIC50 value against TTDC00166>
8.02227639471115

$$$$

  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
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    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
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  4 11  1  0  0  0  0
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  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
8.04575749056067

><pIC50 value against TTDC00166>
8.22184874961636

$$$$

          11280715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
8.15490195998574

><pIC50 value against TTDC00166>
7.85387196432176

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDC00088>
6.52724355068279

><pIC50 value against TTDC00166>
6.07007043991541

$$$$

  SciTegic05311213042D

 31 34  0  0  0  0            999 V2000
    0.4412   -6.5836    0.0000 C   0  0
   -0.3454   -6.8458    0.0000 C   0  0
    2.4969   -2.4887    0.0000 S   0  0
    0.9281   -7.2536    0.0000 C   0  0
    0.4494   -7.9195    0.0000 N   0  0
   -0.3371   -7.6698    0.0000 C   0  0
    0.6909   -5.8054    0.0000 C   0  0
   -1.0570   -6.4338    0.0000 C   0  0
   -2.3929   -6.2965    0.0000 N   0  0
   -1.2318   -5.6223    0.0000 S   0  0
   -2.0558   -5.5432    0.0000 C   0  0
    2.2472   -3.2752    0.0000 C   0  0
   -1.7811   -6.8458    0.0000 C   0  0
    3.2877   -2.7009    0.0000 O   0  0
    1.6979   -2.2722    0.0000 O   0  0
    2.7508   -1.7021    0.0000 N   0  0
    1.4899   -5.6223    0.0000 N   0  0
    1.7521   -7.2453    0.0000 O   0  0
   -1.0570   -8.0901    0.0000 C   0  0
   -1.7686   -7.6781    0.0000 C   0  0
    1.4399   -3.4500    0.0000 C   0  0
    2.8008   -3.8869    0.0000 C   0  0
    1.7479   -4.8441    0.0000 C   0  0
    3.5623   -1.5398    0.0000 C   0  0
    2.5511   -4.6693    0.0000 C   0  0
    1.1902   -4.2365    0.0000 C   0  0
    6.8208   -3.0463    0.0000 O   0  0
    4.9107   -1.9851    0.0000 O   0  0
    4.1075   -2.1516    0.0000 C   0  0
    6.2715   -2.4345    0.0000 C   0  0
    5.4600   -2.6010    0.0000 C   0  0
  2  1  1  0
  3 12  1  0
  4  1  1  0
  5  4  1  0
  6  2  2  0
  7  1  2  0
  8  2  1  0
  9 13  1  0
 10  8  1  0
 11 10  1  0
 12 21  2  0
 13  8  2  0
 14  3  2  0
 15  3  2  0
 16  3  1  0
 17  7  1  0
 18  4  2  0
 19  6  1  0
 20 13  1  0
 21 26  1  0
 22 25  2  0
 23 17  1  0
 24 16  1  0
 25 23  1  0
 26 23  2  0
 27 30  1  0
 28 29  1  0
 29 24  1  0
 30 31  1  0
 31 28  1  0
  6  5  1  0
 20 19  2  0
 11  9  2  0
 22 12  1  0
M  END

><pIC50 value against TTDC00088>
9.26760624017703

><pIC50 value against TTDC00166>
7.92081875395237

$$$$

          08180812492D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -4.7320  -24.0839    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7132  -24.9110    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9887  -25.3065    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0304  -23.6541    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3053  -24.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2850  -24.8766    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4886  -25.1141    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0166  -24.4300    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5214  -23.7698    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1926  -24.4069    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2858  -22.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4832  -22.7880    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2475  -21.9974    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4417  -21.8073    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2058  -21.0218    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7729  -20.4242    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5790  -20.6184    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8112  -21.4014    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5389  -19.6331    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2896  -18.8428    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3279  -19.3919    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2490  -19.8777    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0530  -22.8290    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3500  -22.3973    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7784  -22.4360    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8008  -21.6114    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5262  -21.2184    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  9 11  2  0     0  0
 23 24  2  0     0  0
 23 25  1  0     0  0
  4 23  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.05060999335509

><pIC50 value against TTDC00166>
6.88605664769316

$$$$

  SciTegic01161211232D

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

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00166>
6.82390874094432

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDC00088>
5.96617430604669

><pIC50 value against TTDC00166>
5.49962628564663

$$$$

          08180812492D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   11.1180  -24.8964    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1368  -25.7235    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8613  -26.1190    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8196  -24.4666    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5447  -24.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5650  -25.6891    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3614  -25.9266    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8334  -25.2425    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3286  -24.5823    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6574  -25.2194    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5642  -23.7917    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3668  -23.6005    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6025  -22.8099    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4083  -22.6198    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6442  -21.8343    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0771  -21.2367    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2710  -21.4309    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0388  -22.2139    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3111  -20.4456    0.0000 S   0  0  3  0  0  0           0  0  0
   15.5604  -19.6553    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5221  -20.2044    0.0000 O   0  0  0  0  0  0           0  0  0
   16.0990  -20.6902    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7973  -23.6419    0.0000 C   0  0  3  0  0  0           0  0  0
   11.0719  -23.2489    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5003  -23.2101    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
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 16 17  1  0     0  0
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 17 18  2  0     0  0
 18 13  1  0     0  0
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 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  4 23  1  0     0  0
  9 11  2  0     0  0
 23 24  1  0     0  0
 23 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.60205999132796

><pIC50 value against TTDC00166>
7.43179827593301

$$$$

          11280714502D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    4.4625   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1750   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -4.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8917   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -4.7792    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1667   -6.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4625   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6042   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6125   -2.3000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3167   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -6.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
  5 10  1  0     0  0
 11  9  1  0     0  0
 12  3  1  0     0  0
 13 10  1  0     0  0
 14 19  1  0     0  0
 15 10  1  0     0  0
 16 13  1  0     0  0
 17  6  2  0     0  0
 18 12  2  0     0  0
 19 15  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 13 22  1  1     0  0
 23 18  1  0     0  0
 24 12  1  0     0  0
 25 14  1  0     0  0
 26 18  1  0     0  0
 27 24  2  0     0  0
 28 27  1  0     0  0
 11  8  2  0     0  0
  6  7  1  0     0  0
 16 14  1  0     0  0
 26 28  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.65757731917779

><pIC50 value against TTDC00166>
7

$$$$

  SciTegic01161211252D

 23 24  0  0  0  0            999 V2000
   -2.7998    1.0318    0.0000 C   0  0
   -2.8009    0.2035    0.0000 C   0  0
   -2.0869   -0.2098    0.0000 C   0  0
   -1.3681    0.2040    0.0000 C   0  0
   -1.3709    1.0354    0.0000 C   0  0
   -2.0855    1.4477    0.0000 C   0  0
   -0.6556    1.4484    0.0000 N   0  0
    0.0597    1.0354    0.0000 S   0  0
    0.4726    1.7507    0.0000 O   0  0
   -0.3533    0.3201    0.0000 O   0  0
    0.7748    0.6225    0.0000 C   0  0
    0.7746   -0.1993    0.0000 C   0  0
    1.4871   -0.6088    0.0000 C   0  0
    2.1992   -0.1949    0.0000 C   0  0
    2.1941    0.6300    0.0000 C   0  0
    1.4794    1.0357    0.0000 C   0  0
   -2.0869   -1.0357    0.0000 C   0  0
   -2.9145   -1.0357    0.0000 F   0  0
   -1.2627   -1.0357    0.0000 F   0  0
   -2.0869   -1.8616    0.0000 F   0  0
    2.9145   -0.6079    0.0000 Cl  0  0
    1.4871   -1.4347    0.0000 Cl  0  0
    1.4794    1.8616    0.0000 Cl  0  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
  3 17  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  4  5  1  0
 17 20  1  0
  8 10  2  0
 14 21  1  0
  2  3  1  0
 13 22  1  0
  8 11  1  0
 16 23  1  0
M  END

><pIC50 value against TTDC00088>
5

><pIC50 value against TTDC00166>
7

$$$$

          11280715452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.79588001734407

><pIC50 value against TTDC00166>
7.27572413039921

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDC00088>
6.59176003468815

><pIC50 value against TTDC00166>
6.43533393574791

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDC00088>
6.65757731917779

><pIC50 value against TTDC00166>
5.59859945921846

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.13076828026902

><pIC50 value against TTDC00166>
6.34678748622466

$$$$

          11280715082D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   -0.6708    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    0.1958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0417   -0.6292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1833   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6708   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8500    0.9458    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5417    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9875   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833    1.8458    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4000    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417    1.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7542    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    4.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  8  1  0     0  0
  7 13  2  0     0  0
  8 10  1  0     0  0
  9  5  2  0     0  0
 10  1  2  0     0  0
 11  6  2  0     0  0
 12  5  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15  4  2  0     0  0
 16 12  1  0     0  0
 17  3  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
  6  2  1  0     0  0
  7 11  1  0     0  0
 14 16  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.67778070526608

><pIC50 value against TTDC00166>
6.34678748622466

$$$$

          11280715092D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    1.4167   -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
    0.7042   -0.2625    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
    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
   -0.0083   -0.6750    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   -0.2542    0.0000 C   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
   -0.0083   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208    0.5708    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
    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
   -0.7208   -1.9042    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
   -1.4375   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9  3  1  0     0  0
 10  5  2  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  9  2  0     0  0
 14  4  1  0     0  0
 15  9  1  0     0  0
 16 13  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 15  2  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
  5  2  1  0     0  0
  6 10  1  0     0  0
 23 17  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.13667713987954

><pIC50 value against TTDC00166>
6.38721614328026

$$$$

          03140815502D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -4.1629   -3.9120    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9029   -4.6955    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6124   -3.2943    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8040   -3.4595    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3970   -2.7418    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.9540   -2.1329    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7050   -2.4745    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5432   -4.2398    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0951   -4.8611    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6748   -5.5780    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8630   -5.3998    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7818   -4.5727    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0701   -4.1554    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2462   -5.9476    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3529   -4.5631    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3588   -4.1457    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0718   -4.5547    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7830   -4.1381    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7779   -3.3122    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0556   -2.9047    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3474   -3.3237    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4890   -2.8939    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2068   -3.3006    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7875   -4.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -2.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9255   -3.7057    0.0000 C   0  0  0  0  0  0           0  0  0
 12  8  1  0     0  0
  8  4  2  0     0  0
 12 13  2  0     0  0
  4  5  1  0     0  0
 11 14  2  0     0  0
  5  6  1  0     0  0
 13 15  1  0     0  0
  6  7  2  0     0  0
 15 16  1  0     0  0
  7  3  1  0     0  0
 16 17  2  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  3  4  1  0     0  0
 18 19  2  0     0  0
  3  1  2  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  1  2  1  0     0  0
 19 22  1  0     0  0
  2  9  2  0     0  0
 22 23  1  0     0  0
  9 10  1  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 23 25  2  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.30102999566398

><pIC50 value against TTDC00166>
5.92081875395237

$$$$

          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 TTDC00088>
7.44369749923271

><pIC50 value against TTDC00166>
7.09691001300806

$$$$

          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 TTDC00088>
6.41566877563247

><pIC50 value against TTDC00166>
5.79860287567955

$$$$

  SciTegic12111210002D

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

><pIC50 value against TTDC00088>
7.39794000867204

><pIC50 value against TTDC00166>
7.52287874528034

$$$$

          11280714462D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    4.4000   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1167   -3.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4000   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6125   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -1.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -1.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6 10  2  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9  5  2  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  3  1  0     0  0
 14 12  2  0     0  0
 15 12  1  0     0  0
 16 13  1  0     0  0
 17 16  1  0     0  0
 18 19  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
 21 15  2  0     0  0
 22 14  1  0     0  0
 23 21  1  0     0  0
  5  2  1  0     0  0
  6  9  1  0     0  0
 23 22  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.61978875828839

><pIC50 value against TTDC00166>
6.50863830616573

$$$$

          11280715452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.91721462968355

><pIC50 value against TTDC00166>
6.67985371388895

$$$$

  SciTegic12131016252D

 31 33  0  0  0  0            999 V2000
   -0.5584    0.4000    0.0000 C   0  0
    0.2666    0.4000    0.0000 C   0  0  1  0  0  0
    0.5234    1.1843    0.0000 O   0  0
   -0.1459    1.6710    0.0000 C   0  0
   -0.8111    1.1843    0.0000 C   0  0
   -0.9665   -0.3167    0.0000 C   0  0
   -1.5958    1.4389    0.0000 O   0  0
   -0.1471    2.4962    0.0000 O   0  0
    0.0458   -0.3958    0.0000 C   0  0
    1.0585    0.1875    0.0000 C   0  0
    1.2717   -0.6095    0.0000 O   0  0
    1.6421    0.7708    0.0000 O   0  0
    2.4391    0.5568    0.0000 C   0  0
    0.4542   -1.1085    0.0000 C   0  0
    0.0384   -1.8179    0.0000 C   0  0
    0.4460   -2.5302    0.0000 C   0  0
    1.2683   -2.5332    0.0000 C   0  0
    1.6810   -1.8181    0.0000 C   0  0
    1.2710   -1.1091    0.0000 C   0  0
    1.6795   -3.2485    0.0000 O   0  0
    0.0309   -3.2431    0.0000 C   0  0
    0.4408   -3.9593    0.0000 C   0  0
    0.0256   -4.6722    0.0000 C   0  0
    0.4355   -5.3884    0.0000 C   0  0
   -0.7996   -4.6692    0.0000 C   0  0
   -1.7924   -0.3176    0.0000 C   0  0
   -2.2002   -1.0340    0.0000 C   0  0
   -1.7830   -1.7468    0.0000 C   0  0
   -0.9538   -1.7388    0.0000 C   0  0
   -0.5495   -1.0220    0.0000 C   0  0
   -2.1899   -2.4647    0.0000 O   0  0
  2  3  1  0
 15 16  1  0
  4  8  2  0
 16 17  2  0
  3  4  1  0
 17 18  1  0
  2  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 17 20  1  0
  2 10  1  6
 16 21  1  0
  5  1  2  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
  1  2  1  0
 23 24  1  0
 10 12  1  0
 23 25  1  0
  1  6  1  0
  6 26  2  0
 12 13  1  0
 26 27  1  0
 27 28  2  0
  9 14  1  0
 28 29  1  0
  5  7  1  0
 29 30  2  0
 30  6  1  0
 14 15  2  0
 28 31  1  0
M  END

><pIC50 value against TTDC00088>
5.82390874094432

><pIC50 value against TTDC00166>
6.22184874961636

$$$$

          11280715232D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.0917   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5917   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0667   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1000    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -5.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9417   -5.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    0.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9375   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  5  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  8  2  0     0  0
 10 13  1  0     0  0
 11  3  1  0     0  0
 12  6  1  0     0  0
 13 17  2  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16 20  2  0     0  0
 17 21  1  0     0  0
 18 11  1  0     0  0
 19 12  1  0     0  0
 20 18  1  0     0  0
 21 18  2  0     0  0
 22 19  1  0     0  0
 23 15  1  0     0  0
 24 22  1  0     0  0
 25 22  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  9  7  1  0     0  0
  6  2  2  0     0  0
 16 13  1  0     0  0
 28 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.69897000433602

><pIC50 value against TTDC00166>
6.39794000867204

$$$$

          11280715242D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    4.0917   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5917   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0667   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1000    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -5.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9417   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -5.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    0.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9542    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  5  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  8  2  0     0  0
 10 13  1  0     0  0
 11  3  1  0     0  0
 12  6  1  0     0  0
 13 15  2  0     0  0
 14 10  2  0     0  0
 15 21  1  0     0  0
 16 20  2  0     0  0
 17 11  1  0     0  0
 18 10  1  0     0  0
 19 12  1  0     0  0
 20 17  1  0     0  0
 21 17  2  0     0  0
 22 19  1  0     0  0
 23 22  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
  9  7  1  0     0  0
  6  2  2  0     0  0
 16 13  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.09691001300806

><pIC50 value against TTDC00166>
6

$$$$

          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 TTDC00088>
6.50863830616573

><pIC50 value against TTDC00166>
7.22184874961636

$$$$

  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 TTDC00088>
7.69897000433602

><pIC50 value against TTDC00166>
6.61978875828839

$$$$

          11280715232D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    5.5500   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -2.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0542   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5292   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5542   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1167   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -6.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -1.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8292   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  5  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  8  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13 12  2  0     0  0
 14 13  1  0     0  0
 15 11  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 19  2  0     0  0
 19 12  1  0     0  0
 20 18  1  0     0  0
 21 16  1  0     0  0
 22 17  1  0     0  0
 23 17  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
  9  7  1  0     0  0
  6  2  2  0     0  0
 14 20  2  0     0  0
 26 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.74472749489669

><pIC50 value against TTDC00166>
5.65757731917779

$$$$

          11280715242D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.0917   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5917   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0667   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1000    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9417   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -6.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    0.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6667   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  5  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  8  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 14  1  0     0  0
 13 12  2  0     0  0
 14 17  1  0     0  0
 15 10  1  0     0  0
 16 12  1  0     0  0
 17 21  1  0     0  0
 18 11  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 18  1  0     0  0
 24 23  1  0     0  0
 25 23  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  9  7  1  0     0  0
  6  2  2  0     0  0
 22 17  2  0     0  0
 28 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.88605664769316

><pIC50 value against TTDC00166>
6.85387196432176

$$$$

          11280715162D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    4.8792    0.0958    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.7125   -4.8125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7917   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -3.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0500   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -4.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8875   -0.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1042   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917    0.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667    0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -5.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2000   -5.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0500   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5375   -4.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1750   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875    2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  6  2  0     0  0
  4  6  1  0     0  0
  5  3  1  0     0  0
  6 12  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 21  2  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 19  2  0     0  0
 13  1  1  0     0  0
 14  5  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  2  1  0     0  0
 18  8  1  0     0  0
 19 18  1  0     0  0
 20 23  2  0     0  0
 21 24  1  0     0  0
 22 14  1  0     0  0
 23 22  1  0     0  0
 24 22  2  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 18  2  0     0  0
 28 13  2  0     0  0
 29 13  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
 32 31  2  0     0  0
 25 12  1  0     0  0
  7  5  2  0     0  0
 20  9  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.97061622231479

><pIC50 value against TTDC00166>
6.30016227413275

$$$$

          11280715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
5.75547548842992

><pIC50 value against TTDC00166>
5.8153085691824

$$$$

          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
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   -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
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   -2.3469   -9.5655    0.0000 C   0  0  0  0  0  0           0  0  0
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   -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
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 15 16  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
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 17 18  2  0     0  0
 18 19  1  0     0  0
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 19 20  2  0     0  0
 20 15  1  0     0  0
 18  1  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
  9 11  1  0     0  0
  3  4  1  0     0  0
 11 12  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24  1  1  0     0  0
 12 16  1  0     0  0
 24 25  2  0     0  0
  6  7  2  0     0  0
 24 26  2  0     0  0
  7  2  1  0     0  0
  3 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.15490195998574

><pIC50 value against TTDC00166>
7.39794000867204

$$$$

          11280715252D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    8.8417   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5250   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.2042   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -2.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1625   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7375   -3.8292    0.0000 N   0  0  3  0  0  0           0  0  0
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   12.3417   -2.3542    0.0000 N   0  0  0  0  0  0           0  0  0
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   12.7542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8375   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
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   12.5542   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3625   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2167   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.4292   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
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 10  4  2  0     0  0
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 13  3  1  0     0  0
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 17  5  2  0     0  0
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 22  9  1  0     0  0
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 31 32  1  0     0  0
 32 21  1  0     0  0
 33 30  1  0     0  0
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 35 25  1  0     0  0
 36 35  2  0     0  0
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 11 15  1  0     0  0
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 36 26  1  0     0  0
 16 27  1  0     0  0
 31 20  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.61278819968627

><pIC50 value against TTDC00166>
5.35379238779332

$$$$

  SciTegic12131016242D

 29 32  0  0  0  0            999 V2000
    6.1444   -8.8649    0.0000 C   0  0
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    4.0116  -10.9318    0.0000 Cl  0  0
  7 14  1  0
  1  2  2  0
 14 15  1  0
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 15 16  2  0
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 16 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
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 19 20  2  0
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  4  1  1  0
 16 21  1  0
  2 10  1  0
 20 22  1  0
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 11 23  2  0
 10 11  1  0
 23 24  1  0
 24 25  2  0
 10 12  2  0
 25 26  1  0
  2  3  1  0
 26 27  2  0
 27 11  1  0
  8 13  1  0
 23 28  1  0
  3  6  2  0
 27 29  1  0
M  END

><pIC50 value against TTDC00088>
7.48148606012211

><pIC50 value against TTDC00166>
6.98296666070122

$$$$

  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
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 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 TTDC00088>
8.52287874528034

><pIC50 value against TTDC00166>
8.69897000433602

$$$$

  SciTegic05311213042D

 39 42  0  0  0  0            999 V2000
    0.4412   -6.5836    0.0000 C   0  0
    2.4969   -2.4887    0.0000 S   0  0
   -0.3454   -6.8458    0.0000 C   0  0
    0.9281   -7.2536    0.0000 C   0  0
    0.4494   -7.9195    0.0000 N   0  0
   -0.3371   -7.6698    0.0000 C   0  0
    0.6909   -5.8054    0.0000 C   0  0
   -1.0570   -6.4338    0.0000 C   0  0
   -2.3929   -6.2965    0.0000 N   0  0
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   -1.7811   -6.8458    0.0000 C   0  0
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   -1.0570   -8.0901    0.0000 C   0  0
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   11.6899   -4.2198    0.0000 C   0  0
  2 11  1  0
  3  1  1  0
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 10  2  1  0
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 12  8  1  0
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 16  2  2  0
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 37 27  1  0
 38 30  1  0
 39 28  1  0
  6  5  1  0
 19 20  2  0
 13  9  2  0
 22 11  1  0
M  END

><pIC50 value against TTDC00088>
9

><pIC50 value against TTDC00166>
7.34678748622466

$$$$

  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
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 13  8  1  0
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 14 15  1  0
  4  7  1  0
  3  4  2  0
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 12 13  2  0
 25 26  2  0
 25 27  1  0
M  END

><pIC50 value against TTDC00088>
7.49485002168009

><pIC50 value against TTDC00166>
6.61978875828839

$$$$

  CDK    9/16/09,9:55

 33 36  0  0  0  0  0  0  0  0999 V2000
   14.8961  -13.2686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4694  -13.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8655  -14.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6881  -14.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1130  -13.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7145  -13.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9379  -14.0133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0873  -15.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7390  -16.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3418  -16.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0638  -16.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9071  -15.5325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8112  -16.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4705  -14.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2741  -15.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4804  -14.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6445  -13.9552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2172  -14.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3940  -14.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9668  -15.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3643  -16.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1935  -16.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6169  -15.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379  -16.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1131  -16.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3364  -17.4978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1572  -17.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7091  -18.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8590  -18.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5753  -18.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0889  -18.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8534  -19.2756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9005  -20.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  0  0  0  0 
  4  8  1  0  0  0  0 
  2 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
  5  6  2  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 12  8  1  0  0  0  0 
 24 26  1  0  0  0  0 
  6  1  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 29  1  0  0  0  0 
 12 14  1  0  0  0  0 
 28 30  1  0  0  0  0 
  5  7  1  0  0  0  0 
 29 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 30 32  1  0  0  0  0 
 31 32  1  0  0  0  0 
  3  4  2  0  0  0  0 
 32 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00166>
8.30102999566398

$$$$

          08180812492D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   12.4479  -16.3111    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4667  -17.1386    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1914  -17.5342    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1497  -15.8811    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8751  -16.2730    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8954  -17.1041    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6921  -17.3417    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1643  -16.6573    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6593  -15.9969    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9886  -16.6343    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8950  -15.2059    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6979  -15.0147    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9337  -14.2238    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7398  -14.0336    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9758  -13.2478    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4085  -12.6499    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6021  -12.8442    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3698  -13.6275    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6426  -11.8585    0.0000 S   0  0  3  0  0  0           0  0  0
   16.8920  -11.0679    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8533  -11.6173    0.0000 O   0  0  0  0  0  0           0  0  0
   17.4308  -12.1032    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1287  -15.0587    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7775  -14.5577    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5033  -13.7820    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6808  -13.8030    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4468  -14.5917    0.0000 N   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  4 23  1  0     0  0
 23 24  1  0     0  0
  9 11  2  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 23  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.72124639904717

><pIC50 value against TTDC00166>
6.60205999132796

$$$$

          11280715542D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.61978875828839

><pIC50 value against TTDC00166>
7.55284196865778

$$$$

  SciTegic11161115462D

 22 24  0  0  0  0            999 V2000
   10.1360   -2.8736    0.0000 S   0  0
    9.4321   -2.4437    0.0000 C   0  0
    9.4531   -1.6205    0.0000 C   0  0
   10.1780   -1.2269    0.0000 N   0  0
   10.8819   -1.6569    0.0000 C   0  0
   10.8609   -2.4801    0.0000 C   0  0
   10.6473   -3.5182    0.0000 O   0  0
    9.5884   -3.4913    0.0000 O   0  0
   10.1990   -0.4037    0.0000 C   0  0
    7.3315    2.0756    0.0000 N   0  0
    7.3303    1.2455    0.0000 C   0  0
    8.0481    0.8333    0.0000 C   0  0
    8.7674    1.2459    0.0000 C   0  0
    8.7646    2.0791    0.0000 N   0  0
    8.0463    2.4917    0.0000 C   0  0
    8.0439    3.3195    0.0000 N   0  0
    9.4778    0.8360    0.0000 C   0  0
    9.4778    0.0072    0.0000 C   0  0
   10.9126    0.0096    0.0000 C   0  0
   10.9086    0.8416    0.0000 C   0  0
   10.1909    1.2484    0.0000 C   0  0
   10.1873    2.0762    0.0000 O   0  0
  3  4  1  0
 11 12  1  0
  4  5  1  0
 12 13  2  0
  5  6  1  0
 13 14  1  0
  1  6  1  0
 14 15  2  0
 15 10  1  0
  1  7  2  0
 15 16  1  0
  1  8  2  0
 17 18  2  0
 18  9  1  0
  4  9  1  0
  9 19  2  0
  1  2  1  0
 19 20  1  0
  2  3  1  0
 20 21  2  0
 21 17  1  0
 13 17  1  0
 10 11  2  0
 21 22  1  0
M  END

><pIC50 value against TTDC00088>
5.40011692792631

><pIC50 value against TTDC00166>
5.1249387366083

$$$$

  SciTegic11161115462D

 27 30  0  0  0  0            999 V2000
   -1.8846  -23.9113    0.0000 N   0  0
   -1.2240  -24.4063    0.0000 C   0  0
   -1.4951  -25.1864    0.0000 C   0  0  1  0  0  0
   -2.3175  -25.1749    0.0000 C   0  0  2  0  0  0
   -2.5596  -24.3856    0.0000 C   0  0
   -2.8116  -25.8298    0.0000 O   0  0
   -1.0231  -25.8580    0.0000 O   0  0
   -1.8720  -23.0905    0.0000 C   0  0
   -4.7278  -20.6177    0.0000 N   0  0
   -4.7290  -21.4451    0.0000 C   0  0
   -4.0135  -21.8559    0.0000 C   0  0
   -3.2965  -21.4447    0.0000 C   0  0
   -3.2994  -20.6141    0.0000 N   0  0
   -4.0153  -20.2029    0.0000 C   0  0
   -4.0178  -19.3778    0.0000 N   0  0
   -2.5885  -21.8532    0.0000 C   0  0
   -2.5886  -22.6794    0.0000 C   0  0
   -1.1583  -22.6770    0.0000 C   0  0
   -1.1622  -21.8477    0.0000 C   0  0
   -1.8776  -21.4422    0.0000 C   0  0
   -1.8812  -20.6171    0.0000 O   0  0
   -5.4350  -21.8536    0.0000 C   0  0
   -6.1509  -21.4413    0.0000 C   0  0
   -6.8602  -21.8486    0.0000 C   0  0
   -6.8647  -22.6699    0.0000 N   0  0
   -6.1495  -23.0821    0.0000 C   0  0
   -5.4326  -22.6732    0.0000 C   0  0
 13 14  2  0
 14  9  1  0
  3  7  1  6
 14 15  1  0
  1  8  1  0
 16 17  2  0
 17  8  1  0
  1  2  1  0
  8 18  2  0
  2  3  1  0
 18 19  1  0
  9 10  2  0
 19 20  2  0
 20 16  1  0
 12 16  1  0
  3  4  1  0
 20 21  1  0
 22 23  1  0
 10 11  1  0
  4  5  1  0
 11 12  2  0
  1  5  1  0
 12 13  1  0
  4  6  1  1
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 10 22  1  0
M  END

><pIC50 value against TTDC00088>
6.69897000433602

><pIC50 value against TTDC00166>
6.46852108295774

$$$$

  CDK    9/16/09,9:49

 26 28  0  0  0  0  0  0  0  0999 V2000
   21.0249  -24.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0298  -24.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8214  -25.1943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3059  -24.5193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8135  -23.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2196  -23.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8008  -22.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0444  -23.1245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4632  -23.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3548  -23.6304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5286  -23.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187  -22.9120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1138  -24.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2885  -24.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8738  -25.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2838  -25.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1129  -25.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5239  -25.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3487  -25.0490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8807  -23.6163    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.0547  -24.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4700  -25.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2951  -25.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7033  -24.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2863  -23.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7112  -25.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6  7  2  0  0  0  0 
 14 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 16  2  0  0  0  0 
  6  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  9  8  1  6  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 14 20  1  0  0  0  0 
  9 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 12  2  0  0  0  0 
  9 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 
  5  6  1  0  0  0  0 
 23 26  1  1  0  0  0 
M  END

><pIC50 value against TTDC00088>
7.42021640338319

><pIC50 value against TTDC00166>
6.35654732351381

$$$$

          11280715232D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    5.5500   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -2.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0542   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5292   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1167   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8417   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.4125    0.0000 C   0  0  3  0  0  0           0  0  0
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    3.4167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  1  2  0     0  0
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  5  2  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  8  2  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13 12  1  0     0  0
 14 11  1  0     0  0
 15 13  1  0     0  0
 16 13  1  0     0  0
 17 14  1  0     0  0
 18 16  1  0     0  0
 19 15  1  0     0  0
 20 18  1  0     0  0
  4  5  2  0     0  0
  9  7  1  0     0  0
 19 20  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.55284196865778

><pIC50 value against TTDC00166>
5.48148606012211

$$$$

  SciTegic06141115222D

 23 24  0  0  0  0            999 V2000
    5.1354   -3.3983    0.0000 C   0  0
    5.8919   -3.0600    0.0000 S   0  0
    6.4440   -3.6796    0.0000 C   0  0
    4.4151   -2.9868    0.0000 S   0  3
    7.2686   -3.5860    0.0000 N   0  0
    6.0385   -4.3927    0.0000 N   0  0
    3.6981   -4.2335    0.0000 C   0  0
    4.3146   -4.7921    0.0000 N   0  0
    3.1560   -5.4615    0.0000 C   0  0
    2.9851   -4.6485    0.0000 O   0  0
    7.7571   -4.2478    0.0000 C   0  0
    3.6983   -3.4035    0.0000 C   0  0
    5.2291   -4.2228    0.0000 C   0  0
    3.9708   -5.5510    0.0000 C   0  0
    2.5969   -6.0874    0.0000 C   0  0
    4.4137   -2.1531    0.0000 O   0  5
    8.5850   -4.1618    0.0000 O   0  0
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    7.9166   -5.6709    0.0000 C   0  0
    6.6002   -5.0951    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  1  1  0
  5  3  1  0
  6 13  1  0
  7 12  1  0
  8  7  2  0
  9 10  1  0
 10  7  1  0
 11  5  1  0
 12  4  1  0
 13  1  2  0
 14  8  1  0
 15  9  1  0
 16  4  1  0
 17 11  2  0
 18 11  1  0
 19 15  1  0
 20 15  1  0
 21 15  1  0
 22 18  1  0
 23 18  1  0
  6  3  2  0
  9 14  2  0
M  CHG  2   4   1  16  -1
M  END

><pIC50 value against TTDC00088>
6.85387196432176

><pIC50 value against TTDC00166>
6.85387196432176

$$$$

  CDK    9/16/09,9:56

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.2206  -22.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369  -22.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340  -21.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188  -20.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943  -22.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2771  -22.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8614  -21.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7904  -22.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893  -21.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729  -20.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834  -18.9942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023  -18.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976  -17.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129  -16.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382  -16.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464  -17.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294  -18.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  2  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  5  1  1  0  0  0  0 
 16 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 10  2  0  0  0  0 
  8 10  1  0  0  0  0 
 26 31  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.92081875395237

><pIC50 value against TTDC00166>
5.53760200210104

$$$$

  Mrv0541 04051115152D          

 28 32  0  0  0  0            999 V2000
    0.2999   -2.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1324   -1.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394   -0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5303   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152    0.0077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283   -0.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283    0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303    0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
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 15  2  1  0  0  0  0
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 14  4  1  0  0  0  0
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  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
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 10  9  1  0  0  0  0
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 13 14  2  0  0  0  0
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 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END

><pIC50 value against TTDC00088>
8.05060999335509

><pIC50 value against TTDC00166>
7.72124639904717

$$$$

  CDK    9/16/09,9:55

 34 37  0  0  0  0  0  0  0  0999 V2000
   -1.6664  -20.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931  -20.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970  -21.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744  -21.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495  -20.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480  -20.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752  -22.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235  -23.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207  -23.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013  -23.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5748  -25.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726  -25.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501  -25.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060  -24.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0748  -26.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349  -26.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169  -26.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569  -26.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990  -27.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
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 18 19  1  0  0  0  0 
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 19 20  2  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 23  1  0  0  0  0 
 11  7  1  0  0  0  0 
 23 24  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 10 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 11 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 27  1  0  0  0  0 
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 28 29  1  0  0  0  0 
 29 25  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  6  0  0  0 
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 30 31  1  0  0  0  0 
 13 15  1  0  0  0  0 
 30 32  1  0  0  0  0 
  7  8  2  0  0  0  0 
 32 33  1  0  0  0  0 
  2 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
8.39794000867204

><pIC50 value against TTDC00166>
6.92081875395237

$$$$

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

><pIC50 value against TTDC00088>
8.30102999566398

><pIC50 value against TTDC00166>
7.52287874528034

$$$$

  CDK    9/16/09,9:49

 26 28  0  0  0  0  0  0  0  0999 V2000
   13.4684  -24.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4733  -25.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2650  -25.6650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7494  -24.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2571  -24.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6632  -23.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2444  -22.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4879  -23.5952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9067  -24.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7983  -24.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9721  -24.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5621  -23.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5573  -24.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320  -24.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3173  -25.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7273  -26.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5564  -26.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9674  -25.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7922  -25.5196    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3241  -24.0870    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4983  -25.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9135  -25.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7387  -25.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1469  -25.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7299  -24.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1548  -26.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6  7  2  0  0  0  0 
 14 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 16  2  0  0  0  0 
  6  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  9  8  1  6  0  0  0 
 18 19  1  0  0  0  0 
  4  5  2  0  0  0  0 
 14 20  1  0  0  0  0 
  9 21  1  0  0  0  0 
  1 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 12  2  0  0  0  0 
  9 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 
  5  6  1  0  0  0  0 
 23 26  1  1  0  0  0 
M  END

><pIC50 value against TTDC00088>
7.72124639904717

><pIC50 value against TTDC00166>
7.34678748622466

$$$$

          02180811102D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -4.1223  -16.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1234  -17.3232    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4086  -17.7360    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4104  -16.0830    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6950  -16.4922    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6916  -17.3252    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9724  -17.7365    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2520  -17.3193    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2555  -16.4863    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9793  -16.0704    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9838  -15.2454    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5389  -17.7291    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5380  -18.5553    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1767  -18.9657    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8911  -18.5512    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8861  -17.7220    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1708  -17.3152    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6072  -18.9608    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5423  -16.0715    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4101  -18.5610    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.8368  -16.0835    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0781  -19.0483    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.8245  -19.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9995  -19.8348    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7433  -19.0506    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2958  -18.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7958  -19.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5980  -17.3050    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3083  -16.8875    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0155  -18.0166    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1814  -16.5929    0.0000 F   0  0  0  0  0  0           0  0  0
  5  4  2  0     0  0
 15 16  1  0     0  0
  4  1  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8 12  1  0     0  0
  5 10  1  0     0  0
 15 18  1  0     0  0
  6  7  1  0     0  0
  9 19  1  0     0  0
  7  8  1  0     0  0
  3 20  1  0     0  0
  8  9  2  0     0  0
  1 21  1  0     0  0
 20 22  1  0     0  0
  9 10  1  0     0  0
  5  6  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
  2  3  1  0     0  0
 22 26  2  0     0  0
 12 13  2  0     0  0
 22 27  2  0     0  0
  3  6  2  0     0  0
 16 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  1  2  2  0     0  0
 28 30  1  0     0  0
 14 15  2  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.76955107862173

><pIC50 value against TTDC00166>
7.20065945054642

$$$$

  CDK    9/16/09,9:45

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.2958   -9.8759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958  -10.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095  -11.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -9.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278   -9.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243  -10.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362  -11.1197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562  -10.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598   -9.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -9.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676  -11.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316  -11.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819  -11.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318  -10.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -9.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408   -9.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -9.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529  -10.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394  -11.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -9.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679   -8.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -8.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -8.6418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -9.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797   -9.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064   -8.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152  -12.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087  -13.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182  -13.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359  -13.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443  -12.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
  3  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5  4  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
 20 21  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5  6  2  0  0  0  0 
  8 11  2  0  0  0  0 
 20 25  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 17 20  1  0  0  0  0 
  7 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
 12 27  1  0  0  0  0 
  1  2  1  0  0  0  0 
  2 13  1  0  0  0  0 
  1  4  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  2  0  0  0  0 
 12 31  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
7.82390874094432

><pIC50 value against TTDC00166>
7.10237290870956

$$$$

  CDK    9/16/09,9:45

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

><pIC50 value against TTDC00088>
7.43179827593301

><pIC50 value against TTDC00166>
5.69897000433602

$$$$

          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
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  2 15  1  0     0  0
 15 16  1  0     0  0
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 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
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 11 21  1  0     0  0
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 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
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 18 29  1  0     0  0
 12 14  1  0     0  0
 28 30  1  0     0  0
  5  7  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.28895239613297

><pIC50 value against TTDC00166>
5.89997426989214

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDC00088>
6.80687540164554

><pIC50 value against TTDC00166>
5.40616033891873

$$$$

  SciTegic10121214142D

 26 27  0  0  0  0            999 V2000
    6.9836    0.9494    0.0000 C   0  0
    6.9885    0.1185    0.0000 C   0  0
    7.7804   -0.1337    0.0000 N   0  0
    8.2650    0.5415    0.0000 N   0  0
    7.7725    1.2108    0.0000 C   0  0
    8.1787    1.9291    0.0000 C   0  0
    7.7598    2.6397    0.0000 O   0  0
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    9.4224    1.2257    0.0000 C   0  0  1  0  0  0
    6.3135    1.4304    0.0000 N   0  0
    5.4871    1.4332    0.0000 C   0  0
    5.0771    2.1491    0.0000 O   0  0
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    4.2468    0.7276    0.0000 C   0  0
    3.8320    0.0154    0.0000 C   0  0
    4.2421   -0.7015    0.0000 C   0  0
    5.0714   -0.7016    0.0000 C   0  0
    5.4824    0.0112    0.0000 C   0  0
    6.3074    0.0117    0.0000 F   0  0
    3.8388    1.4446    0.0000 F   0  0
    9.0139    0.5122    0.0000 C   0  0
    9.4292   -0.1964    0.0000 C   0  0
   10.2545   -0.1933    0.0000 C   0  0
   10.6628    0.5247    0.0000 N   0  0
   10.2457    1.2395    0.0000 C   0  0
   11.8572    2.0812    0.0000 Cl  0  0
  5  6  1  0
 11 13  1  0
 13 14  2  0
  6  7  2  0
 14 15  1  0
  2  3  1  0
 15 16  2  0
  6  8  1  0
 16 17  1  0
  3  4  1  0
 17 18  2  0
 18 13  1  0
  9  8  1  6
 18 19  1  0
  4  5  2  0
 14 20  1  0
  9 21  1  0
  1 10  1  0
  5  1  1  0
 10 11  1  0
  1  2  2  0
 11 12  2  0
  9 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END

><pIC50 value against TTDC00088>
7.35654732351381

><pIC50 value against TTDC00166>
7.42021640338319

$$$$

  SciTegic05311213042D

 27 30  0  0  0  0            999 V2000
    1.5250   -2.3417    0.0000 C   0  0
    3.6042    1.7458    0.0000 S   0  0
    0.7417   -2.6042    0.0000 C   0  0
    2.0042   -3.0167    0.0000 C   0  0
    1.5250   -3.6792    0.0000 N   0  0
    0.7417   -3.4292    0.0000 C   0  0
    1.7792   -1.5625    0.0000 C   0  0
    0.0250   -2.1917    0.0000 C   0  0
   -1.2958   -2.0542    0.0000 N   0  0
    3.3542    0.9583    0.0000 C   0  0
   -0.1500   -1.3917    0.0000 S   0  0
    3.8167    2.5458    0.0000 N   0  0
   -0.9708   -1.3042    0.0000 C   0  0
   -0.6875   -2.6042    0.0000 C   0  0
    4.4042    1.5333    0.0000 O   0  0
    2.8042    1.9583    0.0000 O   0  0
    2.5875   -1.3917    0.0000 N   0  0
    2.8375   -3.0167    0.0000 O   0  0
    0.0250   -3.8417    0.0000 C   0  0
   -0.6875   -3.4292    0.0000 C   0  0
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    4.6167    2.7583    0.0000 C   0  0
    3.2292    3.1250    0.0000 C   0  0
  2 10  1  0
  3  1  1  0
  4  1  1  0
  5  4  1  0
  6  3  2  0
  7  1  2  0
  8  3  1  0
  9 14  1  0
 10 22  2  0
 11  8  1  0
 12  2  1  0
 13 11  1  0
 14  8  2  0
 15  2  2  0
 16  2  2  0
 17  7  1  0
 18  4  2  0
 19  6  1  0
 20 14  1  0
 21 24  2  0
 22 25  1  0
 23 17  1  0
 24 23  1  0
 25 23  2  0
 26 12  1  0
 27 12  1  0
  5  6  1  0
 19 20  2  0
  9 13  2  0
 10 21  1  0
M  END

><pIC50 value against TTDC00088>
8.33724216831843

><pIC50 value against TTDC00166>
7.30102999566398

$$$$

  CDK    9/16/09,9:55

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.4361    2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4349    1.7893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497    1.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8662    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    2.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1479    3.0295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    3.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071    2.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2927    3.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788    2.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    1.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    1.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1546    0.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870    0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7418   -0.7180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668   -0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8218    0.0664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6065    0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2195   -0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7782    1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    1.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496    1.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -0.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -1.0916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769   -0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    0.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  1  0  0  0  0 
  3 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 25 30  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
  1  7  1  0  0  0  0 
 28 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
8.04575749056067

><pIC50 value against TTDC00166>
7.14874165128093

$$$$

          11280714582D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    3.7375   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -4.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7375   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -4.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -3.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3042   -3.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3042   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -2.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5875   -4.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7750   -5.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3042   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -4.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1625   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042    0.6583    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 13  1  0     0  0
 15 11  1  0     0  0
 16 19  1  0     0  0
 17 12  1  0     0  0
 18 12  1  0     0  0
 19 15  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 15  1  0     0  0
 23 22  1  0     0  0
 24 21  2  0     0  0
 25 20  1  0     0  0
 26 24  1  0     0  0
  6  8  2  0     0  0
  9  5  2  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.30102999566398

><pIC50 value against TTDC00166>
6.69897000433602

$$$$

  CDK    9/16/09,9:56

 32 36  0  0  0  0  0  0  0  0999 V2000
   10.4497  -14.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1662  -14.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1633  -13.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4479  -13.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7349  -14.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7316  -13.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466  -13.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647  -13.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9520  -14.5685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6387  -13.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510  -13.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674  -13.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708  -14.3286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1565  -14.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5583  -12.5250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1394  -11.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145  -11.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8762  -13.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5922  -13.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927  -14.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047  -14.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0200  -14.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0189  -13.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3024  -13.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5455  -11.0961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266  -10.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5324   -9.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1142   -8.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2883   -8.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825   -9.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3030  -10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573   -9.6610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 11 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  2  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  5  1  1  0  0  0  0 
 16 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  2  0  0  0  0 
 14 10  2  0  0  0  0 
 29 30  1  0  0  0  0 
  8 10  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
 27 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.63827216398241

><pIC50 value against TTDC00166>
5.95860731484178

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDC00088>
7.4089353929735

><pIC50 value against TTDC00166>
7.45593195564972

$$$$

  SciTegic11161115462D

 26 29  0  0  0  0            999 V2000
    4.7038  -16.4710    0.0000 N   0  0
    5.3645  -16.9661    0.0000 C   0  0
    5.0933  -17.7463    0.0000 C   0  0  1  0  0  0
    4.2708  -17.7348    0.0000 C   0  0  2  0  0  0
    4.0288  -16.9455    0.0000 C   0  0
    3.7767  -18.3897    0.0000 O   0  0
    5.5654  -18.4180    0.0000 O   0  0
    4.7163  -15.6501    0.0000 C   0  0
    1.8603  -13.1771    0.0000 N   0  0
    1.8591  -14.0047    0.0000 C   0  0
    2.5746  -14.4155    0.0000 C   0  0
    3.2917  -14.0042    0.0000 C   0  0
    3.2889  -13.1735    0.0000 N   0  0
    2.5728  -12.7622    0.0000 C   0  0
    2.5704  -11.9371    0.0000 N   0  0
    3.9998  -14.4128    0.0000 C   0  0
    3.9998  -15.2390    0.0000 C   0  0
    5.4302  -15.2366    0.0000 C   0  0
    5.4262  -14.4073    0.0000 C   0  0
    4.7107  -14.0017    0.0000 C   0  0
    4.7072  -13.1766    0.0000 O   0  0
    1.1483  -14.4178    0.0000 C   0  0
    0.3628  -14.1879    0.0000 C   0  0
   -0.1023  -14.8663    0.0000 C   0  0
    0.3992  -15.5185    0.0000 C   0  0
    1.1744  -15.2428    0.0000 C   0  0
  4  6  1  1
 13 14  2  0
 14  9  1  0
  3  7  1  6
 14 15  1  0
  1  8  1  0
 16 17  2  0
 17  8  1  0
  1  2  1  0
  8 18  2  0
  2  3  1  0
 18 19  1  0
  9 10  2  0
 19 20  2  0
 20 16  1  0
 12 16  1  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 10 22  1  0
 22 23  1  0
  4  5  1  0
 11 12  2  0
  1  5  1  0
 12 13  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
M  END

><pIC50 value against TTDC00088>
7.3767507096021

><pIC50 value against TTDC00166>
7.63827216398241

$$$$

          11280715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.48545224733971

><pIC50 value against TTDC00166>
6.74232142513082

$$$$

  SciTegic          2D

 25 27  0  0  0  0            999 V2000
    4.7812    1.9354    0.0000 C   0  0
    4.0668    2.3479    0.0000 N   0  0
    4.0668    3.1729    0.0000 C   0  0
    3.3523    1.9354    0.0000 C   0  0
    3.3523    1.1104    0.0000 C   0  0
    2.6378    0.6979    0.0000 C   0  0
    1.9233    1.1104    0.0000 C   0  0
    1.1387    0.8555    0.0000 N   0  0
    0.6538    1.5229    0.0000 C   0  0
   -0.1712    1.5229    0.0000 O   0  0
    1.1387    2.1904    0.0000 C   0  0
    0.8838    2.9750    0.0000 C   0  0
    0.0768    3.1465    0.0000 N   0  0
   -0.1781    3.9312    0.0000 C   0  0
   -0.9851    4.1027    0.0000 C   0  0
   -1.2400    4.8873    0.0000 C   0  0
   -0.6880    5.5004    0.0000 C   0  0
    0.1190    5.3289    0.0000 C   0  0
    0.3739    4.5442    0.0000 C   0  0
   -0.9429    6.2850    0.0000 S   0  0
   -1.1979    7.0696    0.0000 N   0  0
   -0.1583    6.5400    0.0000 O   0  0
   -1.7276    6.0301    0.0000 O   0  0
    1.9233    1.9354    0.0000 C   0  0
    2.6378    2.3479    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
 11 24  1  0
  7 24  1  0
 24 25  2  0
  4 25  1  0
M  END

><pIC50 value against TTDC00088>
6.50863830616573

><pIC50 value against TTDC00166>
5.55284196865778

$$$$

  CDK    9/16/09,9:55

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.9586  -19.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319  -20.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9280  -21.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7506  -21.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1755  -20.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7770  -19.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498  -22.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8015  -22.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4043  -23.3334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263  -22.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9696  -22.1242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8737  -23.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5330  -21.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3366  -21.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2929  -20.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070  -20.5468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797  -21.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565  -21.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293  -21.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268  -22.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560  -22.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794  -21.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004  -23.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756  -23.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989  -24.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502  -24.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524  -25.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749  -25.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2190  -24.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502  -26.2210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081  -26.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294  -27.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272  -26.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  2  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  2  0  0  0  0 
 22 17  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 23  1  0  0  0  0 
 11  7  1  0  0  0  0 
 23 24  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 10 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 11 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 25  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  6  0  0  0 
  4  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 32 31  1  0  0  0  0 
 33 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 13 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
9

><pIC50 value against TTDC00166>
7

$$$$

  SciTegic11161115462D

 21 23  0  0  0  0            999 V2000
   -2.8462   -9.0099    0.0000 N   0  0
   -2.1856   -9.5049    0.0000 C   0  0
   -2.4568  -10.2849    0.0000 C   0  0  1  0  0  0
   -3.2791  -10.2735    0.0000 C   0  0  2  0  0  0
   -3.5211   -9.4842    0.0000 C   0  0
   -3.7731  -10.9282    0.0000 O   0  0
   -1.9848  -10.9565    0.0000 O   0  0
   -2.8337   -8.1892    0.0000 C   0  0
   -5.6891   -5.7167    0.0000 N   0  0
   -5.6903   -6.5440    0.0000 C   0  0
   -4.9750   -6.9548    0.0000 C   0  0
   -4.2580   -6.5436    0.0000 C   0  0
   -4.2608   -5.7131    0.0000 N   0  0
   -4.9767   -5.3019    0.0000 C   0  0
   -4.9791   -4.4769    0.0000 N   0  0
   -3.5500   -6.9521    0.0000 C   0  0
   -3.5500   -7.7782    0.0000 C   0  0
   -2.1199   -7.7758    0.0000 C   0  0
   -2.1239   -6.9465    0.0000 C   0  0
   -2.8392   -6.5411    0.0000 C   0  0
   -2.8428   -5.7161    0.0000 O   0  0
 10 11  1  0
  4  5  1  0
 11 12  2  0
  1  5  1  0
 12 13  1  0
  4  6  1  1
 13 14  2  0
 14  9  1  0
  3  7  1  6
 14 15  1  0
  1  8  1  0
 16 17  2  0
 17  8  1  0
  1  2  1  0
  8 18  2  0
  2  3  1  0
 18 19  1  0
  9 10  2  0
 19 20  2  0
 20 16  1  0
 12 16  1  0
  3  4  1  0
 20 21  1  0
M  END

><pIC50 value against TTDC00088>
7.67778070526608

><pIC50 value against TTDC00166>
7.82390874094432

$$$$

          08180812492D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    3.9346  -24.4130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9534  -25.2402    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6780  -25.6357    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6363  -23.9832    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3614  -24.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3817  -25.2058    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1781  -25.4432    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6501  -24.7591    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1452  -24.0990    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4741  -24.7361    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3809  -23.3084    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1835  -23.1172    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4191  -22.3266    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2249  -22.1365    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4608  -21.3510    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8938  -20.7533    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0877  -20.9476    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8555  -21.7306    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1278  -19.9622    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3771  -19.1720    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3388  -19.7211    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9157  -20.2069    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2103  -24.0181    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4917  -23.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8069  -24.7377    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6176  -23.3006    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  1 23  1  0     0  0
  9 11  2  0     0  0
 23 24  1  0     0  0
 23 25  2  0     0  0
 11 12  1  0     0  0
 23 26  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.36653154442041

><pIC50 value against TTDC00166>
6.76955107862173

$$$$

          05270816392D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.52287874528034

><pIC50 value against TTDC00166>
7.22184874961636

$$$$

          11280715082D 1   1.00000     0.00000     0

 24 26  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
    2.8500   -0.6667    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
    2.1292   -0.2542    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
   -0.7208   -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
    0.7042    0.5625    0.0000 O   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
   -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
   -1.4375   -1.4917    0.0000 C   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
    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  5  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7 11  2  0     0  0
  8  9  1  0     0  0
  9  1  2  0     0  0
 10  6  2  0     0  0
 11  3  1  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14  2  2  0     0  0
 15  5  1  0     0  0
 16 12  1  0     0  0
 17 13  1  0     0  0
 18 19  1  0     0  0
 19 13  2  0     0  0
 20 12  1  0     0  0
 21 15  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
  6  3  1  0     0  0
  7 10  1  0     0  0
 18 20  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.19382002601611

><pIC50 value against TTDC00166>
7.49485002168009

$$$$

          03140815502D 1   1.00000     0.00000     0

 26 30  0     0  0            999 V2000
    5.9566   -4.0786    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2194   -4.8622    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5084   -3.4600    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3169   -3.6244    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7218   -2.9060    0.0000 S   0  0  0  0  0  0           0  0  0
    7.1677   -2.3002    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4163   -2.6401    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5763   -4.4048    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0272   -5.0271    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4455   -5.7445    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2572   -5.5671    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3380   -4.7401    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0502   -4.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8751   -6.1122    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7679   -4.7305    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4802   -4.3111    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1937   -4.7222    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1776   -3.0724    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4688   -3.4892    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9003   -3.4777    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9060   -4.2993    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6893   -4.5465    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1652   -3.8778    0.0000 S   0  0  3  0  0  0           0  0  0
   12.6801   -3.2198    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5722   -4.5724    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5722   -3.1630    0.0000 O   0  0  0  0  0  0           0  0  0
 12  8  1  0     0  0
  8  4  2  0     0  0
 12 13  2  0     0  0
  4  5  1  0     0  0
 11 14  2  0     0  0
  5  6  1  0     0  0
 13 15  1  0     0  0
  6  7  2  0     0  0
 15 16  1  0     0  0
  7  3  1  0     0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  8  9  1  0     0  0
 20 18  1  0     0  0
  3  4  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
  3  1  2  0     0  0
  1  2  1  0     0  0
  2  9  2  0     0  0
  9 10  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
 10 11  1  0     0  0
 23 25  2  0     0  0
 11 12  1  0     0  0
 23 26  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.85387196432176

><pIC50 value against TTDC00166>
7.50863830616573

$$$$

  Mrv0541 04051115152D          

 23 26  0  0  0  0            999 V2000
   12.9693    2.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7762    2.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3283    3.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0733    3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2887    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2887    5.0295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0733    5.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5582    4.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3832    4.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8682    5.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6528    5.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3673    5.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0817    5.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0817    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3673    3.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6528    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8682    3.9495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0312    1.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8381    1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0931    0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7341    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4791    1.1541    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 18  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  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 11 10  1  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
 15 16  1  0  0  0  0
 16 17  1  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
7.2839966563652

><pIC50 value against TTDC00166>
6.63827216398241

$$$$

          11280714462D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    1.0042   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -0.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167   -1.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0042   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7042    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875    0.9958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    1.4250    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1375    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417    2.2583    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  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9  5  2  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14 10  1  0     0  0
 15 13  2  0     0  0
 16 13  1  0     0  0
 17 14  1  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
 21 18  1  0     0  0
 22 17  1  0     0  0
 23 20  1  0     0  0
 24 21  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
 23 19  2  0     0  0
 24 22  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.18045606445813

><pIC50 value against TTDC00166>
6.22184874961636

$$$$

          11280715172D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    2.9292    2.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417    0.8083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9292    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667    2.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2167    0.8083    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6542    3.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792    2.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792    0.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2167   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    3.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -2.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2250    3.2833    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4917   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125    3.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    3.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  5  2  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 17  2  0     0  0
 15 12  1  0     0  0
 16 12  2  0     0  0
 17 16  1  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21 19  1  0     0  0
 22 20  1  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 26 25  1  0     0  0
  6  2  1  0     0  0
 14 18  1  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.65757731917779

><pIC50 value against TTDC00166>
6.63827216398241

$$$$

  SciTegic05311213042D

 27 29  0  0  0  0            999 V2000
    2.2156   -6.0012    0.0000 C   0  0
    4.2771   -1.8991    0.0000 S   0  0
    2.7112   -6.6634    0.0000 C   0  0
    2.2281   -7.3381    0.0000 N   0  0
    2.4655   -5.2141    0.0000 C   0  0
    1.4368   -6.2636    0.0000 C   0  0
    1.4410   -7.0882    0.0000 C   0  0
    4.0272   -2.6862    0.0000 C   0  0
    3.4733   -1.6784    0.0000 O   0  0
    5.0642   -2.1115    0.0000 O   0  0
    4.5353   -1.1162    0.0000 N   0  0
    3.2734   -5.0392    0.0000 N   0  0
    3.5358   -6.6634    0.0000 O   0  0
    4.5769   -3.2984    0.0000 C   0  0
    3.2151   -2.8653    0.0000 C   0  0
    5.3391   -0.9495    0.0000 C   0  0
    3.5275   -4.2521    0.0000 C   0  0
    6.6967   -1.3910    0.0000 N   0  0
    4.3271   -4.0772    0.0000 C   0  0
    2.9652   -3.6524    0.0000 C   0  0
    0.7163   -5.8471    0.0000 C   0  0
    0.7163   -7.5005    0.0000 C   0  0
    5.8888   -1.5659    0.0000 C   0  0
    7.2464   -2.0115    0.0000 C   0  0
    6.9508   -0.6122    0.0000 C   0  0
    0.0042   -6.2636    0.0000 C   0  0
    0.0042   -7.0882    0.0000 C   0  0
  2  8  1  0
  3  1  1  0
  4  3  1  0
  5  1  2  0
  6  1  1  0
  7  6  2  0
  8 15  2  0
  9  2  2  0
 10  2  2  0
 11  2  1  0
 12  5  1  0
 13  3  2  0
 14 19  2  0
 15 20  1  0
 16 11  1  0
 17 12  1  0
 18 23  1  0
 19 17  1  0
 20 17  2  0
 21  6  1  0
 22  7  1  0
 23 16  1  0
 24 18  1  0
 25 18  1  0
 26 21  2  0
 27 26  1  0
  7  4  1  0
 27 22  2  0
 14  8  1  0
M  END

><pIC50 value against TTDC00088>
6

><pIC50 value against TTDC00166>
5.25963731050576

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.69250396208679

><pIC50 value against TTDC00166>
6.40011692792631

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDC00088>
6.36451625318509

><pIC50 value against TTDC00166>
5.72262002533275

$$$$

          11280715242D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    5.5500   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -2.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0542   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5292   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5542   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1167   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -1.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3875   -7.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  5  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  8  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13 11  1  0     0  0
 14 17  1  0     0  0
 15 12  2  0     0  0
 16 12  1  0     0  0
 17 16  2  0     0  0
 18 15  1  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21 19  1  0     0  0
 22 20  1  0     0  0
 23 20  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
  9  7  1  0     0  0
  6  2  2  0     0  0
 18 14  2  0     0  0
 26 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.18708664335714

><pIC50 value against TTDC00166>
6.10237290870956

$$$$

  SciTegic12201110432D

 31 35  0  0  0  0            999 V2000
    0.0665    4.5057    0.0000 F   0  0
   -0.1884    3.7211    0.0000 C   0  0
    0.3636    3.1080    0.0000 C   0  0
    0.1087    2.3234    0.0000 C   0  0
   -0.6983    2.1518    0.0000 C   0  0
   -1.2503    2.7649    0.0000 C   0  0
   -0.9954    3.5496    0.0000 C   0  0
   -0.9532    1.3672    0.0000 C   0  0
   -1.7602    1.1957    0.0000 O   0  0
   -0.4012    0.7541    0.0000 N   0  0
   -0.6561   -0.0305    0.0000 C   0  0
   -1.4407   -0.2854    0.0000 C   0  0
   -1.4407   -1.1104    0.0000 N   0  0
   -0.6561   -1.3654    0.0000 N   0  0
   -0.1712   -0.6979    0.0000 C   0  0
    0.6538   -0.6979    0.0000 C   0  0
    1.1387   -0.0305    0.0000 N   0  0
    1.9233   -0.2854    0.0000 C   0  0
    2.6378    0.1271    0.0000 C   0  0
    3.3523   -0.2854    0.0000 C   0  0
    3.3523   -1.1104    0.0000 C   0  0
    4.0668   -1.5229    0.0000 C   0  0
    4.0668   -2.3479    0.0000 N   0  0
    4.7812   -2.7604    0.0000 C   0  0
    4.7812   -3.5854    0.0000 C   0  0
    4.0668   -3.9979    0.0000 O   0  0
    3.3523   -3.5854    0.0000 C   0  0
    3.3523   -2.7604    0.0000 C   0  0
    2.6378   -1.5229    0.0000 C   0  0
    1.9233   -1.1104    0.0000 C   0  0
    1.1387   -1.3654    0.0000 N   0  0
  2  1  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  8  1  0
  6  7  2  0
  8 10  1  0
  8  9  2  0
 11 10  1  0
 11 15  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 15 14  2  0
 15 16  1  0
 16 17  2  0
 16 31  1  0
 18 17  1  0
 18 19  2  0
 18 30  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 29  1  0
 22 23  1  0
 28 23  1  0
 24 23  1  0
 24 25  1  0
 25 26  1  0
 27 26  1  0
 27 28  1  0
 29 30  2  0
 30 31  1  0
M  END

><pIC50 value against TTDC00088>
6.27572413039921

><pIC50 value against TTDC00166>
5.82390874094432

$$$$

          11280715462D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
5.81304366453459

><pIC50 value against TTDC00166>
5.38520820804358

$$$$

  Mrv0541 04051115152D          

 26 28  0  0  0  0            999 V2000
   16.6269    7.5432    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6269    6.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3413    6.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3413    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6269    5.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6269    4.2432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9124    3.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    4.2432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9124    3.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5798    2.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3249    1.7361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4999    1.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2450    2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4603    2.7757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8472    2.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0188    1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0626    2.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4495    1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6211    1.1196    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6649    2.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4934    2.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1065    3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8911    3.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5042    3.8376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9124    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9124    6.3057    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
  2 26  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 25  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 13  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  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
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  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 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
8.52287874528034

><pIC50 value against TTDC00166>
8

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDC00088>
5.77936898055191

><pIC50 value against TTDC00166>
5.08312512146132

$$$$

          11280715242D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    4.0917   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5917   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0667   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -6.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1000    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9417   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    0.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9542    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  5  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  8  2  0     0  0
 10 13  3  0     0  0
 11  3  1  0     0  0
 12  6  1  0     0  0
 13 21  1  0     0  0
 14 11  1  0     0  0
 15 12  1  0     0  0
 16 19  1  0     0  0
 17 14  2  0     0  0
 18 14  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21 16  1  0     0  0
 22 15  1  0     0  0
 23 22  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
  9  7  1  0     0  0
  6  2  2  0     0  0
 20 16  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.52287874528034

><pIC50 value against TTDC00166>
6.52287874528034

$$$$

  SciTegic          2D

 23 25  0  0  0  0            999 V2000
   -2.8579    1.6500    0.0000 N   0  0
   -2.1434    1.2375    0.0000 S   0  0
   -2.5559    0.5230    0.0000 O   0  0
   -1.7309    1.9520    0.0000 O   0  0
   -1.4289    0.8250    0.0000 C   0  0
   -0.7145    1.2375    0.0000 C   0  0
    0.0000    0.8250    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.7145   -0.4125    0.0000 N   0  0
    0.7145   -1.2375    0.0000 C   0  0
    1.3819   -1.7224    0.0000 C   0  0
    1.1270   -2.5070    0.0000 C   0  0
    0.3020   -2.5070    0.0000 N   0  0
    0.0470   -1.7224    0.0000 N   0  0
    1.6119   -3.1745    0.0000 C   0  0
    2.4324   -3.0882    0.0000 C   0  0
    2.9173   -3.7557    0.0000 C   0  0
    2.5817   -4.5094    0.0000 C   0  0
    1.7613   -4.5956    0.0000 C   0  0
    1.4257   -5.3493    0.0000 O   0  0
    1.2763   -3.9282    0.0000 C   0  0
   -0.7145   -0.4125    0.0000 C   0  0
   -1.4289    0.0000    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
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 15 21  1  0
  8 22  1  0
 22 23  2  0
  5 23  1  0
M  END

><pIC50 value against TTDC00088>
8.04095860767891

><pIC50 value against TTDC00166>
6.40011692792631

$$$$

  Mrv0541 04051115152D          

 18 20  0  0  0  0            999 V2000
    0.6216    0.9836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    2.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074    1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074    0.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929   -0.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -0.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920    0.7287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769    1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920    2.0635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    2.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361   -1.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361   -2.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -3.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929   -2.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929   -1.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
 13  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  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
 17 18  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
5.92081875395237

><pIC50 value against TTDC00166>
5.30102999566398

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
8.39794000867204

><pIC50 value against TTDC00166>
7.52287874528034

$$$$

          11280714572D 1   1.00000     0.00000     0

 17 19  0     0  0            999 V2000
    0.6917   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -1.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6917   -4.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6500   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -1.0375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8083   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -0.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5208   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -3.6500    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  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  2  1  0     0  0
  9 13  2  0     0  0
 10  2  2  0     0  0
 11  7  1  0     0  0
 12  4  2  0     0  0
 13 12  1  0     0  0
 14 10  1  0     0  0
 15 17  2  0     0  0
 16  8  2  0     0  0
 17 10  1  0     0  0
  6  8  1  0     0  0
 16 15  1  0     0  0
  9  7  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.50863830616573

><pIC50 value against TTDC00166>
5.60205999132796

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDC00088>
7.79588001734407

><pIC50 value against TTDC00166>
6.85698519974591

$$$$

  Mrv0541 04051115152D          

 28 31  0  0  0  0            999 V2000
    0.3011    0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -3.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133   -3.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133   -4.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -4.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423   -4.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423   -3.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156    3.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156    0.6840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156    1.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    3.5715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011   -0.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133   -0.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133   -1.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -0.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -0.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124    0.5264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    0.6840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    3.1590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    2.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321    3.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  2  0  0  0  0
  1 23  1  0  0  0  0
  2 20  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  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 13  1  0  0  0  0
 11 26  1  0  0  0  0
 14 12  1  0  0  0  0
 13 14  2  0  0  0  0
 24 14  1  0  0  0  0
 15 26  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 27 26  2  0  0  0  0
 28 26  2  0  0  0  0
M  END

><pIC50 value against TTDC00088>
6.67778070526608

><pIC50 value against TTDC00166>
6.61978875828839

$$$$

  SciTegic01161211222D

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

><pIC50 value against TTDC00088>
7.39794000867204

><pIC50 value against TTDC00166>
6.56863623584101

$$$$

  SciTegic01161211222D

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

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00166>
6.82390874094432

$$$$

          02180811102D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -4.0826   -4.2186    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0837   -5.0455    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3693   -5.4581    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3711   -3.8060    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6561   -4.2150    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6527   -5.0475    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9339   -5.4586    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2139   -5.0416    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2174   -4.2091    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9408   -3.7934    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9453   -2.9688    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5011   -5.4512    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5002   -6.2770    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2141   -6.6872    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9281   -6.2729    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9231   -5.4441    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2082   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6438   -6.6823    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5045   -3.7945    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3708   -6.2827    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.7968   -3.8065    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0385   -6.7697    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.7850   -7.5543    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9604   -7.5558    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7044   -6.7720    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2561   -5.9677    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7558   -7.1754    0.0000 O   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 14 15  2  0     0  0
  5  4  2  0     0  0
 15 16  1  0     0  0
  4  1  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8 12  1  0     0  0
  5 10  1  0     0  0
 15 18  1  0     0  0
  6  7  1  0     0  0
  9 19  1  0     0  0
  7  8  1  0     0  0
  3 20  1  0     0  0
  8  9  2  0     0  0
  1 21  1  0     0  0
 20 22  1  0     0  0
  9 10  1  0     0  0
  5  6  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
  2  3  1  0     0  0
 22 26  2  0     0  0
 12 13  2  0     0  0
 22 27  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.60205999132796

><pIC50 value against TTDC00166>
6.34678748622466

$$$$

  SciTegic          2D

 23 25  0  0  0  0            999 V2000
    1.4358   -2.7631    0.0000 C   0  0
    0.8838   -2.1500    0.0000 C   0  0
    0.0768   -2.3215    0.0000 N   0  0
   -0.1781   -3.1062    0.0000 C   0  0
    0.3739   -3.7192    0.0000 C   0  0
    0.1190   -4.5039    0.0000 C   0  0
   -0.6880   -4.6754    0.0000 C   0  0
   -1.2400   -4.0623    0.0000 C   0  0
   -0.9851   -3.2777    0.0000 C   0  0
   -0.9429   -5.4600    0.0000 S   0  0
   -1.1979   -6.2446    0.0000 N   0  0
   -0.1583   -5.7150    0.0000 O   0  0
   -1.7276   -5.2051    0.0000 O   0  0
    1.1387   -1.3654    0.0000 C   0  0
    0.6538   -0.6979    0.0000 C   0  0
   -0.1712   -0.6979    0.0000 O   0  0
    1.1387   -0.0305    0.0000 N   0  0
    1.9233   -0.2854    0.0000 C   0  0
    2.6378    0.1271    0.0000 C   0  0
    3.3523   -0.2854    0.0000 C   0  0
    3.3523   -1.1104    0.0000 C   0  0
    2.6378   -1.5229    0.0000 C   0  0
    1.9233   -1.1104    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  4  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
  2 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 14 23  1  0
 18 23  1  0
M  END

><pIC50 value against TTDC00088>
6.44369749923271

><pIC50 value against TTDC00166>
5.63827216398241

$$$$

  SciTegic11161115462D

 24 26  0  0  0  0            999 V2000
   14.3441   -8.9246    0.0000 N   0  0
   15.0049   -9.4197    0.0000 C   0  0
   14.7336  -10.1999    0.0000 C   0  0  1  0  0  0
   13.9111  -10.1884    0.0000 C   0  0  2  0  0  0
   13.6691   -9.3990    0.0000 C   0  0
   13.4170  -10.8433    0.0000 O   0  0
   15.2057  -10.8716    0.0000 O   0  0
   14.3566   -8.1037    0.0000 C   0  0
   11.5006   -5.6307    0.0000 N   0  0
   11.4994   -6.4582    0.0000 C   0  0
   12.2149   -6.8691    0.0000 C   0  0
   12.9320   -6.4578    0.0000 C   0  0
   12.9292   -5.6272    0.0000 N   0  0
   12.2131   -5.2159    0.0000 C   0  0
   12.2107   -4.3907    0.0000 N   0  0
   13.6401   -6.8664    0.0000 C   0  0
   13.6401   -7.6927    0.0000 C   0  0
   15.0705   -7.6903    0.0000 C   0  0
   15.0666   -6.8608    0.0000 C   0  0
   14.3511   -6.4553    0.0000 C   0  0
   14.3475   -5.6301    0.0000 O   0  0
   10.7887   -6.8691    0.0000 C   0  0
   10.0775   -6.4589    0.0000 C   0  0
   10.7891   -7.6901    0.0000 C   0  0
  1  5  1  0
 12 13  1  0
  4  6  1  1
 13 14  2  0
 14  9  1  0
  3  7  1  6
 14 15  1  0
  1  8  1  0
 16 17  2  0
 17  8  1  0
  1  2  1  0
  8 18  2  0
  2  3  1  0
 18 19  1  0
  9 10  2  0
 19 20  2  0
 20 16  1  0
 12 16  1  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 10 22  1  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 22 24  1  0
M  END

><pIC50 value against TTDC00088>
7.16749108729376

><pIC50 value against TTDC00166>
7.0268721464003

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDC00088>
7.39794000867204

><pIC50 value against TTDC00166>
7.14874165128093

$$$$

          11280714462D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    1.0042   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -0.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167   -1.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0042   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7042    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875    0.9958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    1.4250    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1375    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500   -1.0750    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  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9  5  2  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14 10  1  0     0  0
 15 13  2  0     0  0
 16 13  1  0     0  0
 17 14  1  0     0  0
 18 14  1  0     0  0
 19 17  1  0     0  0
 20 19  1  0     0  0
 21 15  1  0     0  0
 22 16  2  0     0  0
 23 22  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
 23 21  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.2839966563652

><pIC50 value against TTDC00166>
6.50863830616573

$$$$

          11280715462D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
9.52287874528034

><pIC50 value against TTDC00166>
8.52287874528034

$$$$

  SciTegic01161211252D

 23 25  0  0  0  0            999 V2000
   15.6902  -10.1958    0.0000 C   0  0
   15.6891  -11.0232    0.0000 C   0  0
   16.4039  -11.4360    0.0000 C   0  0
   16.4021   -9.7830    0.0000 C   0  0
   17.1175  -10.1922    0.0000 C   0  0
   17.1177  -11.0232    0.0000 C   0  0
   17.9082  -11.2798    0.0000 N   0  0
   18.3965  -10.6073    0.0000 N   0  0
   17.9078   -9.9352    0.0000 C   0  0
   18.1624   -9.1492    0.0000 N   0  0
   18.8804   -8.7428    0.0000 C   0  0
   19.5913   -9.1614    0.0000 C   0  0
   18.8874   -7.9178    0.0000 O   0  0
   20.3093   -8.7550    0.0000 C   0  0
   21.0202   -9.1735    0.0000 C   0  0
   14.9762  -11.4354    0.0000 Cl  0  0
   14.9778   -9.7836    0.0000 C   0  0
   14.9789   -8.9575    0.0000 C   0  0
   14.2652   -8.5453    0.0000 C   0  0
   13.5498   -8.9580    0.0000 C   0  0
   13.5527   -9.7873    0.0000 C   0  0
   14.2670  -10.1958    0.0000 C   0  0
   16.4041  -12.2610    0.0000 F   0  0
 10 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  2  0
  3  6  2  0
 12 14  1  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
  2 16  1  0
  6  7  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
 22 17  1  0
  1 17  1  0
  5  6  1  0
  3 23  1  0
M  END

><pIC50 value against TTDC00088>
5.5003129173816

><pIC50 value against TTDC00166>
5.60205999132796

$$$$

          11280715242D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    5.5500   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -2.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0542   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5292   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1167   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8417   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -1.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4042   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  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  4  1  0     0  0
  8  3  1  0     0  0
  9  8  2  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13 16  1  0     0  0
 14 12  1  0     0  0
 15 11  1  0     0  0
 16 15  1  0     0  0
 17 14  1  0     0  0
 18 14  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
 21 20  1  0     0  0
  4  5  2  0     0  0
  9  7  1  0     0  0
 19 21  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.55284196865778

><pIC50 value against TTDC00166>
5.49485002168009

$$$$

  SciTegic01161211222D

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

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00166>
6.2839966563652

$$$$

          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
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  8  9  2  0     0  0
  9  2  1  0     0  0
 10 11  1  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14  5  1  0     0  0
 15  8  1  0     0  0
 16 13  1  0     0  0
 17 12  2  0     0  0
 18  6  2  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21 16  2  0     0  0
 22  3  1  0     0  0
 23 11  2  0     0  0
 24 12  1  0     0  0
 25 13  1  0     0  0
 26 19  1  0     0  0
 27 20  1  0     0  0
 28 21  1  0     0  0
 29 30  2  0     0  0
 30 20  1  0     0  0
 31 19  2  0     0  0
 32 28  1  0     0  0
  5  4  2  0     0  0
 14 15  2  0     0  0
 17 21  1  0     0  0
 31 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.53760200210104

><pIC50 value against TTDC00166>
6.84466396253494

$$$$

  Mrv0541 04051115152D          

 32 36  0  0  0  0            999 V2000
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   -2.7157   -1.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    3.9050    1.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
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 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
7.52287874528034

><pIC50 value against TTDC00166>
6.82390874094432

$$$$

  SciTegic11161115462D

 28 31  0  0  0  0            999 V2000
   17.6951  -24.1923    0.0000 N   0  0
   18.3557  -24.6876    0.0000 C   0  0
   18.0846  -25.4678    0.0000 C   0  0  1  0  0  0
   17.2620  -25.4563    0.0000 C   0  0  2  0  0  0
   17.0199  -24.6669    0.0000 C   0  0
   16.7679  -26.1111    0.0000 O   0  0
   18.5566  -26.1394    0.0000 O   0  0
   17.7076  -23.3715    0.0000 C   0  0
   14.8515  -20.8985    0.0000 N   0  0
   14.8503  -21.7259    0.0000 C   0  0
   15.5658  -22.1369    0.0000 C   0  0
   16.2829  -21.7255    0.0000 C   0  0
   16.2800  -20.8948    0.0000 N   0  0
   15.5640  -20.4835    0.0000 C   0  0
   15.5615  -19.6585    0.0000 N   0  0
   16.9910  -22.1341    0.0000 C   0  0
   16.9909  -22.9603    0.0000 C   0  0
   18.4214  -22.9579    0.0000 C   0  0
   18.4175  -22.1286    0.0000 C   0  0
   17.7020  -21.7230    0.0000 C   0  0
   17.6984  -20.8979    0.0000 O   0  0
   14.1441  -22.1345    0.0000 N   0  0
   13.4331  -21.7222    0.0000 C   0  0
   12.7244  -22.1295    0.0000 C   0  0
   12.7205  -22.9508    0.0000 N   0  0
   13.4316  -23.3632    0.0000 C   0  0
   14.1464  -22.9542    0.0000 C   0  0
   12.0082  -23.3590    0.0000 C   0  0
 14  9  1  0
  3  7  1  6
 14 15  1  0
  1  8  1  0
 16 17  2  0
 17  8  1  0
  1  2  1  0
  8 18  2  0
  2  3  1  0
 18 19  1  0
  9 10  2  0
 19 20  2  0
 20 16  1  0
 12 16  1  0
  3  4  1  0
 20 21  1  0
 22 23  1  0
 10 11  1  0
  4  5  1  0
 11 12  2  0
  1  5  1  0
 12 13  1  0
  4  6  1  1
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 10 22  1  0
 13 14  2  0
 25 28  1  0
M  END

><pIC50 value against TTDC00088>
6.52287874528034

><pIC50 value against TTDC00166>
6.3767507096021

$$$$

          11280715252D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    0.4750   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    0.1208    0.0000 N   0  0  0  0  0  0           0  0  0
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    0.7917   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -3.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5917   -2.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7375   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
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   -1.1083   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.9917   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.8583   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
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  5  2  1  0     0  0
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  7  6  1  0     0  0
  8  3  2  0     0  0
  9  4  2  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
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 16  5  2  0     0  0
 17  6  2  0     0  0
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 32 29  1  0     0  0
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 35 33  2  0     0  0
 36 34  2  0     0  0
  7  5  1  0     0  0
 10 15  1  0     0  0
 11 14  1  0     0  0
 35 26  1  0     0  0
 25 36  1  0     0  0
 30 19  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.00348832784582

><pIC50 value against TTDC00166>
5.90274269030658

$$$$

  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
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    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
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   -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
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  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
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 21 12  1  0
 22 11  1  0
 23 27  2  0
 24 19  1  0
 25 17  1  0
 26  8  1  0
 27 30  1  0
 28 29  2  0
 29 24  1  0
 30 24  2  0
 31 16  1  0
 32 26  1  0
  4  8  2  0
  6  9  1  0
 14 17  2  0
 28 23  1  0
M  END

><pIC50 value against TTDC00088>
8.04575749056067

><pIC50 value against TTDC00166>
7.52287874528034

$$$$

  SciTegic05311213042D

 32 36  0  0  0  0            999 V2000
    0.7305   -3.9364    0.0000 C   0  0
    2.8219    0.1586    0.0000 S   0  0
   -0.0501   -4.1994    0.0000 C   0  0
    1.2189   -4.6127    0.0000 C   0  0
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   -0.0501   -5.0259    0.0000 C   0  0
    0.9893   -3.1558    0.0000 C   0  0
   -0.7722   -3.7861    0.0000 C   0  0
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    3.0348    0.9601    0.0000 N   0  0
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   -1.4860   -4.1994    0.0000 C   0  0
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    2.0204    0.3715    0.0000 O   0  0
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    2.2834    3.7151    0.0000 C   0  0
    3.6692    3.3519    0.0000 C   0  0
    3.0849    3.9322    0.0000 C   0  0
  2 13  1  0
  3  1  1  0
  4  1  1  0
  5  4  1  0
  6  3  2  0
  7  1  2  0
  8  3  1  0
  9 14  1  0
 10  2  1  0
 11  8  1  0
 12 11  1  0
 13 21  2  0
 14  8  2  0
 15  2  2  0
 16  2  2  0
 17  7  1  0
 18  4  2  0
 19  6  1  0
 20 14  1  0
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 22 25  2  0
 23 17  1  0
 24 10  1  0
 25 23  1  0
 26 23  2  0
 27 24  1  0
 28 27  2  0
 29 27  1  0
 30 29  2  0
 31 28  1  0
 32 30  1  0
  5  6  1  0
 19 20  2  0
  9 12  2  0
 22 13  1  0
 32 31  2  0
M  END

><pIC50 value against TTDC00088>
8.2518119729938

><pIC50 value against TTDC00166>
7.2839966563652

$$$$

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

><pIC50 value against TTDC00088>
7.33724216831843

><pIC50 value against TTDC00166>
6.81247927916354

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDC00088>
5.73683753503778

><pIC50 value against TTDC00166>
5.56511187913268

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.17392519729917

><pIC50 value against TTDC00166>
6.60205999132796

$$$$

  SciTegic01161211232D

 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
    0.1250    2.1250    0.0000 O   0  0
   -3.4375    0.0500    0.0000 C   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
   -4.1625    1.2958    0.0000 O   0  0
   -4.1458   -0.3625    0.0000 C   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  6  2  0
 16 19  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 18  1  0
 29 16  1  0
 30 28  1  0
 31 27  1  0
  4  8  2  0
  6  9  1  0
 14 17  2  0
 16 18  1  0
M  END

><pIC50 value against TTDC00088>
7.22184874961636

><pIC50 value against TTDC00166>
6.06048074738138

$$$$

  SciTegic01161211232D

 19 22  0  0  0  0            999 V2000
   -3.6302   -0.0331    0.0000 C   0  0
   -3.6314   -0.8547    0.0000 C   0  0
   -2.9214   -1.2646    0.0000 C   0  0
   -2.9232    0.3769    0.0000 C   0  0
   -2.2080   -0.8518    0.0000 C   0  0
   -2.2129   -0.0295    0.0000 C   0  0
   -1.5703    0.4927    0.0000 N   0  0
   -0.7638    0.3198    0.0000 C   0  0
   -0.4015   -0.4214    0.0000 C   0  0
   -0.2590    0.9650    0.0000 O   0  0
   -0.7513   -1.1710    0.0000 C   0  0
   -1.5578   -1.3599    0.0000 C   0  0
   -1.6273   -2.1852    0.0000 N   0  0
   -0.3226   -1.8795    0.0000 C   0  0
   -0.8660   -2.5036    0.0000 C   0  0
   -0.5970   -3.2840    0.0000 C   0  0
    0.2150   -3.4416    0.0000 C   0  0
    0.7574   -2.8127    0.0000 C   0  0
    0.4855   -2.0347    0.0000 C   0  0
  8  9  1  0
 11  9  1  0
  4  1  1  0
  8 10  2  0
 11 12  2  0
  2  3  1  0
  5  6  1  0
 12 13  1  0
 13 15  1  0
 14 11  1  0
  3  5  2  0
  6  7  1  0
 14 15  2  0
  5 12  1  0
 15 16  1  0
  1  2  2  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  6  4  2  0
 18 19  2  0
 19 14  1  0
M  END

><pIC50 value against TTDC00088>
5.56863623584101

><pIC50 value against TTDC00166>
5.15499999999999

$$$$

  Mrv0541 04051115152D          

 22 25  0  0  0  0            999 V2000
    1.7637    1.0566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    2.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720   -1.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551   -1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735   -1.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    0.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -0.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685   -0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238   -0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506   -0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953   -0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043    0.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311    0.2352    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5222   -0.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    1.0590    0.0000 O   0  5  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  1  0  0  0  0
  2  4  2  0  0  0  0
 12  3  1  0  0  0  0
  5  6  2  0  0  0  0
 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 13 11  1  0  0  0  0
 15 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  CHG  2  20   1  22  -1
M  END

><pIC50 value against TTDC00088>
7.82390874094432

><pIC50 value against TTDC00166>
7.456

$$$$

          11280715162D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   -0.6833   -3.2500    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8250   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1375   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -3.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0208   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1708   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4875   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -3.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6167   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    1.6458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  6  1  0     0  0
  4  8  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8 17  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12  1  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15 11  2  0     0  0
 16 11  1  0     0  0
 17 20  1  0     0  0
 18 22  1  0     0  0
 19 18  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 16  2  0     0  0
 23 15  1  0     0  0
 21 17  2  0     0  0
  5  3  2  0     0  0
 18 23  2  0     0  0
M  END

><pIC50 value against TTDC00088>
9.46852108295774

><pIC50 value against TTDC00166>
6.30016227413275

$$$$

          11280715512D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   12.2919  -21.1402    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5755  -20.7269    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5784  -19.8963    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2937  -19.4872    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0068  -20.7273    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0055  -19.8984    0.0000 N   0  0  3  0  0  0           0  0  0
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   14.2818  -20.3110    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.8604  -21.1382    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8591  -21.9632    0.0000 C   0  0  2  0  0  0           0  0  0
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 16 11  2  0     0  0
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 17 19  2  0     0  0
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 21 20  1  1     0  0
 21 22  1  0     0  0
  4 10  1  0     0  0
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 10 11  1  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
 21 26  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
  5  1  1  0     0  0
 24 27  1  6     0  0
 12 13  2  0     0  0
 17 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.58502665202918

><pIC50 value against TTDC00166>
5.36653154442041

$$$$

          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
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    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
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   -0.1811  -15.7181    0.0000 C   0  0  0  0  0  0           0  0  0
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   -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
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   -4.9983  -14.7624    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.7141  -14.3478    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9995  -15.5896    0.0000 C   0  0  0  0  0  0           0  0  0
 14 12  2  0     0  0
  2  3  2  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 18  1  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
  9 11  1  0     0  0
  3  4  1  0     0  0
 11 12  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24  1  1  0     0  0
 12 16  1  0     0  0
 24 25  2  0     0  0
  6  7  2  0     0  0
 24 26  2  0     0  0
  7  2  1  0     0  0
  3 27  1  0     0  0
 15 13  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00166>
7.55284196865778

$$$$

  CDK    9/16/09,9:59

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.5254   -7.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504   -7.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054   -8.4513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379   -8.9363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -8.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859   -8.7062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272   -8.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -8.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   -7.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -6.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5928   -6.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -7.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070   -8.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -7.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3496   -7.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -9.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608   -6.2019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -6.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773   -5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2712   -5.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -4.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  5  6  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 16  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  7  9  2  0  0  0  0 
  8 19  1  1  0  0  0 
  4  5  2  0  0  0  0 
 16 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2 10  1  0  0  0  0 
 11 10  1  0  0  0  0 
 12 11  1  0  0  0  0 
 10 12  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 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 24 25  2  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.60205999132796

><pIC50 value against TTDC00166>


$$$$

          11280715202D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    7.4292   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -1.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4292   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2167    0.0083    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0000   -0.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7167    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167    0.9958    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4292    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -2.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1417    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8542    2.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542    0.9833    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.5667   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.2875   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292    3.8750    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  9  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  7  1  0     0  0
 11 12  1  0     0  0
 12 10  1  0     0  0
 13  2  1  0     0  0
 14 11  2  0     0  0
 15  9  1  0     0  0
 16 14  1  0     0  0
 17 20  1  0     0  0
 18 21  1  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 17  1  0     0  0
 22 14  1  0     0  0
 23 13  1  0     0  0
 24 13  1  0     0  0
 25 19  2  0     0  0
 26 25  1  0     0  0
  6  7  2  0     0  0
  8  5  2  0     0  0
 26 22  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.09691001300806

><pIC50 value against TTDC00166>
7

$$$$

          11280715182D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -0.2500   -3.6125    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4667    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    0.9208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1792   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0750   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5750   -3.6125    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.1917    2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.6167   -0.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9625   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375    2.1583    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9500    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  1  0     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6  4  1  0     0  0
  7  6  2  0     0  0
  8  1  1  0     0  0
  9 16  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  1  1  0     0  0
 13  5  1  0     0  0
 14  8  1  0     0  0
 15  8  2  0     0  0
 16 18  2  0     0  0
 17  6  1  0     0  0
 18 15  1  0     0  0
 19 14  2  0     0  0
 20 13  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
 23 21  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 26 25  1  0     0  0
 16 19  1  0     0  0
  5  7  1  0     0  0
 26 24  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.53760200210104

><pIC50 value against TTDC00166>
5.27572413039921

$$$$

  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
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    0.8546    0.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -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 TTDC00088>
7.88605664769316

><pIC50 value against TTDC00166>
8.22184874961636

$$$$

  SciTegic          2D

 25 28  0  0  0  0            999 V2000
    3.3153   -6.4812    0.0000 N   0  0
    3.1438   -5.6742    0.0000 S   0  0
    3.9507   -5.5027    0.0000 O   0  0
    2.3368   -5.8457    0.0000 O   0  0
    2.9722   -4.8672    0.0000 C   0  0
    2.1876   -4.6123    0.0000 C   0  0
    2.0161   -3.8053    0.0000 C   0  0
    2.6292   -3.2533    0.0000 C   0  0
    2.4576   -2.4463    0.0000 N   0  0
    1.6730   -2.1914    0.0000 C   0  0
    1.5015   -1.3844    0.0000 C   0  0
    0.7478   -1.0488    0.0000 C   0  0
    0.0333   -1.4613    0.0000 O   0  0
    0.8341   -0.2284    0.0000 N   0  0
    1.6410   -0.0568    0.0000 C   0  0
    2.0535    0.6576    0.0000 C   0  0
    2.8785    0.6576    0.0000 C   0  0
    3.2910   -0.0568    0.0000 C   0  0
    4.0980   -0.2284    0.0000 N   0  0
    4.1842   -1.0488    0.0000 C   0  0
    3.4306   -1.3844    0.0000 S   0  0
    2.8785   -0.7713    0.0000 C   0  0
    2.0535   -0.7713    0.0000 C   0  0
    3.4138   -3.5082    0.0000 C   0  0
    3.5853   -4.3152    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
 10  9  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 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 21  1  0
 21 22  1  0
 18 22  1  0
 22 23  2  0
 11 23  1  0
 15 23  1  0
  8 24  1  0
 24 25  2  0
  5 25  1  0
M  END

><pIC50 value against TTDC00088>
8.55284196865778

><pIC50 value against TTDC00166>
7.53760200210104

$$$$

          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 TTDC00088>
5.97061622231479

><pIC50 value against TTDC00166>
7.09691001300806

$$$$

  SciTegic01161211262D

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

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00166>
6.74472749489669

$$$$

          11280715232D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    5.5500   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -2.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0542   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5292   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5542   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1167   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -6.3500    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.1292   -1.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8292   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  5  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  8  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13 12  2  0     0  0
 14 13  1  0     0  0
 15 11  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 19  2  0     0  0
 19 12  1  0     0  0
 20 18  1  0     0  0
 21 17  1  0     0  0
 22 17  1  0     0  0
 23 22  1  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  9  7  1  0     0  0
  6  2  2  0     0  0
 14 20  2  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.16749108729376

><pIC50 value against TTDC00166>
5.27572413039921

$$$$

  SciTegic06011109532D

 40 43  0  0  0  0            999 V2000
  -10.1943   -3.0608    0.0000 C   0  0
  -10.1923   -3.8890    0.0000 C   0  0
   -9.4756   -4.3025    0.0000 C   0  0
   -8.7653   -3.8887    0.0000 C   0  0
   -8.7640   -3.0574    0.0000 C   0  0
   -9.4812   -2.6479    0.0000 C   0  0
  -10.9098   -4.3015    0.0000 O   0  0
  -11.6227   -3.8887    0.0000 C   0  0
   -8.0507   -2.6449    0.0000 C   0  0
   -7.3395   -3.0566    0.0000 N   0  0
   -7.3402   -3.8813    0.0000 N   0  0
   -6.5565   -4.1390    0.0000 C   0  0
   -6.0683   -3.4715    0.0000 C   0  0
   -6.5506   -2.8034    0.0000 C   0  0
   -6.2986   -2.0193    0.0000 N   0  0
   -5.2401   -3.4726    0.0000 N   0  0
   -4.8266   -2.7587    0.0000 C   0  0
   -4.0016   -2.7598    0.0000 C   0  0
   -5.2381   -2.0436    0.0000 O   0  0
   -3.5931   -3.4799    0.0000 C   0  0
   -2.7688   -3.4814    0.0000 C   0  0
   -2.3545   -2.7669    0.0000 C   0  0
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   -3.5933   -2.0516    0.0000 C   0  0
   -4.0070   -1.3377    0.0000 C   0  0
   -2.3577   -4.1966    0.0000 N   0  0
   -1.5327   -4.1981    0.0000 C   0  0
   -1.1214   -4.9130    0.0000 N   0  0
   -1.1188   -3.4844    0.0000 O   0  0
   -0.2964   -4.9142    0.0000 C   0  0
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    0.1127   -4.2015    0.0000 C   0  0
    2.1764   -4.9172    0.0000 Cl  0  0
    1.3466   -3.4843    0.0000 C   0  0
    2.1716   -3.4827    0.0000 F   0  0
    0.9327   -2.7707    0.0000 F   0  0
    1.7542   -2.7667    0.0000 F   0  0
  5  6  2  0
 18 20  2  0
  6  1  1  0
 20 21  1  0
  2  7  1  0
 21 22  2  0
  7  8  1  0
 22 23  1  0
  5  9  1  0
 23 24  2  0
 24 18  1  0
  9 10  1  0
 24 25  1  0
 13 14  2  0
 21 26  1  0
 11 12  2  0
 26 27  1  0
 10 11  1  0
 27 28  1  0
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 14 10  1  0
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 30 31  2  0
 14 15  1  0
 31 32  1  0
  1  2  2  0
 32 33  2  0
 13 16  1  0
 33 34  1  0
  2  3  1  0
 34 35  2  0
 35 30  1  0
 16 17  1  0
 33 36  1  0
  3  4  2  0
 34 37  1  0
 17 18  1  0
 37 38  1  0
  4  5  1  0
 37 39  1  0
 17 19  2  0
 37 40  1  0
M  END

><pIC50 value against TTDC00088>
8.67162039656126

><pIC50 value against TTDC00166>
8.49485002168009

$$$$

          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
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    4.0125   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  6  2  0     0  0
 11  7  1  0     0  0
 12 11  2  0     0  0
 13  7  2  0     0  0
 14 13  1  0     0  0
 15 10  1  0     0  0
 16 15  1  0     0  0
 17  3  2  0     0  0
 18 16  2  0     0  0
 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 TTDC00088>
7.88605664769316

><pIC50 value against TTDC00166>
7.35654732351381

$$$$

          05270816392D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00166>
7.92081875395237

$$$$

  CDK    9/16/09,9:55

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.4586  -12.8019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319  -13.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280  -14.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506  -14.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6755  -13.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2770  -12.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004  -13.5466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498  -14.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3015  -15.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6263  -15.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4696  -15.0658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737  -16.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330  -14.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8054  -14.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5004  -16.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756  -16.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989  -17.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502  -17.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524  -18.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749  -17.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7190  -17.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502  -19.1626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901  -19.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081  -19.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  0  0  0  0 
  4  8  1  0  0  0  0 
  2 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
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 20 21  2  0  0  0  0 
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 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 12  8  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6  1  1  0  0  0  0 
 11 13  1  0  0  0  0 
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 12 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 26  1  0  0  0  0 
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 28 31  1  1  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  3  4  2  0  0  0  0 
 31 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
8.22184874961636

><pIC50 value against TTDC00166>
7.95860731484177

$$$$

  SciTegic11161115462D

 28 31  0  0  0  0            999 V2000
   17.5402  -16.4081    0.0000 N   0  0
   18.2009  -16.9031    0.0000 C   0  0
   17.9296  -17.6833    0.0000 C   0  0  1  0  0  0
   17.1072  -17.6718    0.0000 C   0  0  2  0  0  0
   16.8652  -16.8825    0.0000 C   0  0
   16.6131  -18.3267    0.0000 O   0  0
   18.4017  -18.3549    0.0000 O   0  0
   17.5527  -15.5872    0.0000 C   0  0
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   15.4111  -14.3526    0.0000 C   0  0
   16.1281  -13.9413    0.0000 C   0  0
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   15.4093  -12.6995    0.0000 C   0  0
   15.4069  -11.8744    0.0000 N   0  0
   16.8362  -14.3499    0.0000 C   0  0
   16.8362  -15.1761    0.0000 C   0  0
   18.2666  -15.1738    0.0000 C   0  0
   18.2626  -14.3445    0.0000 C   0  0
   17.5471  -13.9389    0.0000 C   0  0
   17.5436  -13.1138    0.0000 O   0  0
   13.9871  -14.3510    0.0000 C   0  0
   13.2819  -13.8806    0.0000 C   0  0
   12.5208  -14.1356    0.0000 C   0  0
   14.0414  -15.1769    0.0000 C   0  0
   13.4282  -15.7200    0.0000 C   0  0
   12.5862  -15.5729    0.0000 C   0  0
   12.2106  -14.8814    0.0000 C   0  0
 14  9  1  0
  3  7  1  6
 14 15  1  0
  1  8  1  0
 16 17  2  0
 17  8  1  0
  1  2  1  0
  8 18  2  0
  2  3  1  0
 18 19  1  0
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 19 20  2  0
 20 16  1  0
 12 16  1  0
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 20 21  1  0
 10 11  1  0
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 11 12  2  0
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 13 14  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 25 26  1  0
 10 22  1  0
M  END

><pIC50 value against TTDC00088>
7.04575749056067

><pIC50 value against TTDC00166>
7.50863830616573

$$$$

          08180812492D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -4.8612  -25.8464    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8424  -26.6735    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1178  -27.0690    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1595  -25.4166    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4345  -25.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4142  -26.6391    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6177  -26.8766    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1458  -26.1925    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6506  -25.5323    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3218  -26.1694    0.0000 O   0  0  0  0  0  0           0  0  0
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   -5.5855  -25.4514    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1667  -24.5875    0.0000 Cl  0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
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 14 15  1  0     0  0
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 15 16  2  0     0  0
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 16 17  1  0     0  0
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 17 18  2  0     0  0
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 16 19  1  0     0  0
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  5  6  1  0     0  0
  1 23  1  0     0  0
  9 11  2  0     0  0
  4 24  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.88605664769316

><pIC50 value against TTDC00166>
6.60205999132796

$$$$

  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
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 23 28  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
6.2518119729938

><pIC50 value against TTDC00166>
6.4089353929735

$$$$

          08180812492D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   -4.1612   -1.7464    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1424   -2.5735    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4178   -2.9690    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4595   -1.3166    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7345   -1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7142   -2.5391    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9177   -2.7766    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4458   -2.0925    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9506   -1.4323    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6218   -2.0694    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7149   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9124   -0.4505    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6767    0.3401    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1291    0.5302    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3650    1.3157    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2021    1.9133    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0082    1.7191    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2403    0.9361    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0319    2.7044    0.0000 S   0  0  3  0  0  0           0  0  0
    0.2812    3.4947    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7570    2.9456    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8198    2.4598    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8470   -3.0026    0.0000 Br  0  0  0  0  0  0           0  0  0
  9 11  2  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  2 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.36653154442041

><pIC50 value against TTDC00166>
6.2839966563652

$$$$

          11280714442D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.27572413039921

><pIC50 value against TTDC00166>
5.95860731484178

$$$$

  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 TTDC00088>
7.10790539730952

><pIC50 value against TTDC00166>
6.92081875395237

$$$$

          11280715232D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    5.5500   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -2.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0542   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5292   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5542   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1167   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -6.3500    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1292   -1.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8292   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  5  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  8  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13 12  2  0     0  0
 14 13  1  0     0  0
 15 11  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 19  2  0     0  0
 19 12  1  0     0  0
 20 18  1  0     0  0
 21 16  1  0     0  0
 22 17  1  0     0  0
 23 17  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
  9  7  1  0     0  0
  6  2  2  0     0  0
 14 20  2  0     0  0
 26 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.76955107862173

><pIC50 value against TTDC00166>
5.61978875828839

$$$$

  SciTegic          2D

 25 28  0  0  0  0            999 V2000
    1.9176   -6.7783    0.0000 N   0  0
    1.7460   -5.9713    0.0000 S   0  0
    2.5530   -5.7998    0.0000 O   0  0
    0.9391   -6.1428    0.0000 O   0  0
    1.5745   -5.1643    0.0000 C   0  0
    0.7899   -4.9094    0.0000 C   0  0
    0.6184   -4.1024    0.0000 C   0  0
    1.2315   -3.5504    0.0000 C   0  0
    1.0599   -2.7434    0.0000 N   0  0
    1.6730   -2.1914    0.0000 C   0  0
    1.5015   -1.3844    0.0000 C   0  0
    0.7478   -1.0488    0.0000 C   0  0
    0.0333   -1.4613    0.0000 O   0  0
    0.8341   -0.2284    0.0000 N   0  0
    1.6410   -0.0568    0.0000 C   0  0
    2.0535    0.6576    0.0000 C   0  0
    2.8785    0.6576    0.0000 C   0  0
    3.2910   -0.0568    0.0000 C   0  0
    4.0980   -0.2284    0.0000 N   0  0
    4.1842   -1.0488    0.0000 C   0  0
    3.4306   -1.3844    0.0000 S   0  0
    2.8785   -0.7713    0.0000 C   0  0
    2.0535   -0.7713    0.0000 C   0  0
    2.0161   -3.8053    0.0000 C   0  0
    2.1876   -4.6123    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
 11 12  1  0
 12 13  2  0
 12 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 21  1  0
 21 22  1  0
 18 22  1  0
 22 23  2  0
 11 23  1  0
 15 23  1  0
  8 24  1  0
 24 25  2  0
  5 25  1  0
M  END

><pIC50 value against TTDC00088>
8.55284196865778

><pIC50 value against TTDC00166>
7.53760200210104

$$$$

  CDK    9/16/09,9:56

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.5112   -5.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371   -5.6937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5942   -4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242   -4.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584   -4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4729   -4.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718   -4.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7096   -3.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2408   -5.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3800   -4.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9930   -5.2081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7789   -4.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4440   -5.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1129   -4.9561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8587   -4.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0328   -4.1691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3451   -3.5026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1675   -3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5800   -4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3988   -4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8113   -3.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3987   -2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5737   -2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6372   -3.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  3  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 12  1  0  0  0  0 
  6  8  1  0  0  0  0 
 15 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 18 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
  6  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3 10  1  0  0  0  0 
  5  1  2  0  0  0  0 
 10 11  1  0  0  0  0 
 18 23  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 21 24  1  1  0  0  0 
M  END

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00166>
6.11747546204512

$$$$

          11280715542D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.34582345812204

><pIC50 value against TTDC00166>
6.87614835903291

$$$$

          11280715162D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   -0.5958   -1.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -0.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1667   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -0.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2292   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -1.6250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9333   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0833   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -1.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7125   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917    2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750    3.6125    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  8  1  0     0  0
  5  2  2  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8 17  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12  1  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15 11  2  0     0  0
 16 11  1  0     0  0
 17 20  1  0     0  0
 18 22  1  0     0  0
 19 13  1  0     0  0
 20 14  2  0     0  0
 21 15  1  0     0  0
 22 16  2  0     0  0
 23 18  1  0     0  0
 19 17  2  0     0  0
  5  3  1  0     0  0
 18 21  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8

><pIC50 value against TTDC00166>
6.89962945488244

$$$$

  SciTegic01161211232D

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

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00166>
6.58502665202918

$$$$

          11280715242D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.1042   -7.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5500   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -2.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0542   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5292   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9292   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5542   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1042   -8.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4000   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8125   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  4  1  0     0  0
  4 12  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  3  2  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  1  1  0     0  0
 12 19  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  7  1  0     0  0
 16  1  1  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19 22  1  0     0  0
 20 15  1  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23 20  1  0     0  0
 24 16  1  0     0  0
 25 23  1  0     0  0
 26 23  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 19 21  2  0     0  0
  5  6  2  0     0  0
 10  8  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.15490195998574

><pIC50 value against TTDC00166>
8.04575749056067

$$$$

          11280715092D 1   1.00000     0.00000     0

 25 27  0     1  0            999 V2000
    1.9667   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.3667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9667   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -3.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1667   -2.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0667   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7333   -3.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -4.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1667    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5333   -3.5792    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5792   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    3.1958    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  9  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  7  1  0     0  0
 11  9  1  0     0  0
 12  2  1  0     0  0
 13 10  1  0     0  0
 14 11  1  0     0  0
 15 13  1  0     0  0
 17 16  1  6     0  0
 17 14  1  0     0  0
 18 12  1  0     0  0
 19 12  1  0     0  0
 20 15  1  0     0  0
 21 15  2  0     0  0
 22 17  1  0     0  0
 23 20  2  0     0  0
 24 21  1  0     0  0
 25 24  2  0     0  0
  6  7  2  0     0  0
  5  8  2  0     0  0
 25 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.69897000433602

><pIC50 value against TTDC00166>
5.95860731484178

$$$$

          11280715172D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    1.6167   -2.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3375    1.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0500    0.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3375    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    2.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6167    0.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7917   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0542    3.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6125   -3.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1875    1.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4875    0.6333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9000   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    3.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    3.0958    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9167    3.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    3.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  4  2  0     0  0
  4 10  1  0     0  0
  5  2  2  0     0  0
  6  7  2  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10 19  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  5  1  0     0  0
 14  1  1  0     0  0
 15  9  2  0     0  0
 16  7  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19 22  1  0     0  0
 20 13  1  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23 20  1  0     0  0
 24 23  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
 27 25  1  0     0  0
 28 27  1  0     0  0
 21 19  2  0     0  0
  5  6  1  0     0  0
 28 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.95860731484177

><pIC50 value against TTDC00166>
8.30102999566398

$$$$

          11280715162D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
8.52287874528034

><pIC50 value against TTDC00166>
8

$$$$

          11280715472D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.50863830616573

><pIC50 value against TTDC00166>
8.09691001300806

$$$$

  SciTegic01161211222D

 25 28  0  0  0  0            999 V2000
   -0.3253   -0.6466    0.0000 C   0  0
    0.5005   -0.6466    0.0000 C   0  0
    0.7576    0.1384    0.0000 C   0  0
    0.0876    0.6257    0.0000 N   0  0
   -0.5782    0.1384    0.0000 C   0  0
    1.5433    0.3925    0.0000 O   0  0
   -1.3637    0.3933    0.0000 O   0  0
    0.9052   -1.3597    0.0000 C   0  0
    0.4868   -2.0663    0.0000 C   0  0
    0.8908   -2.7790    0.0000 C   0  0
    1.7116   -2.7856    0.0000 C   0  0
    2.1268   -2.0737    0.0000 C   0  0
    1.7205   -1.3638    0.0000 C   0  0
   -0.7466   -1.3597    0.0000 C   0  0
   -0.7625   -2.7013    0.0000 N   0  0
   -0.2700   -2.0354    0.0000 C   0  0
   -1.5481   -2.4386    0.0000 C   0  0
   -1.5374   -1.6117    0.0000 C   0  0
   -2.2471   -1.1910    0.0000 C   0  0
   -2.9678   -1.5958    0.0000 C   0  0
   -2.9745   -2.4258    0.0000 C   0  0
   -2.2643   -2.8429    0.0000 C   0  0
   -0.5141   -3.4890    0.0000 C   0  0
    2.1201   -3.5035    0.0000 Cl  0  0
    2.1366   -0.6504    0.0000 Cl  0  0
  3  6  2  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
 14 18  1  0
  5  7  2  0
  2  3  1  0
 17 15  1  0
 15 16  1  0
 16 14  2  0
  2  8  1  0
  3  4  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 15 23  1  0
  1  2  2  0
 11 24  1  0
 11 12  1  0
 13 25  1  0
M  END

><pIC50 value against TTDC00088>
6.57024771999759

><pIC50 value against TTDC00166>
6.25963731050576

$$$$

          08180812492D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    3.3513  -16.4339    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3701  -17.2610    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0947  -17.6565    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0530  -16.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7780  -16.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7983  -17.2266    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5948  -17.4641    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0667  -16.7800    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5619  -16.1198    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8907  -16.7569    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7976  -15.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6001  -15.1380    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8358  -14.3474    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6416  -14.1573    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8775  -13.3718    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3104  -12.7742    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5043  -12.9684    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2722  -13.7514    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5444  -11.9831    0.0000 S   0  0  3  0  0  0           0  0  0
    7.7937  -11.1928    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7555  -11.7419    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3323  -12.2277    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6270  -16.0389    0.0000 N   0  0  0  0  0  0           0  0  0
  9 11  2  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  1 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.13076828026902

><pIC50 value against TTDC00166>
5.85387196432176

$$$$

          11280715092D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   -0.6333    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0792   -1.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0625    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8208    0.3833    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5792    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    1.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1458   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750    1.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7917    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000    2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000    3.7708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6 12  2  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10  5  2  0     0  0
 11  8  1  0     0  0
 12  2  1  0     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15 11  1  0     0  0
 16 14  1  0     0  0
 17  3  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
  5  2  1  0     0  0
  6 10  1  0     0  0
 16 15  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.69897000433602

><pIC50 value against TTDC00166>
6.63827216398241

$$$$

  CDK    9/16/09,9:56

 31 35  0  0  0  0  0  0  0  0999 V2000
   10.8122  -21.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5287  -21.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5258  -20.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104  -19.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0974  -21.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0941  -20.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3091  -20.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8272  -20.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3145  -21.3393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0012  -20.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5135  -20.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7299  -20.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7333  -21.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5190  -21.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208  -19.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019  -18.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770  -18.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2387  -19.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9547  -20.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9552  -21.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6672  -21.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3825  -21.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3814  -20.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6649  -19.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9080  -17.8669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4891  -17.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8949  -16.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767  -15.7288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508  -15.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450  -16.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655  -17.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  2  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  5  1  1  0  0  0  0 
 16 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  2  0  0  0  0 
 14 10  2  0  0  0  0 
 29 30  1  0  0  0  0 
  8 10  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.79588001734407

><pIC50 value against TTDC00166>
6.53760200210104

$$$$

  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
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    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
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    5.4125   -3.3083    0.0000 C   0  0
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    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
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 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 TTDC00088>
8

><pIC50 value against TTDC00166>
7

$$$$

          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 TTDC00088>
7.65757731917779

><pIC50 value against TTDC00166>
8.15490195998574

$$$$

  SciTegic05311213042D

 26 29  0  0  0  0            999 V2000
    1.5250   -2.3417    0.0000 C   0  0
    0.7417   -2.6042    0.0000 C   0  0
    3.6042    1.7458    0.0000 S   0  0
    2.0042   -3.0167    0.0000 C   0  0
    1.5250   -3.6792    0.0000 N   0  0
    0.7417   -3.4292    0.0000 C   0  0
    1.7792   -1.5625    0.0000 C   0  0
    0.0250   -2.1917    0.0000 C   0  0
   -1.2958   -2.0542    0.0000 N   0  0
   -0.1500   -1.3917    0.0000 S   0  0
   -0.9708   -1.3042    0.0000 C   0  0
    3.3542    0.9583    0.0000 C   0  0
   -0.6875   -2.6042    0.0000 C   0  0
    2.8042    1.9583    0.0000 O   0  0
    4.4042    1.5333    0.0000 O   0  0
    2.5875   -1.3917    0.0000 N   0  0
    2.8375   -3.0167    0.0000 O   0  0
    3.8167    2.5458    0.0000 N   0  0
    0.0250   -3.8417    0.0000 C   0  0
   -0.6875   -3.4292    0.0000 C   0  0
    3.9042    0.3458    0.0000 C   0  0
    2.5417    0.7833    0.0000 C   0  0
    2.8417   -0.6042    0.0000 C   0  0
    3.6500   -0.4292    0.0000 C   0  0
    2.2917    0.0083    0.0000 C   0  0
    3.2292    3.1250    0.0000 C   0  0
  2  1  1  0
  3 12  1  0
  4  1  1  0
  5  4  1  0
  6  2  2  0
  7  1  2  0
  8  2  1  0
  9 13  1  0
 10  8  1  0
 11 10  1  0
 12 22  2  0
 13  8  2  0
 14  3  2  0
 15  3  2  0
 16  7  1  0
 17  4  2  0
 18  3  1  0
 19  6  1  0
 20 13  1  0
 21 24  2  0
 22 25  1  0
 23 16  1  0
 24 23  1  0
 25 23  2  0
 26 18  1  0
  5  6  1  0
 19 20  2  0
  9 11  2  0
 12 21  1  0
M  END

><pIC50 value against TTDC00088>
8.2518119729938

><pIC50 value against TTDC00166>
7.19382002601611

$$$$

  SciTegic12201110432D

 31 35  0  0  0  0            999 V2000
   -1.7602    1.1957    0.0000 O   0  0
   -0.9532    1.3672    0.0000 C   0  0
   -0.4012    0.7541    0.0000 N   0  0
   -0.6561   -0.0305    0.0000 C   0  0
   -1.4407   -0.2854    0.0000 C   0  0
   -1.4407   -1.1104    0.0000 N   0  0
   -0.6561   -1.3654    0.0000 N   0  0
   -0.1712   -0.6979    0.0000 C   0  0
    0.6538   -0.6979    0.0000 C   0  0
    1.1387   -0.0305    0.0000 N   0  0
    1.9233   -0.2854    0.0000 C   0  0
    2.6378    0.1271    0.0000 C   0  0
    3.3523   -0.2854    0.0000 C   0  0
    4.0668    0.1271    0.0000 C   0  0
    4.7812   -0.2854    0.0000 N   0  0
    4.7812   -1.1104    0.0000 C   0  0
    5.4957   -1.5229    0.0000 C   0  0
    6.2102   -1.1104    0.0000 O   0  0
    6.2102   -0.2854    0.0000 C   0  0
    5.4957    0.1271    0.0000 C   0  0
    3.3523   -1.1104    0.0000 C   0  0
    2.6378   -1.5229    0.0000 C   0  0
    1.9233   -1.1104    0.0000 C   0  0
    1.1387   -1.3654    0.0000 N   0  0
   -0.6983    2.1518    0.0000 N   0  0
    0.1087    2.3234    0.0000 C   0  0
    0.3636    3.1080    0.0000 C   0  0
    1.1706    3.2795    0.0000 C   0  0
    1.7226    2.6664    0.0000 C   0  0
    1.4677    1.8818    0.0000 C   0  0
    0.6607    1.7103    0.0000 C   0  0
  2  1  2  0
  2 25  1  0
  2  3  1  0
  4  3  1  0
  4  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  2  0
  9  8  1  0
  9 10  2  0
  9 24  1  0
 11 10  1  0
 11 12  2  0
 11 23  1  0
 12 13  1  0
 13 14  1  0
 13 21  2  0
 14 15  1  0
 16 15  1  0
 20 15  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  0
 19 20  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 26 25  1  0
 26 27  2  0
 26 31  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
M  END

><pIC50 value against TTDC00088>
5.74472749489669

><pIC50 value against TTDC00166>
5.25963731050576

$$$$

  Mrv0541 04051115152D          

 22 25  0  0  0  0            999 V2000
   -3.7800    1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125    1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    0.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838   -0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   -0.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.2890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -0.9791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597   -0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886   -0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031    0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   -0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    0.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  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  8  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
7.43179827593301

><pIC50 value against TTDC00166>
6.56863623584101

$$$$

  SciTegic          2D

 32 35  0  0  0  0            999 V2000
   -1.1979   -6.2446    0.0000 N   0  0
   -0.9429   -5.4600    0.0000 S   0  0
   -0.1583   -5.7150    0.0000 O   0  0
   -1.7276   -5.2051    0.0000 O   0  0
   -0.6880   -4.6754    0.0000 C   0  0
   -1.2400   -4.0623    0.0000 C   0  0
   -0.9851   -3.2777    0.0000 C   0  0
   -0.1781   -3.1062    0.0000 C   0  0
    0.0768   -2.3215    0.0000 N   0  0
    0.8838   -2.1500    0.0000 N   0  0
    1.1387   -1.3654    0.0000 C   0  0
    0.6538   -0.6979    0.0000 C   0  0
   -0.1712   -0.6979    0.0000 O   0  0
    1.1387   -0.0305    0.0000 N   0  0
    1.9233   -0.2854    0.0000 C   0  0
    2.6378    0.1271    0.0000 C   0  0
    3.3523   -0.2854    0.0000 C   0  0
    3.3523   -1.1104    0.0000 C   0  0
    2.6378   -1.5229    0.0000 C   0  0
    1.9233   -1.1104    0.0000 C   0  0
    4.0668   -1.5229    0.0000 C   0  0
    4.0668   -2.3479    0.0000 O   0  0
    4.7812   -1.1104    0.0000 N   0  0
    5.4957   -1.5229    0.0000 C   0  0
    6.2102   -1.1104    0.0000 C   0  0
    6.9246   -1.5229    0.0000 C   0  0
    7.6783   -1.1874    0.0000 C   0  0
    8.2303   -1.8005    0.0000 N   0  0
    7.8178   -2.5150    0.0000 C   0  0
    7.0109   -2.3434    0.0000 N   0  0
    0.3739   -3.7192    0.0000 C   0  0
    0.1190   -4.5039    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
 11 12  1  0
 12 13  2  0
 12 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
 11 20  1  0
 15 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 26 30  1  0
  8 31  1  0
 31 32  2  0
  5 32  1  0
M  END

><pIC50 value against TTDC00088>
7.92081875395237

><pIC50 value against TTDC00166>
7.22184874961636

$$$$

          11280715532D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
   12.5887    1.3246    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5874    0.4970    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3004    0.0841    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0197    0.4975    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0166    1.3286    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2984    1.7374    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8724    0.0856    0.0000 F   0  0  0  0  0  0           0  0  0
   14.7346    0.0857    0.0000 F   0  0  0  0  0  0           0  0  0
   13.2990   -0.7408    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5841   -1.1519    0.0000 N   0  0  3  0  0  0           0  0  0
   14.0127   -1.1545    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8037   -0.8930    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3131   -1.5563    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7925   -2.2278    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5791   -1.9794    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2431   -2.4690    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4882   -1.5493    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0817   -0.8314    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5011   -0.1217    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0955    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2696    0.6031    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8512   -0.1129    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2594   -0.8273    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8622    1.3205    0.0000 S   0  0  3  0  0  0           0  0  0
    8.4424    2.0396    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5771    1.7322    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1511    0.9022    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6174    2.0356    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2015    2.7481    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2083    1.3192    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3765    2.7441    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9606    3.4566    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3743    4.1724    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9619    4.8888    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1365    4.8885    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7253    4.1668    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1394    3.4502    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  3  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 10 12  1  0     0  0
 21 24  1  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 24 26  2  0     0  0
  1  2  2  0     0  0
 24 27  2  0     0  0
  2  7  1  0     0  0
 25 28  1  0     0  0
 12 13  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 28 30  2  0     0  0
 14 15  2  0     0  0
 29 31  1  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  4  8  1  0     0  0
 13 17  1  0     0  0
 32 37  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.92811799269387

><pIC50 value against TTDC00166>
5.80966830182971

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDC00088>
6.02273378757271

><pIC50 value against TTDC00166>
5.51243743974362

$$$$

          11280715452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.66958622665081

><pIC50 value against TTDC00166>
6.78251605578609

$$$$

          11280715242D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
6.56066730616974

><pIC50 value against TTDC00166>
6.22914798835786

$$$$

  SciTegic01161211252D

 28 30  0  0  0  0            999 V2000
   -4.8920  -11.5361    0.0000 C   0  0
   -4.8932  -12.3637    0.0000 C   0  0
   -4.1803  -12.7766    0.0000 N   0  0
   -3.4609  -12.3632    0.0000 C   0  0
   -3.4641  -11.5321    0.0000 N   0  0
   -4.1823  -11.1233    0.0000 C   0  0
   -2.7461  -12.7750    0.0000 N   0  0
   -2.0320  -12.3619    0.0000 C   0  0
   -1.3195  -12.7787    0.0000 C   0  0
   -0.6060  -12.3662    0.0000 C   0  0
   -0.6062  -11.5403    0.0000 C   0  0
   -1.3261  -11.1287    0.0000 C   0  0
   -2.0367  -11.5435    0.0000 C   0  0
   -4.1861  -10.2983    0.0000 C   0  0
   -3.5195   -9.8097    0.0000 S   0  0
   -3.7779   -9.0260    0.0000 C   0  0
   -4.6031   -9.0301    0.0000 N   0  0
   -4.8543   -9.8159    0.0000 C   0  0
   -5.5733  -10.2208    0.0000 C   0  0
   -3.3686   -8.3096    0.0000 N   0  0
    0.1072  -11.1263    0.0000 O   0  0
    0.8227  -11.5371    0.0000 C   0  0
   -1.3298  -10.3037    0.0000 O   0  0
   -0.6172   -9.8880    0.0000 C   0  0
    0.1087  -12.7783    0.0000 O   0  0
    0.1090  -13.6033    0.0000 C   0  0
   -2.5436   -8.3060    0.0000 C   0  0
   -2.1342   -7.5898    0.0000 C   0  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
  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
 13  8  1  0
 27 28  1  0
M  END

><pIC50 value against TTDC00088>
6.33441900898205

><pIC50 value against TTDC00166>
5.91221858219046

$$$$

          11280715232D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    0.7125   -4.9000    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0500   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8125   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -3.9792    0.0000 S   0  0  0  0  0  0           0  0  0
    5.5875   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5917   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6375   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -5.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0875   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1000    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4917   -5.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    0.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6667   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -0.2750    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  8  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  4  2  0     0  0
  8 19  1  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12  2  2  0     0  0
 13 11  2  0     0  0
 14  9  1  0     0  0
 15 12  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18  7  1  0     0  0
 19 21  1  0     0  0
 20  1  1  0     0  0
 21 14  1  0     0  0
 22 18  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 23  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
 14 15  2  0     0  0
  5  6  2  0     0  0
 13 10  1  0     0  0
 28 27  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.30102999566398

><pIC50 value against TTDC00166>
5.24412514432751

$$$$

          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
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    4.8042    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.6625   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
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    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
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    4.0875   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
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    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
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  4  3  2  0     0  0
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  7  5  1  0     0  0
  8  7  2  0     0  0
  9 13  2  0     0  0
 10 12  1  0     0  0
 11  4  1  0     0  0
 12 16  1  0     0  0
 13  5  1  0     0  0
 14  2  1  0     0  0
 15  6  2  0     0  0
 16 20  2  0     0  0
 17 19  1  0     0  0
 18 11  1  0     0  0
 19 18  2  0     0  0
 20 18  1  0     0  0
 21 10  1  0     0  0
 22 10  1  0     0  0
 23 14  1  0     0  0
 24 14  1  0     0  0
 25 22  1  0     0  0
 26 21  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
  4  9  1  0     0  0
  8  6  1  0     0  0
 28 27  1  0     0  0
 17 12  2  0     0  0
 29 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.60906489289662

><pIC50 value against TTDC00166>
6.24412514432751

$$$$

  Mrv0541 04051115152D          

 21 23  0  0  0  0            999 V2000
   -2.6924   -0.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779   -1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635   -0.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6924    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -0.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3089    1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    0.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    0.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -2.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    0.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    1.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799   -1.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    0.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  1  6  1  0  0  0  0
  3  2  1  0  0  0  0
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  7 17  2  0  0  0  0
  9  8  2  0  0  0  0
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 10  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 13 19  1  0  0  0  0
 15 14  2  0  0  0  0
 14 18  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
5.30102999566398

><pIC50 value against TTDC00166>
6.10237290870956

$$$$

          11280715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.82390874094432

><pIC50 value against TTDC00166>
7.42021640338319

$$$$

          11280715182D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    2.9292    2.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417    0.8083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9292    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667    2.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2167    0.8083    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6542    3.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792    2.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792    0.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2167   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    3.6958    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.5000   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250    3.2833    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4917   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125    3.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    3.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
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  7  5  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 18  1  0     0  0
 14  9  1  0     0  0
 15 13  1  0     0  0
 16 12  2  0     0  0
 17 12  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 20  1  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 26 25  1  0     0  0
  6  2  1  0     0  0
 13 19  2  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.92081875395237

><pIC50 value against TTDC00166>
6.65757731917779

$$$$

          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
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   -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
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   -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
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   -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
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   -2.4625   -0.3417    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.0083    2.0208    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5375   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1500    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  9  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  8  2  0     0  0
 10  7  1  0     0  0
 11 13  2  0     0  0
 12 17  1  0     0  0
 13 15  1  0     0  0
 14  6  1  0     0  0
 15 16  1  0     0  0
 16  6  2  0     0  0
 17 15  2  0     0  0
 18  5  1  0     0  0
 19  9  1  0     0  0
 20 10  2  0     0  0
 21 10  1  0     0  0
 22  7  2  0     0  0
 23 14  2  0     0  0
 24 14  1  0     0  0
 25  3  1  0     0  0
 26 20  1  0     0  0
 27 21  1  0     0  0
 28 24  1  0     0  0
 29 23  1  0     0  0
 30 32  1  0     0  0
 31 34  1  0     0  0
 32 21  2  0     0  0
 33 20  1  0     0  0
 34 24  2  0     0  0
 35 23  1  0     0  0
  5  4  2  0     0  0
 33 30  2  0     0  0
 18 19  2  0     0  0
 35 31  2  0     0  0
 12 11  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.77185639240226

><pIC50 value against TTDC00166>
7.01772876696043

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -3.2070   -9.9005    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1882  -10.7277    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4637  -11.1232    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5054   -9.4707    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7803   -9.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7600  -10.6933    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9636  -10.9307    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4916  -10.2466    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9964   -9.5865    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3324  -10.2236    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7608   -8.7959    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0418   -8.6047    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2775   -7.8141    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0833   -7.6240    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3192   -6.8385    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7521   -6.2408    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0540   -6.4351    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2862   -7.2181    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9861   -5.4497    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2354   -4.6595    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1971   -5.2086    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7740   -5.6944    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9298   -9.5034    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9499   -8.6786    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6341   -9.9331    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6743   -8.2836    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.6944   -7.4589    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3785   -8.7134    0.0000 C   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  9 11  2  0     0  0
 23 24  1  0     0  0
 23 25  2  0     0  0
  1 23  1  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.72124639904717

><pIC50 value against TTDC00166>
7.79588001734407

$$$$

  SciTegic          2D

 24 26  0  0  0  0            999 V2000
   -2.8579    1.6500    0.0000 N   0  0
   -2.1434    1.2375    0.0000 S   0  0
   -2.5559    0.5230    0.0000 O   0  0
   -1.7309    1.9520    0.0000 O   0  0
   -1.4289    0.8250    0.0000 C   0  0
   -0.7145    1.2375    0.0000 C   0  0
    0.0000    0.8250    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.7145   -0.4125    0.0000 N   0  0
    0.7145   -1.2375    0.0000 C   0  0
    1.3819   -1.7224    0.0000 C   0  0
    1.1270   -2.5070    0.0000 C   0  0
    0.3020   -2.5070    0.0000 N   0  0
    0.0470   -1.7224    0.0000 N   0  0
    1.6119   -3.1745    0.0000 C   0  0
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    2.9173   -3.7557    0.0000 C   0  0
    2.5817   -4.5094    0.0000 C   0  0
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    1.7613   -4.5956    0.0000 C   0  0
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    1.2763   -3.9282    0.0000 C   0  0
   -0.7145   -0.4125    0.0000 C   0  0
   -1.4289    0.0000    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
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 15 22  1  0
  8 23  1  0
 23 24  2  0
  5 24  1  0
M  END

><pIC50 value against TTDC00088>
7.89962945488244

><pIC50 value against TTDC00166>
6.69897000433602

$$$$

  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
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   -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
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    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
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    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
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   -1.4117    2.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  0  0  0  0
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 10  2  1  0  0  0  0
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 10  9  2  0  0  0  0
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 14 13  2  0  0  0  0
 18 13  1  0  0  0  0
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 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 TTDC00088>
7.31875876262441

><pIC50 value against TTDC00166>
7.2839966563652

$$$$

          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
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    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
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    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
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    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 TTDC00088>
6.16749108729376

><pIC50 value against TTDC00166>
6.60205999132796

$$$$

          11280715102D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    7.9042   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -7.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -7.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6792   -6.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792   -6.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1667   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -5.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9542   -8.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7667   -7.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792   -4.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3417   -7.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -7.7917    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.6292   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042   -9.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542   -8.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -3.9000    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  9  1  0     0  0
  8  3  1  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 10  1  0     0  0
 14 16  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17 14  1  0     0  0
 18 11  1  0     0  0
 19 11  1  0     0  0
 20 13  1  0     0  0
 21 13  1  0     0  0
 22 21  1  0     0  0
 23 20  1  0     0  0
  8  6  2  0     0  0
  4  7  2  0     0  0
 23 22  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.04575749056067

><pIC50 value against TTDC00166>
5.61978875828839

$$$$

          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 TTDC00088>
7.20760831050175

><pIC50 value against TTDC00166>
6.66958622665081

$$$$

  SciTegic11161115462D

 24 26  0  0  0  0            999 V2000
    3.7000  -23.7785    0.0000 N   0  0
    4.3606  -24.2736    0.0000 C   0  0
    4.0895  -25.0537    0.0000 C   0  0  1  0  0  0
    3.2671  -25.0422    0.0000 C   0  0  2  0  0  0
    3.0250  -24.2530    0.0000 C   0  0
    2.7729  -25.6970    0.0000 O   0  0
    4.5615  -25.7253    0.0000 O   0  0
    3.7125  -22.9577    0.0000 C   0  0
    0.8568  -20.4851    0.0000 N   0  0
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    1.5710  -21.7233    0.0000 C   0  0
    2.2881  -21.3120    0.0000 C   0  0
    2.2852  -20.4814    0.0000 N   0  0
    1.5693  -20.0702    0.0000 C   0  0
    1.5668  -19.2452    0.0000 N   0  0
    2.9961  -21.7205    0.0000 C   0  0
    2.9960  -22.5467    0.0000 C   0  0
    4.4263  -22.5443    0.0000 C   0  0
    4.4224  -21.7150    0.0000 C   0  0
    3.7070  -21.3095    0.0000 C   0  0
    3.7034  -20.4845    0.0000 O   0  0
    0.1449  -21.7232    0.0000 N   0  0
   -0.5662  -21.3131    0.0000 C   0  0
    0.1453  -22.5441    0.0000 C   0  0
  1  5  1  0
 12 13  1  0
  4  6  1  1
 13 14  2  0
 14  9  1  0
  3  7  1  6
 14 15  1  0
  1  8  1  0
 16 17  2  0
 17  8  1  0
  1  2  1  0
  8 18  2  0
  2  3  1  0
 18 19  1  0
  9 10  2  0
 19 20  2  0
 20 16  1  0
 12 16  1  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 10 22  1  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 22 24  1  0
M  END

><pIC50 value against TTDC00088>
6.60205999132796

><pIC50 value against TTDC00166>
6.55284196865778

$$$$

  CDK    9/16/09,9:55

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.5986   -8.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974   -9.0190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -9.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287   -9.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258   -8.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104   -7.7789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160   -7.7793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304   -8.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448   -7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587   -8.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2142  -12.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9715  -10.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6889  -10.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015  -10.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167  -10.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255  -11.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129  -11.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914  -11.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8438  -11.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363  -10.2529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438   -9.4299    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  1  0  0  0  0 
  3 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  6  1  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
  1  7  1  0  0  0  0 
 26 31  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 29 32  1  0  0  0  0 
  7  8  1  0  0  0  0 
 12 33  1  0  0  0  0 
  4 34  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
9

><pIC50 value against TTDC00166>
7.92081875395237

$$$$

          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
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    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 TTDC00088>
7.88605664769316

><pIC50 value against TTDC00166>
7.76955107862173

$$$$

  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
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 20 21  1  0
 10 11  1  0
  8 22  1  0
  1 10  1  0
 22 23  1  0
 23 24  1  0
  4  5  2  0
 23 25  2  0
M  END

><pIC50 value against TTDC00088>
7.42021640338319

><pIC50 value against TTDC00166>
6.45345733652187

$$$$

  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
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   -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
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    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
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  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
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 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
8.39794000867204

><pIC50 value against TTDC00166>
8.39794000867204

$$$$

  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
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   -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
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 13 19  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
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 14 20  1  0
  2  3  1  0
 14 21  1  0
 22 23  1  0
  5  6  2  0
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 10 11  1  0
 11 12  1  0
 12  8  2  0
  6  1  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 17 22  1  0
M  END

><pIC50 value against TTDC00088>
5.18722029299104

><pIC50 value against TTDC00166>
5.25367723491005

$$$$

  SciTegic05311213042D

 28 31  0  0  0  0            999 V2000
    2.4969   -2.4887    0.0000 S   0  0
    0.4412   -6.5836    0.0000 C   0  0
   -0.3454   -6.8458    0.0000 C   0  0
    0.9281   -7.2536    0.0000 C   0  0
    2.7508   -1.7021    0.0000 N   0  0
    0.4494   -7.9195    0.0000 N   0  0
   -0.3371   -7.6698    0.0000 C   0  0
    0.6909   -5.8054    0.0000 C   0  0
   -1.0570   -6.4338    0.0000 C   0  0
    3.5623   -1.5398    0.0000 C   0  0
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    2.2472   -3.2752    0.0000 C   0  0
   -1.2318   -5.6223    0.0000 S   0  0
   -2.0558   -5.5432    0.0000 C   0  0
   -1.7811   -6.8458    0.0000 C   0  0
    3.2877   -2.7009    0.0000 O   0  0
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    3.8203   -0.7533    0.0000 N   0  0
    1.7521   -7.2453    0.0000 O   0  0
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   -1.7686   -7.6781    0.0000 C   0  0
    1.4399   -3.4500    0.0000 C   0  0
    2.8008   -3.8869    0.0000 C   0  0
    4.1075   -2.1516    0.0000 N   0  0
    1.7479   -4.8441    0.0000 C   0  0
    2.5511   -4.6693    0.0000 C   0  0
    1.1902   -4.2365    0.0000 C   0  0
  2  8  2  0
  3  2  1  0
  4  2  1  0
  5  1  1  0
  6  4  1  0
  7  3  2  0
  8 18  1  0
  9  3  1  0
 10  5  1  0
 11 15  1  0
 12  1  1  0
 13  9  1  0
 14 13  1  0
 15  9  2  0
 16  1  2  0
 17  1  2  0
 18 26  1  0
 19 10  2  0
 20  4  2  0
 21  7  1  0
 22 15  1  0
 23 12  2  0
 24 12  1  0
 25 10  1  0
 26 27  1  0
 27 24  2  0
 28 23  1  0
 28 26  2  0
  7  6  1  0
 22 21  2  0
 14 11  2  0
M  END

><pIC50 value against TTDC00088>
8.48148606012211

><pIC50 value against TTDC00166>
7.34678748622466

$$$$

  Mrv0541 04051115152D          

 18 19  0  0  0  0            999 V2000
    0.6397   -1.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    0.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    1.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    1.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    2.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    3.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0748    1.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -0.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7892   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -2.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -2.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -2.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 17  1  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5 10  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 12  1  0  0  0  0
 14 11  2  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
5.88605664769316

><pIC50 value against TTDC00166>
5.60205999132796

$$$$

          08180812492D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   12.3680  -24.0964    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3868  -24.9235    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1113  -25.3190    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0696  -23.6666    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7947  -24.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8150  -24.8891    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6114  -25.1266    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0834  -24.4425    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5786  -23.7823    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9074  -24.4194    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8142  -22.9917    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6168  -22.8005    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8525  -22.0099    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6583  -21.8198    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8942  -21.0343    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3271  -20.4367    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5210  -20.6309    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2888  -21.4139    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5611  -19.6456    0.0000 S   0  0  3  0  0  0           0  0  0
   16.8104  -18.8553    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7721  -19.4044    0.0000 O   0  0  0  0  0  0           0  0  0
   17.3490  -19.8902    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6437  -23.7014    0.0000 S   0  0  3  0  0  0           0  0  0
   10.9250  -23.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2403  -24.4211    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0509  -22.9839    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  1 23  1  0     0  0
  9 11  2  0     0  0
 23 24  1  0     0  0
 23 25  2  0     0  0
 11 12  1  0     0  0
 23 26  2  0     0  0
M  END

><pIC50 value against TTDC00088>
7.82390874094432

><pIC50 value against TTDC00166>
6.88605664769316

$$$$

          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
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    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
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   -3.2750    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3500    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5083    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  8  1  0     0  0
  5 10  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  5  1  0     0  0
 10 18  1  0     0  0
 11  3  1  0     0  0
 12  6  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15  7  1  0     0  0
 16 23  1  0     0  0
 17 22  2  0     0  0
 18 15  1  0     0  0
 19 24  1  0     0  0
 20 13  2  0     0  0
 21 12  2  0     0  0
 22 21  1  0     0  0
 23 19  1  0     0  0
 24 17  1  0     0  0
 25 16  1  0     0  0
 26 25  1  0     0  0
 27 14  1  0     0  0
 28 14  1  0     0  0
 29 14  1  0     0  0
 30 16  1  0     0  0
 31 16  1  0     0  0
  7 11  2  0     0  0
 20 17  1  0     0  0
  4  9  2  0     0  0
M  END

><pIC50 value against TTDC00088>
8.52287874528034

><pIC50 value against TTDC00166>
7.74472749489669

$$$$

          08180812492D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    4.5430  -16.5047    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5618  -17.3319    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2863  -17.7274    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2446  -16.0749    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9697  -16.4666    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9900  -17.2974    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7864  -17.5349    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2584  -16.8508    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7536  -16.1907    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0824  -16.8278    0.0000 O   0  0  0  0  0  0           0  0  0
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    8.5021  -12.8450    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.4969  -14.8572    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4745  -14.0325    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1768  -13.6039    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1548  -12.7800    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4289  -12.3862    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7236  -12.8224    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7491  -13.6449    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4054  -11.5615    0.0000 O   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  4 23  1  0     0  0
  9 11  2  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  1  2  2  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.92081875395237

><pIC50 value against TTDC00166>
6.82390874094432

$$$$

          11280715192D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    6.2875   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0542   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -2.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7167   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.1542    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4125   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -5.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3667   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9000   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -2.8917    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  4  1  0     0  0
  7  2  2  0     0  0
  8  7  1  0     0  0
  9 10  2  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13  5  2  0     0  0
 14  4  2  0     0  0
 15 11  1  0     0  0
 16  8  1  0     0  0
 17 15  1  0     0  0
 18 10  1  0     0  0
 19 16  1  0     0  0
 20 11  2  0     0  0
 21 24  1  0     0  0
 22 26  1  0     0  0
 23 15  2  0     0  0
 24 19  1  0     0  0
 25 21  1  0     0  0
 26 18  2  0     0  0
 27 20  1  0     0  0
 28 27  2  0     0  0
  6  5  1  0     0  0
  8  9  1  0     0  0
 28 23  1  0     0  0
 12 22  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.36653154442041

><pIC50 value against TTDC00166>
6.15490195998574

$$$$

  SciTegic06141115222D

 27 30  0  0  0  0            999 V2000
    7.3182   -5.0084    0.0000 N   0  0
    8.6761   -4.5114    0.0000 N   0  0
    7.8567   -4.3719    0.0000 C   0  0
    7.6143   -5.7955    0.0000 C   0  0
    8.4269   -5.9254    0.0000 C   0  0
    8.9515   -5.2950    0.0000 C   0  0
    8.5509   -6.7471    0.0000 N   0  0
    7.2342   -6.5272    0.0000 N   0  0
    7.8161   -7.1117    0.0000 C   0  0
    4.2926   -3.0198    0.0000 S   0  3
    7.5682   -3.5903    0.0000 N   0  0
    9.7709   -5.4345    0.0000 O   0  0
    5.1113   -3.1635    0.0000 C   0  0
    4.6432   -2.2619    0.0000 O   0  5
    5.6415   -2.5256    0.0000 C   0  0
    5.3992   -3.9492    0.0000 C   0  0
    6.7502   -3.4426    0.0000 C   0  0
   10.3053   -4.7973    0.0000 C   0  0
    6.4610   -2.6651    0.0000 C   0  0
    6.2200   -4.0805    0.0000 C   0  0
    3.6153   -3.4965    0.0000 C   0  0
   10.0175   -4.0116    0.0000 C   0  0
   10.5559   -3.3751    0.0000 C   0  0
    9.1981   -3.8721    0.0000 C   0  0
    8.9178   -3.0919    0.0000 C   0  0
   10.2570   -2.6045    0.0000 C   0  0
    9.4376   -2.4650    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  1  1  0
  5  4  2  0
  6  5  1  0
  7  5  1  0
  8  4  1  0
  9  8  2  0
 10 13  1  0
 11  3  1  0
 12  6  1  0
 13 16  2  0
 14 10  1  0
 15 19  2  0
 16 20  1  0
 17 11  1  0
 18 12  1  0
 19 17  1  0
 20 17  2  0
 21 10  1  0
 22 18  1  0
 23 22  1  0
 24 22  1  0
 25 24  1  0
 26 23  1  0
 27 25  1  0
  9  7  1  0
  6  2  2  0
 15 13  1  0
 26 27  1  0
M  CHG  2  10   1  14  -1
M  END

><pIC50 value against TTDC00088>
7

><pIC50 value against TTDC00166>
6.69897000433602

$$$$

  CDK    9/16/09,10:4

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

><pIC50 value against TTDC00088>
6.01772876696043

><pIC50 value against TTDC00166>
5.20760831050175

$$$$

          11280715442D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
7.16749108729376

><pIC50 value against TTDC00166>
6.32330639037513

$$$$

          11280714582D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
8.52287874528034

><pIC50 value against TTDC00166>
7.52287874528034

$$$$

  CDK    9/16/09,9:45

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

><pIC50 value against TTDC00088>
7.23657200643706

><pIC50 value against TTDC00166>
6.17069622716898

$$$$

  CDK    9/16/09,9:45

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

><pIC50 value against TTDC00088>
6.88941028970075

><pIC50 value against TTDC00166>
5.99353395775077

$$$$

  CDK    9/16/09,9:55

 32 35  0  0  0  0  0  0  0  0999 V2000
   -0.9206    2.8647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512    1.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    2.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022    2.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -0.6084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    0.6008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539    1.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    1.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637    2.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721    2.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227    1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524    0.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232    0.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    0.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787   -0.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7036   -0.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802   -1.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -2.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043   -2.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -1.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -3.4960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711   -3.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    2.1200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
  2 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  2  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  2  0  0  0  0 
 22 17  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 23  1  0  0  0  0 
 11  7  1  0  0  0  0 
 23 24  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 10 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 11 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 25  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  6  0  0  0 
  4  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 13 15  1  0  0  0  0 
  5 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00166>
8.69897000433602

$$$$

          08180812492D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    3.1135  -24.0023    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1323  -24.8294    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8568  -25.2249    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8151  -23.5725    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5400  -23.9642    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5603  -24.7949    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3568  -25.0324    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8286  -24.3484    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3239  -23.6883    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6525  -24.3254    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5595  -22.8977    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3620  -22.7065    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5976  -21.9160    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4034  -21.7259    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6392  -20.9405    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0722  -20.3430    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2662  -20.5371    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0341  -21.3201    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3062  -19.5519    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5554  -18.7617    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5173  -19.3109    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0940  -19.7965    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7924  -22.7476    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0671  -22.3547    0.0000 O   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  8 10  2  0     0  0
 19 22  2  0     0  0
  5  6  1  0     0  0
  9 11  2  0     0  0
 23 24  1  0     0  0
  4 23  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.26760624017703

><pIC50 value against TTDC00166>
5.76955107862173

$$$$
