
          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 TTDR00538>
5.77469071827414

><pIC50 value against TTDC00166>
6.22184874961636

$$$$

          11280715232D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -6.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  2  1  0     0  0
  5  6  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9 11  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14 10  1  0     0  0
 15 13  1  0     0  0
 16 15  1  0     0  0
 17 14  1  0     0  0
 18 19  2  0     0  0
 19 12  1  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  6  9  1  0     0  0
  3  5  1  0     0  0
 15 20  2  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.52287874528034

><pIC50 value against TTDC00166>
5.13076828026902

$$$$

          11280715222D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.5167   -6.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -6.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  2  0     0  0
  5  6  2  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  1  1  0     0  0
  9 11  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14 10  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17 21  1  0     0  0
 18 15  1  0     0  0
 19 16  2  0     0  0
 20 16  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 17  1  0     0  0
 24 25  2  0     0  0
 25 12  1  0     0  0
 26 24  1  0     0  0
 27 23  1  0     0  0
  6  9  1  0     0  0
  3  5  1  0     0  0
 15 26  2  0     0  0
 22 17  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.15490195998574

><pIC50 value against TTDC00166>
5.30102999566398

$$$$

  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
    7.2630   -2.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.5321   -6.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890   -5.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -4.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -4.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -4.4683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104   -3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   -3.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026   -3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551   -2.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975   -1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 
  8  9  1  0  0  0  0 
  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 
 20 21  1  0  0  0  0 
 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 
 25 26  1  0  0  0  0 
 26 28  2  0  0  0  0 
 27 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 27 28  1  0  0  0  0 
 15 16  1  0  0  0  0 
 28 29  1  0  0  0  0 
 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 TTDR00538>
6.0268721464003

><pIC50 value against TTDC00166>
6.49485002168009

$$$$

          11280715222D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -5.2125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  9  1  0     0  0
 12  7  1  0     0  0
 13 12  2  0     0  0
 14 10  1  0     0  0
 15 13  1  0     0  0
 16 15  1  0     0  0
 17 14  1  0     0  0
 18 19  2  0     0  0
 19 12  1  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  4  5  2  0     0  0
  8 11  2  0     0  0
 15 20  2  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.06048074738138

><pIC50 value against TTDC00166>
5.04575749056067

$$$$

          11280715402D 1   1.00000     0.00000     0

 27 30  0     1  0            999 V2000
    3.3792    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9542    0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9500   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625    0.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1542   -1.0625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6417   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    1.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2375   -1.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792    2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -0.8125    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5250    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833    0.4250    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1833    1.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917    3.7333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.8125    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125    2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  7  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  1     0  0
 15 14  1  0     0  0
 16 13  1  0     0  0
 17  8  1  0     0  0
 18 15  1  0     0  0
 18 19  1  1     0  0
 20 16  1  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 23 12  1  0     0  0
 24 14  1  0     0  0
 25 21  1  0     0  0
 26 22  1  0     0  0
 27 17  1  0     0  0
  9  8  1  0     0  0
  6  4  2  0     0  0
 25 16  2  0     0  0
 26 18  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.27572413039921

><pIC50 value against TTDC00166>
6.92081875395237

$$$$

  SciTegic07111213582D

 22 24  0  0  0  0            999 V2000
   -2.5932   -0.7229    0.0000 C   0  0
   -1.8788   -1.1354    0.0000 C   0  0
   -1.1643   -0.7229    0.0000 C   0  0
   -1.1643    0.1021    0.0000 C   0  0
   -1.8788    0.5146    0.0000 C   0  0
   -2.5932    0.1021    0.0000 C   0  0
   -0.4498   -1.1354    0.0000 C   0  0
    0.2647   -0.7229    0.0000 C   0  0
    0.2647    0.1021    0.0000 C   0  0
    0.9791    0.5146    0.0000 C   0  0
    0.9791    1.3396    0.0000 C   0  0
    1.6936    1.7521    0.0000 C   0  0
    2.4081    1.3396    0.0000 C   0  0
    2.4081    0.5146    0.0000 C   0  0
    1.6936    0.1021    0.0000 C   0  0
   -0.4498    0.5146    0.0000 O   0  0
   -0.4498   -1.9604    0.0000 O   0  0
    3.1225    0.1021    0.0000 O   0  0
    3.1225    1.7521    0.0000 O   0  0
    0.9791   -1.1354    0.0000 O   0  0
   -3.3077    0.5146    0.0000 O   0  0
   -1.8788   -1.9604    0.0000 O   0  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  2 22  1  0
  3  4  2  0
  3  7  1  0
  4  5  1  0
  4 16  1  0
  5  6  2  0
  6 21  1  0
  8  7  1  0
  7 17  2  0
  8  9  2  0
  8 20  1  0
  9 10  1  0
  9 16  1  0
 10 11  2  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 19  1  0
 14 15  2  0
 14 18  1  0
M  END

><pIC50 value against TTDR00538>
6.04575749056067

><pIC50 value against TTDC00166>
6.34678748622466

$$$$

          11280715222D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6125   -5.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15 12  2  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 23  2  0     0  0
 21 22  2  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
  5  6  2  0     0  0
  7 11  1  0     0  0
 17 25  2  0     0  0
 16 24  2  0     0  0
M  END

><pIC50 value against TTDR00538>
9

><pIC50 value against TTDC00166>
5.52287874528034

$$$$

          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 TTDR00538>
5.07572071393812

><pIC50 value against TTDC00166>
8.31875876262441

$$$$

          11280715232D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -6.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.5792   -7.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -8.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  2  0     0  0
  5  6  2  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  1  1  0     0  0
  9 11  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14 10  1  0     0  0
 15 13  1  0     0  0
 16 17  2  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
 21 23  2  0     0  0
 22 25  2  0     0  0
 23 12  1  0     0  0
 24 21  1  0     0  0
 25 17  1  0     0  0
 26 22  1  0     0  0
 27 20  1  0     0  0
  6  9  1  0     0  0
  3  5  1  0     0  0
 15 24  2  0     0  0
 18 26  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.09691001300806

><pIC50 value against TTDC00166>
5.50863830616573

$$$$

          11280715232D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -3.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    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  2  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12 17  2  0     0  0
 13  9  1  0     0  0
 14 12  1  0     0  0
 15 13  2  0     0  0
 16  8  1  0     0  0
 17 21  1  0     0  0
 18 20  2  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 21 16  2  0     0  0
 22 19  1  0     0  0
 23 24  2  0     0  0
 24 13  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 23  1  0     0  0
  5  6  2  0     0  0
 12 18  1  0     0  0
  7 11  1  0     0  0
 19 27  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.53760200210104

><pIC50 value against TTDC00166>
6.45593195564972

$$$$

          05080814032D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    0.0622   -8.5970    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7793   -8.1834    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7764   -7.3521    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0604   -6.9427    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6531   -8.1838    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6519   -7.3588    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4361   -7.1027    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9221   -7.7694    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4381   -8.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0566   -6.1170    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7698   -5.7009    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4845   -6.1153    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4719   -4.4640    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7622   -4.8818    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1938   -4.8734    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1966   -5.6957    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9796   -5.9472    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4607   -5.2803    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9751   -4.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2276   -3.8305    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0346   -3.6561    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5840   -4.2696    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3904   -4.0956    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6435   -3.3088    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0841   -2.6957    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2798   -2.8729    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9446   -4.7076    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.6900   -6.3171    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4974   -6.1442    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7531   -5.3601    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5564   -5.1860    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1133   -5.7962    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.8610   -6.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0517   -6.7603    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9129   -5.6202    0.0000 N   0  0  0  0  0  0           0  0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
 23 27  1  0     0  0
  5  1  1  0     0  0
  7 28  1  0     0  0
 15 13  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  3  4  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.45593195564972

><pIC50 value against TTDC00166>
5.72124639904717

$$$$

  Mrv0541 04051115152D          

 34 38  0  0  0  0            999 V2000
    2.0846   -3.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -2.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -2.0265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -0.9504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -0.6386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -1.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150   -2.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225   -3.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -3.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943   -0.5931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089   -1.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    0.0824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    2.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835    2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489    1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    2.9904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311    3.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    4.4444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    5.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  3  1  0  0  0  0
  5  6  2  0  0  0  0
 10  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 29 28  1  0  0  0  0
 34 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

><pIC50 value against TTDR00538>
5.51300311156818

><pIC50 value against TTDC00166>
6.40011692792631

$$$$

          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 TTDR00538>
7.30980391997149

><pIC50 value against TTDC00166>
9.39794000867204

$$$$

          11280715232D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.9500   -5.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8000   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14 12  2  0     0  0
 15 14  1  0     0  0
 16 13  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 22  2  0     0  0
 22 12  1  0     0  0
 23 21  1  0     0  0
 24 20  1  0     0  0
  2  5  1  0     0  0
 11  7  1  0     0  0
 16 24  2  0     0  0
 15 23  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.58502665202918

><pIC50 value against TTDC00166>
6.69897000433602

$$$$

  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 TTDR00538>
6.00480370840282

><pIC50 value against TTDC00166>
6.41793663708829

$$$$

          11280715222D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16 13  1  0     0  0
 17 20  1  0     0  0
 18 17  1  0     0  0
 19 14  1  0     0  0
 20 15  2  0     0  0
 21 16  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
 24 22  1  0     0  0
  2  5  1  0     0  0
 11  7  1  0     0  0
 19 17  2  0     0  0
 16 24  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.69897000433602

><pIC50 value against TTDC00166>
5.34678748622466

$$$$

          11280715222D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -3.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -3.8042    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  2  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  8  1  0     0  0
 15 13  1  0     0  0
 16 20  1  0     0  0
 17 15  1  0     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 16  1  0     0  0
 23 24  2  0     0  0
 24 12  1  0     0  0
 25 23  1  0     0  0
 26 22  1  0     0  0
  5  6  2  0     0  0
 16 21  2  0     0  0
  7 11  1  0     0  0
 15 25  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.52287874528034

><pIC50 value against TTDC00166>
5.23657200643706

$$$$

          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 TTDR00538>
5.33724216831843

><pIC50 value against TTDC00166>
7

$$$$

          11280715222D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.9417   -4.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16 13  1  0     0  0
 17 18  1  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
 24 22  1  0     0  0
  2  5  1  0     0  0
 11  7  1  0     0  0
 19 17  2  0     0  0
 16 24  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.22184874961636

><pIC50 value against TTDC00166>
6.58502665202918

$$$$

  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 TTDR00538>
5.11918640771921

><pIC50 value against TTDC00166>
7.52287874528034

$$$$

          11280715402D 1   1.00000     0.00000     0

 27 30  0     1  0            999 V2000
    3.7167   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -2.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2917   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2917   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5000   -2.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9792   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -2.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -0.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8625   -2.3417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7250    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -2.7542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4375    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -3.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7542   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    2.1958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1542    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  7  2  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12 10  1  1     0  0
 13 11  1  0     0  0
 14 13  2  0     0  0
 15 12  1  0     0  0
 16 14  1  0     0  0
 15 17  1  1     0  0
 18  8  1  0     0  0
 19 16  1  0     0  0
 20 21  2  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 20  1  0     0  0
 24 15  1  0     0  0
 25 18  1  0     0  0
 26 22  1  0     0  0
 27 26  1  0     0  0
  9  8  1  0     0  0
  6  4  2  0     0  0
 23 16  2  0     0  0
 27 24  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.69897000433602

><pIC50 value against TTDC00166>
7.60205999132796

$$$$

          11280715232D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6125   -5.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15 12  2  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 23  2  0     0  0
 21 22  2  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
 26 19  1  0     0  0
  5  6  2  0     0  0
  7 11  1  0     0  0
 17 25  2  0     0  0
 16 24  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.09691001300806

><pIC50 value against TTDC00166>
5.36653154442041

$$$$

          11280715222D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  4  1  0     0  0
 13 11  2  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 17  2  0     0  0
 17 11  1  0     0  0
 18 12  2  0     0  0
 19 12  1  0     0  0
 20 16  1  0     0  0
 21 19  2  0     0  0
 22 18  1  0     0  0
 23 21  1  0     0  0
  2  5  1  0     0  0
 10  7  1  0     0  0
 22 23  2  0     0  0
 14 20  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.72124639904717

><pIC50 value against TTDC00166>
5.55284196865778

$$$$

  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
   -2.7705   -2.0495    0.0000 C   0  0
   -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
    0.1128   -5.6299    0.0000 C   0  0
    0.9370   -5.6315    0.0000 C   0  0
    1.3514   -4.9171    0.0000 C   0  0
    0.9356   -4.1996    0.0000 C   0  0
    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
 12 13  1  0
 27 29  2  0
 14 10  1  0
 28 30  1  0
 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 TTDR00538>
6.99396204500268

><pIC50 value against TTDC00166>
8.49485002168009

$$$$

          11280715222D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -5.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.8000   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14 12  2  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 22  2  0     0  0
 22 12  1  0     0  0
 23 21  1  0     0  0
 24 20  1  0     0  0
  2  5  1  0     0  0
 11  7  1  0     0  0
 15 24  2  0     0  0
 16 23  2  0     0  0
M  END

><pIC50 value against TTDR00538>
8.30102999566398

><pIC50 value against TTDC00166>
6.16749108729376

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDR00538>
6.13906337929991

><pIC50 value against TTDC00166>
6.45345733652187

$$$$
