
          11280715502D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    2.3148  -21.0987    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3159  -20.2726    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6022  -19.8603    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8869  -20.2731    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8897  -21.1023    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6040  -21.5109    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1717  -19.8617    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1768  -21.5175    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0307  -19.8607    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0319  -19.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7456  -20.2735    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7438  -18.6205    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4591  -19.0297    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4640  -19.8561    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2515  -20.1069    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7334  -19.4354    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2436  -18.7697    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5584  -19.4306    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4940  -17.9836    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2999  -17.8074    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9122  -18.3536    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6242  -17.9369    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1704  -19.0367    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6270  -17.0496    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4485  -17.1314    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9282  -16.4618    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5876  -15.7150    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7626  -15.6348    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2865  -16.3024    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  4  7  1  0     0  0
  3  4  2  0     0  0
  5  8  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 13  1  0     0  0
 16 18  2  0     0  0
  2  9  1  0     0  0
 17 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 10  9  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 22 25  1  0     0  0
 24 20  1  0     0  0
  9 11  1  0     0  0
  7 23  1  0     0  0
 11 14  2  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 13 12  2  0     0  0
 25 26  2  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 27 28  2  0     0  0
  6  1  1  0     0  0
 28 29  1  0     0  0
 29 24  2  0     0  0
M  END

><pIC50 value against TTDS00247>
5.62397081827182

><pIC50 value against TTDC00166>
6.3429441471429

$$$$

  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 TTDS00247>
5.21467016498923

><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
    3.4875   -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 TTDS00247>
6.65757731917779

><pIC50 value against TTDC00166>
5.52287874528034

$$$$

  SciTegic02211115552D

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

><pIC50 value against TTDS00247>
5.88272870434424

><pIC50 value against TTDC00166>
5.28149831113273

$$$$

          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 TTDS00247>
9.08092190762393

><pIC50 value against TTDC00166>
9.39794000867204

$$$$

  CDK    5/12/10,14:52

 31 35  0  0  0  0  0  0  0  0999 V2000
    3.6411    1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888    1.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826    2.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    2.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    1.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793    0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355   -0.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063    0.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298    0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017   -1.3067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -0.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    0.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413   -0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505    1.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778    1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989    1.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952    0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5045   -0.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 10  1  0  0  0  0 
  4  1  2  0  0  0  0 
 20 21  1  1  0  0  0 
 10  7  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 22  2  0  0  0  0 
  5  2  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 26  2  0  0  0  0 
 11 12  1  0  0  0  0 
 25 24  2  0  0  0  0 
 24 11  1  0  0  0  0 
  1  6  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  2  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 14 15  2  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  3  4  1  0  0  0  0 
 29 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.31875876262441

><pIC50 value against TTDC00166>
7.65757731917779

$$$$

  CDK    5/12/10,14:52

 30 34  0  0  0  0  0  0  0  0999 V2000
   15.1361    1.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7836    1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3776    2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526    2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3597    1.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5396    1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2742    0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9304   -0.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6011    0.4360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5632    0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655    0.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2816    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2782   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9936   -1.2113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   -0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7055    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9896    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4188    0.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1364    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8498    0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8456    1.2817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5678    1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8525    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1376    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1379    1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4176    1.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966    1.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4212    0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 10  1  0  0  0  0 
  4  1  2  0  0  0  0 
 20 21  1  1  0  0  0 
 10  7  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 22  2  0  0  0  0 
  5  2  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 26  2  0  0  0  0 
 11 12  1  0  0  0  0 
 25 24  2  0  0  0  0 
 24 11  1  0  0  0  0 
  1  6  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  2  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 14 15  2  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.69897000433602

><pIC50 value against TTDC00166>
7

$$$$

          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 TTDS00247>
8.69897000433602

><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 TTDS00247>
5.73518217699046

><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 TTDS00247>
5.30980391997149

><pIC50 value against TTDC00166>
5.34678748622466

$$$$

          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 TTDS00247>
5.06803388527183

><pIC50 value against TTDC00166>
6.58502665202918

$$$$

  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 TTDS00247>
5.26760624017703

><pIC50 value against TTDC00166>
6.85698519974591

$$$$

          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 TTDS00247>
5.10790539730952

><pIC50 value against TTDC00166>
5.36653154442041

$$$$

  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 TTDS00247>
8.31966448658544

><pIC50 value against TTDC00166>
8.49485002168009

$$$$

          11280715542D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00247>
6.14874165128093

><pIC50 value against TTDC00166>
5.79588001734407

$$$$

  Mrv0541 04051115152D          

 21 24  0  0  0  0            999 V2000
   -0.4197    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    0.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175    1.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    2.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    2.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -2.1131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -2.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    0.6738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027    1.3883    0.0000 O   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  8  1  0  0  0  0
  9  2  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  9  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  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
 14 18  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
 20 21  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.36653154442041

><pIC50 value against TTDC00166>
7.74472749489669

$$$$

  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 TTDS00247>
6.03151705144607

><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
   -1.5489   -1.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108   -2.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498   -1.2507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -0.0132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -1.2507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -0.8382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8081   -1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225   -0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    0.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  7  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 17 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 14 13  1  0  0  0  0
 17 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.61978875828839

><pIC50 value against TTDC00166>
8.39794000867204

$$$$
