
  CDK    9/16/09,9:19

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

><pIC50 value against TTDC00166>
6.74472749489669

><pIC50 value against TTDC00077>
5.92081875395237

$$$$

          02060813482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00166>
7.09691001300806

><pIC50 value against TTDC00077>
5.76955107862173

$$$$

  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 TTDC00166>
6.49485002168009

><pIC50 value against TTDC00077>
6.06550154875643

$$$$

  SciTegic12111210002D

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

><pIC50 value against TTDC00166>
7.52287874528034

><pIC50 value against TTDC00077>
6.05060999335509

$$$$

          02060813482D 1   1.00000     0.00000     0

 27 31  0     1  0            999 V2000
    7.6736   -3.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6724   -4.7607    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1008   -3.9297    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3855   -3.5206    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1037   -4.7602    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3837   -5.1707    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -5.9948    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0930   -6.4147    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8129   -6.0043    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8192   -5.1739    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3830   -2.6956    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6673   -2.2852    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5812   -1.4654    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7737   -1.2963    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3634   -2.0120    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9173   -2.6234    0.0000 S   0  0  0  0  0  0           0  0  0
    8.1935   -0.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5431   -2.1008    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0562   -1.4348    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9661   -0.6170    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3001   -1.1039    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4800   -1.1940    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9956   -0.5277    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1763   -0.6174    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8435   -1.3732    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3362   -2.0403    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1538   -1.9472    0.0000 C   0  0  0  0  0  0           0  0  0
  5  3  1  0     0  0
  1  2  2  0     0  0
  3  4  2  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 12  1  0     0  0
  4  1  1  0     0  0
 13 17  2  0     0  0
  5 10  1  0     0  0
 15 18  1  0     0  0
  6  7  1  0     0  0
 19 18  1  1     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
 19 21  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 21 22  1  6     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
  4 11  1  0     0  0
 23 24  1  0     0  0
  2  6  1  0     0  0
 24 25  2  0     0  0
 11 12  2  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
M  END

><pIC50 value against TTDC00166>
7.69897000433602

><pIC50 value against TTDC00077>
6.31875876262441

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00166>
9.39794000867204

><pIC50 value against TTDC00077>
10.0969100130081

$$$$

  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 TTDC00166>
7

><pIC50 value against TTDC00077>
5.21467016498923

$$$$

          11280714442D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00166>
5.95860731484178

><pIC50 value against TTDC00077>
6.50863830616573

$$$$

  Mrv0541 04051115152D          

 24 27  0  0  0  0            999 V2000
    0.9475   -0.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -0.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    0.0960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053   -0.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909   -1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053   -1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330   -1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815   -1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -1.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -0.8639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -0.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677   -0.3210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067   -2.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    0.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253    1.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    2.7398    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004    3.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679    2.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2 11  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  8  7  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 15 14  2  0  0  0  0
 15 18  1  0  0  0  0
 15 16  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END

><pIC50 value against TTDC00166>
7.45593195564972

><pIC50 value against TTDC00077>
6.49485002168009

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDC00166>
5.63827216398241

><pIC50 value against TTDC00077>
8.06048074738138

$$$$

          11280715172D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -1.8083    5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958    4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250    6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583    6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958    6.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9833    4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958    3.4833    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5000    3.4458    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2875    4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208    4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792    3.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083    3.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458    6.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0625    6.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6625   -0.6167    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4500    1.3083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4583    1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7583    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7250    5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000    4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958    3.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5208    5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125    4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    3.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6958    4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  4  2  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14 12  2  0     0  0
 15 13  2  0     0  0
 16  6  2  0     0  0
 17  5  2  0     0  0
 18 28  1  0     0  0
 19 31  1  0     0  0
 20 30  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23 13  1  0     0  0
 24 12  1  0     0  0
 25 14  1  0     0  0
 26 15  1  0     0  0
 27 18  1  0     0  0
 28 33  1  0     0  0
 29 32  1  0     0  0
 30 21  1  0     0  0
 31 22  1  0     0  0
 32 20  1  0     0  0
 33 19  1  0     0  0
 34 27  1  0     0  0
 35 23  2  0     0  0
 36 24  2  0     0  0
 37 36  1  0     0  0
 38 35  1  0     0  0
  7  5  1  0     0  0
 10 15  1  0     0  0
 14 11  1  0     0  0
 38 26  2  0     0  0
 37 25  2  0     0  0
 29 18  1  0     0  0
M  END

><pIC50 value against TTDC00166>
6.61978875828839

><pIC50 value against TTDC00077>
6.45593195564972

$$$$

          08180812472D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
   15.1970   -9.4267    0.0000 S   0  0  0  0  0  0           0  0  0
   15.7451  -10.0423    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3332  -10.7530    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5283  -10.5850    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4436   -9.7639    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9170  -11.1332    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7287   -9.3519    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8776  -10.9997    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1627  -10.5877    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1627   -9.7639    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8776   -9.3519    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5883   -9.7639    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3032   -9.3519    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0180   -9.7639    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0180  -10.5877    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3032  -10.9997    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5883  -10.5877    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5664   -9.9534    0.0000 N   0  0  0  0  0  0           0  0  0
   17.0504  -10.6221    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8716  -10.5332    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4239  -11.1488    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1731  -10.8117    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0884   -9.9905    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2835   -9.8225    0.0000 S   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  1  5  1  0     0  0
  4  6  2  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
  8 17  1  0     0  0
 12 17  1  0     0  0
  7 14  1  0     0  0
  5  7  2  0     0  0
 19 20  1  0     0  0
 18 19  1  0     0  0
  2 18  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
M  END

><pIC50 value against TTDC00166>
7.45593195564972

><pIC50 value against TTDC00077>
6.49757288001557

$$$$
